diff --git a/.github/workflows/installation_test.yml b/.github/workflows/installation_test.yml index 2687cccb..81ee3605 100644 --- a/.github/workflows/installation_test.yml +++ b/.github/workflows/installation_test.yml @@ -88,4 +88,61 @@ jobs: env: GITHUB_TOKEN: ${{ secrets.GITHUB_TOKEN }} RID: ${{ github.run_id }} - + + test-socket: + defaults: + run: + shell: bash -l {0} + runs-on: ubuntu-latest + strategy: + max-parallel: 5 + + steps: + - uses: actions/checkout@v3 + - uses: conda-incubator/setup-miniconda@v2 + with: + python-version: "3.10" + mamba-version: "*" + channels: conda-forge,alchem0x2a,defaults + channel-priority: true + activate-environment: sparc-api-test + - name: Install dependencies + run: | + # mamba install -c conda-forge ase>=3.22 pymatgen flake8 pytest + mamba install -c conda-forge make compilers openmpi fftw scalapack openblas + - name: Install package + run: | + pip install -e ".[test]" + # Download the external psp data + python -m sparc.download_data + - name: Download SPARC output files to SPARC-master + run: | + # TODO: merge to master + wget -O SPARC-socket.zip https://codeload.github.com/alchem0x2A/SPARC/zip/refs/heads/socket + unzip SPARC-socket.zip + - name: Compile SPARC with socket + run: | + cd SPARC-socket/src + make clean + make -j2 USE_SOCKET=1 USE_MKL=0 USE_SCALAPACK=1 DEBUG_MODE=1 + ls ../lib + - name: Test with pytest + run: | + ls ./SPARC-socket/lib/sparc + PWD=$(pwd) + export SPARC_TESTS_DIR="${PWD}/SPARC-socket/tests" + export ASE_SPARC_COMMAND="mpirun -n 1 ${PWD}/SPARC-socket/lib/sparc" + export SPARC_DOC_PATH="${PWD}/SPARC-socket/doc/.LaTeX" + coverage run -a -m pytest -svv tests/ + coverage json --omit="tests/*.py" + coverage html --omit="tests/*.py" + COVERAGE=`cat coverage.json | jq .totals.percent_covered | xargs printf '%.*f' 0` + echo "Current coverage is $COVERAGE" + echo "COVPERCENT=$COVERAGE" >> $GITHUB_ENV + + - name: Lint with flake8 + run: | + echo $CONDA_PREFIX + conda info + flake8 sparc/ --count --select=E9,F63,F7,F82 --show-source --statistics + flake8 sparc/ --count --exit-zero --max-complexity=10 --max-line-length=127 --statistics diff --git a/.gitignore b/.gitignore index 59d8d699..10eb59c0 100644 --- a/.gitignore +++ b/.gitignore @@ -780,3 +780,5 @@ examples/ex1-ase/ /*.inpt* /*.log /*.psp8 +/test-1/ +/test-2/ diff --git a/README.md b/README.md index a5c948e8..bcbdda33 100644 --- a/README.md +++ b/README.md @@ -320,7 +320,7 @@ unit system: | | | `xc=vdwdf1` or `xc=vdw-df` | `EXCHANGE_CORRELATION: vdWDF1` | | | | `xc=vdwdf2` or `xc=vdw-df2` | `EXCHANGE_CORRELATION: vdWDF2` | | | | `xc=scan` | `EXCHANGE_CORRELATION: SCAN` | -| `h` | Real grid spacing (Å) | `h=0.2` | `FD_GRID: Nx Ny Nz` (nearest int value) | +| `h` | Real grid spacing (Å) | `h=0.2` | `MESH_GRID: 0.38` (in Bohr) | | `gpts` | Explicit grid points | `gpts=[10, 10, 10]` | `FD_GRID: 10 10 10` | | `kpts` | Kpoint mesh | `kpts=[3, 3, 3]` | `KPOINT_GRID: 3 3 3` | | `convergence` | Dict of convergence criteria (see below) | | | @@ -357,6 +357,139 @@ from sparc.calculator import SPARC calc = SPARC(xc="PBE", kpts=(9, 9, 9), h=0.25, directory="sparc-calc.sparc", convergence={"energy": 1.e-4}) ``` +## Advanced Usage: SPARC-X-API as a Socket Interface + +*Disclaimer: The socket communication feature in SPARC and SPARC-X-API are experimental and subject to changes until the release of v2.0 SPARC-X-API.* + +### Overview +Experienced users can now harness the power of SPARC and SPARC-X-API's +socket communication layer to build efficient and flexible +computational workflows. By integrating a socket communication +interface directly into SPARC, users can significantly reduce the +overhead typically associated with file I/O during calculation +restarts. This feature is particularly beneficial for tasks involving +repetitive operations like structural optimization and saddle point +searches, where traditional file-based communication can become a +bottleneck. + +**Requirements**: the SPARC binary must be manually compiled from the source +code with [socket +support](https://github.com/alchem0x2A/SPARC/tree/socket) and with the +`USE_SOCKET=1` flag enabled (see the [installation +instructions](https://github.com/alchem0x2A/SPARC/tree/socket). + +### Usage +The socket communication layer in SPARC and SPARC-X-API are designed for: +- **Efficiency:** Eliminates the need for intermediate file I/O, directly streaming data between processes. +- **Speed:** Enhances the performance of iterative calculations, crucial for large-scale simulations. +- **Flexibility:** Allows dynamic modification of calculation parameters without the need to restart the process. + +The communication protocol implemented in SPARC and SPARC-X-API +adheres to the [i-PI protocol](https://github.com/i-pi/i-pi) +standard. Specifically, we implement the original i-PI protocol within +the SPARC C-source code, while the python SPARC-X-API uses a +backward-compatible protocol based on i-PI. The dual-mode design is aimed for both low-level and +high-level interfacing of the DFT codes, providing the following features: + +1. **Unified Interface**: A consistent interface for both client and server codes, simplifying user interaction across different modes. +2. **Versatile Operation Modes:** Supports various modes (Local-only, Client, Server) to cater to diverse computational needs. +3. **Seamless Calculation Restart:** Automates the restarting process on the client side, enhancing user convenience. + +Based on the user scenarios, the socket communication layer can be accessed via the following approaches: + +1. **SPARC binary only** + + SPARC binary with socket support can be readily coupled with any i-PI compatible socker server, such as + `ase.calculators.socketio.SocketIOCalculator`, for example + + ```python + from ase.calculators.socketio import SocketIOCalculator + from subprocess import Popen + calc = SocketIOCalculator(port=31415) + with calc: + # Start sparc at background + process = Popen("mpirun -n 8 sparc -name SPARC -socket localhost:31415", shell=True) + # Single point calculations + process.kill() + ``` + + The end user is responsible for generating the input files and + making sure the same atoms structures are used by + `SocketIOCalculator` and the SPARC binary. The mode is also limited + to be run on a single computer system. + + +2. **Local-only Mode** + + Ideal for standalone calculations, this mode simulates a conventional calculator while benefiting from socket-based efficiency. + + ```python + with SPARC(use_socket=True, **normal_parameters) as calc: + # Execute single-point calculations + ``` + For most users we recommend using this mode when performing a calculation on a single HPC node. + +3. **Client (Relay) Mode** + + In this mode, the `sparc.SPARC` calculator servers as a passive + client which listens to a remote i-PI-compatible server. When + messages are received on the client side, it relays the relevant + message to a local SPARC binary and send results back through the + socket pipe. The server side can either be a normal i-PI compatible + server (such as `SocketIOCalculator`) or server-mode `sparc.SPARC` (see 4). + + Start the client by: + ```python + client = SPARC(use_socket=True, + socket_params=dict(host="host.address.com", port=31415)) + with client: + client.run() + ``` + + Or via Command-Line: + ```bash + python -m sparc.client -s host:port + ``` + + Note: when running SPARC-X-API as a socket client, the atoms object + can be ommitted (is the server also runs the SPARC protocol). When + new atoms positions and parameters arrive, the client will + automatically determine if it is necessary to restart the SPARC + subprocess. + +4. **Server Mode** + + Paired with the client mode in (3), SPARC-X-API can be run as a + socket server, isolated from the node that performs the + computation. This can be useful for highly-distributed + computational workflows. + + On the server node, run: + ```python + server_calc = SPARC(use_socket=True, socket_params=dict(port=31415, server_only=True), **normal_parameters) + with server_calc: + # Execute single point calculations for atoms_1 + # Execute single point calculations for atoms_2 + ``` + + In this case, the server will opens `0.0.0.0:31415` for + connection. Make sure your server is directly accessible from the + clients and the port is not occupied. The socker server is capable + of receiving `raw_results` directly from the clients, making it + possible to access `server_calc.raw_results` without access to the + file systems on the client side. + + +### (In-progress) Controlling SPARC routines from socket interface + +Our SPARC socket protocol designs allows bidirectional control of +internal SPARC routines. Local- or server-mode `sparc.SPARC` +calculators can communicate with the SPARC binary via functions like +`set_params`. This can be useful for applications like on-the-fly +force field learning, electron density fitting, setting up boundary +conditions etc. Applications will be updated in both SPARC and +SPARC-X-API repositories. + ## Troubleshooting diff --git a/setup.py b/setup.py index ed35c9cf..64ad9d27 100644 --- a/setup.py +++ b/setup.py @@ -17,18 +17,14 @@ setup( name="sparc-x-api", - version="1.0.2", + version="1.0.3", python_requires=">=3.8", description="Python API for the SPARC DFT Code", author="Tian Tian, Ben Comer", author_email="alchem0x2a@gmail.com, ben.comer@gatech.edu", url="https://github.com/SPARC-X/SPARC-X-API", packages=find_packages(), - install_requires=[ - "ase>=3.22.0", - "numpy>=1.22", - "packaging>=20.0" - ], + install_requires=["ase>=3.22.0", "numpy>=1.22", "packaging>=20.0", "psutil>=5.0.0"], entry_points={ "ase.io": [ "sparc = sparc.io", diff --git a/sparc/calculator.py b/sparc/calculator.py index 7bc7f35f..6c6efd17 100644 --- a/sparc/calculator.py +++ b/sparc/calculator.py @@ -1,18 +1,40 @@ import datetime import os +import signal import subprocess import tempfile from pathlib import Path from warnings import warn, warn_explicit import numpy as np +import psutil from ase.atoms import Atoms from ase.calculators.calculator import Calculator, FileIOCalculator, all_changes from ase.units import Bohr, GPa, Hartree, eV +from ase.utils import IOContext +from ase.stress import full_3x3_to_voigt_6_stress from .api import SparcAPI from .io import SparcBundle -from .utils import _find_default_sparc, deprecated, h2gpts, locate_api +from .socketio import ( + SPARCProtocol, + SPARCSocketClient, + SPARCSocketServer, + generate_random_socket_name, +) +from .utils import ( + _find_default_sparc, + _find_mpi_process, + _get_slurm_jobid, + _locate_slurm_step, + _slurm_signal, + compare_dict, + deprecated, + h2gpts, + locate_api, + monitor_process, + time_limit, +) # Below are a list of ASE-compatible calculator input parameters that are # in Angstrom/eV units @@ -26,10 +48,23 @@ "nbands", ] -defaultAPI = SparcAPI() - - -class SPARC(FileIOCalculator): +# The socket mode in SPARC calculator uses a relay-based mechanism +# Several scenarios: +# 1) use_socket = False --> Turn off all socket communications. SPARC runs from cold-start +# 2) use_socket = True, port < 0 --> Only connect the sparc binary using ephemeral unix socket. Interface appears as if it is a normal calculator +# 3) use_socket = True, port > 0 --> Use an out-going socket to relay information +# 4) use_socket = True, server_only = True --> Act as a SocketServer +# We do not support outgoing unix socket because the limited user cases +default_socket_params = { + "use_socket": False, # Main switch to use socket or not + "host": "localhost", # Name of the socket host (only outgoing) + "port": -1, # Port number of the outgoing socket + "allow_restart": True, # If True, allow the socket server to restart + "server_only": False, # Start the calculator as a server +} + + +class SPARC(FileIOCalculator, IOContext): """Calculator interface to the SPARC codes via the FileIOCalculator""" implemented_properties = ["energy", "forces", "fermi", "stress"] @@ -39,7 +74,7 @@ class SPARC(FileIOCalculator): default_params = { "xc": "pbe", "kpts": (1, 1, 1), - "h": 0.25, # Angstrom + "h": 0.25, # Angstrom equivalent to MESH_SPACING = 0.47 } def __init__( @@ -55,6 +90,9 @@ def __init__( sparc_json_file=None, sparc_doc_path=None, check_version=False, + keep_old_files=False, + use_socket=False, + socket_params={}, **kwargs, ): """ @@ -72,8 +110,18 @@ def __init__( sparc_json_file (str, optional): Path to a JSON file with SPARC parameters. sparc_doc_path (str, optional): Path to the SPARC doc LaTeX code for parsing parameters. check_version (bool): Check if SPARC and document versions match + keep_old_files (bool): Whether older SPARC output files should be preserved. + If True, SPARC program will rewrite the output files + with suffix like .out_01, .out_02 etc + use_socket (bool): Main switch for the socket mode. Alias for socket_params["use_socket"] + socket_params (dict): Parameters to control the socket behavior. Please check default_socket_params **kwargs: Additional keyword arguments to set up the calculator. """ + self.validator = locate_api(json_file=sparc_json_file, doc_path=sparc_doc_path) + self.valid_params = {} + self.special_params = {} + self.inpt_state = {} # Store the inpt file states + self.system_state = {} # Store the system parameters (directory, bundle etc) FileIOCalculator.__init__( self, restart=None, @@ -84,16 +132,15 @@ def __init__( **kwargs, ) - # sparc bundle will set the label + # sparc bundle will set the label. self.label will be available after the init if label is None: label = "SPARC" if restart is None else None - self.validator = locate_api(json_file=sparc_json_file, doc_path=sparc_doc_path) self.sparc_bundle = SparcBundle( directory=Path(self.directory), mode="w", atoms=self.atoms, - label=label, + label=label, # The order is tricky here. Use label not self.label psp_dir=psp_dir, validator=self.validator, ) @@ -101,15 +148,196 @@ def __init__( # Try restarting from an old calculation and set results self._restart(restart=restart) - # Sanitize the kwargs by converting lower -- > upper - # and perform type check - self.valid_params, self.special_params = self._sanitize_kwargs(kwargs) - self.log = self.directory / log if log is not None else None + # self.log = self.directory / log if log is not None else None + self.log = log + self.keep_old_files = keep_old_files if check_version: self.sparc_version = self.detect_sparc_version() else: self.sparc_version = None + # Partially update the socket params, so that when setting use_socket = True, + # User can directly use the socket client + self.socket_params = default_socket_params.copy() + # Everything in argument socket_params will overwrite + self.socket_params.update(use_socket=use_socket) + self.socket_params.update(**socket_params) + + # TODO: check parameter compatibility with socket params + self.process = None + # self.pid = None + + # Initialize the socket settings + self.in_socket = None + self.out_socket = None + self.ensure_socket() + + def _compare_system_state(self): + """Check if system parameters like command etc have changed + + Returns: + bool: True if all parameters are the same otherwise False + """ + old_state = self.system_state.copy() + new_state = self._dump_system_state() + for key, val in old_state.items(): + new_val = new_state.pop(key, None) + if isinstance(new_val, dict): + if not compare_dict(val, new_val): + return False + else: + if not val == new_val: + return False + if new_state == {}: + return True + else: + return False + + def _compare_calc_parameters(self, atoms, properties): + """Check if SPARC calculator parameters have changed + + Returns: + bool: True if no change, otherwise False + """ + _old_inpt_state = self.inpt_state.copy() + _new_inpt_state = self._generate_inpt_state(atoms, properties) + result = True + if set(_new_inpt_state.keys()) != set(_old_inpt_state.keys()): + result = False + else: + for key, old_val in _old_inpt_state.items(): + new_val = _new_inpt_state[key] + # TODO: clean up bool + if isinstance(new_val, (str, bool)): + if new_val != old_val: + result = False + break + elif isinstance(new_val, (int, float)): + if not np.isclose(new_val, old_val): + result = False + break + elif isinstance(new_val, (list, np.ndarray)): + if not np.isclose(new_val, old_val).all(): + result = False + break + return result + + def _dump_system_state(self): + """Returns a dict with current system parameters + + changing these parameters will cause the calculator to reload + especially in the use_socket = True case + """ + system_state = { + "label": self.label, + "directory": self.directory, + "command": self.command, + "log": self.log, + "socket_params": self.socket_params, + } + return system_state + + def ensure_socket(self): + # TODO: more ensure directory to other place? + if not self.directory.is_dir(): + os.makedirs(self.directory, exist_ok=True) + if not self.use_socket: + return + if self.in_socket is None: + if self.socket_mode == "server": + # TODO: Exception for wrong port + self.in_socket = SPARCSocketServer( + port=self.socket_params["port"], + log=self.openfile(self._indir(ext=".log", label="socket"), mode="w"), + parent=self, + ) + else: + socket_name = generate_random_socket_name() + print(f"Creating a socket server with name {socket_name}") + self.in_socket = SPARCSocketServer( + unixsocket=socket_name, + # TODO: make the log fd persistent + log=self.openfile(self._indir(ext=".log", label="socket"), mode="w"), + parent=self, + ) + # TODO: add the outbound socket client + # TODO: we may need to check an actual socket server at host:port?! + # At this stage, we will need to wait the actual client to join + if self.out_socket is None: + if self.socket_mode == "client": + self.out_socket = SPARCSocketClient( + host=self.socket_params["host"], + port=self.socket_params["port"], + # TODO: change later + log=self.openfile("out_socket.log"), + # TODO: add the log and timeout part + parent_calc=self, + ) + + def __enter__(self): + """Reset upon entering the context.""" + IOContext.__enter__() + self.reset() + self.close() + return self + + def __exit__(self, type, value, traceback): + """Exiting the context manager and reset process""" + IOContext.__exit__(type, value, traceback) + self.close() + return + + @property + def use_socket(self): + return self.socket_params["use_socket"] + + @property + def socket_mode(self): + """The mode of the socket calculator: + + disabled: pure SPARC file IO interface + local: Serves as a local SPARC calculator with socket support + client: Relay SPARC calculation + server: Remote server + """ + if self.use_socket: + if self.socket_params["port"] > 0: + if self.socket_params["server_only"]: + return "server" + else: + return "client" + else: + return "local" + else: + return "disabled" + + def _indir(self, ext, label=None, occur=0, d_format="{:02d}"): + return self.sparc_bundle._indir( + ext=ext, label=label, occur=occur, d_format=d_format + ) + + @property + def log(self): + return self.directory / self._log + + @log.setter + def log(self, log): + # Stripe the parent direcoty information + if log is not None: + self._log = Path(log).name + else: + self._log = "sparc.log" + return + + @property + def in_socket_filename(self): + # The actual socket name for inbound socket + # Return name as /tmp/ipi_sparc_ + if self.in_socket is None: + return "" + else: + return self.in_socket.socket_filename + @property def directory(self): if hasattr(self, "sparc_bundle"): @@ -149,14 +377,20 @@ def sort(self): """Like Vasp calculator ASE atoms --> sort --> SPARC """ - return self.sparc_bundle.sorting["sort"] + if self.sparc_bundle.sorting is None: + return None + else: + return self.sparc_bundle.sorting["sort"] @property def resort(self): """Like Vasp calculator SPARC --> resort --> ASE atoms """ - return self.sparc_bundle.sorting["resort"] + if self.sparc_bundle.sorting is None: + return None + else: + return self.sparc_bundle.sorting["resort"] def check_state(self, atoms, tol=1e-9): """Updated check_state method. @@ -164,6 +398,8 @@ def check_state(self, atoms, tol=1e-9): so we add a zero magmoms to the atoms for comparison if it does not exist. reading a result from the .out file has only precision up to 10 digits + + """ atoms_copy = atoms.copy() if "initial_magmoms" not in atoms_copy.arrays: @@ -173,7 +409,7 @@ def check_state(self, atoms, tol=1e-9): ] * len(atoms_copy) ) - # First we check for default changes + system_changes = FileIOCalculator.check_state(self, atoms_copy, tol=tol) # A few hard-written rules. Wrapping should only affect the position if "positions" in system_changes: @@ -181,6 +417,10 @@ def check_state(self, atoms, tol=1e-9): new_system_changes = FileIOCalculator.check_state(self, atoms_copy, tol=tol) if "positions" not in new_system_changes: system_changes.remove("positions") + + system_state_changed = not self._compare_system_state() + if system_state_changed: + system_changes.append("system_state") return system_changes def _make_command(self, extras=""): @@ -215,20 +455,77 @@ def _make_command(self, extras=""): self.command = command_env return f"{self.command} {extras}" - def calculate(self, atoms=None, properties=["energy"], system_changes=all_changes): - """Perform a calculation step""" + def check_input_atoms(self, atoms): + """Check if input atoms are valid for SPARC inputs. + Raises: + ValueError: if the atoms structure is not suitable for SPARC input file + """ # Check if the user accidentally provides atoms unit cell without vacuum if atoms and np.any(atoms.cell.cellpar()[:3] == 0): msg = "Cannot setup SPARC calculation because at least one of the lattice dimension is zero!" - if any([bc_ is False for bc_ in atoms.pbc]): + if any([not bc_ for bc_ in atoms.pbc]): msg += " Please add a vacuum in the non-periodic direction of your input structure." raise ValueError(msg) + # SPARC only supports orthogonal lattice when Dirichlet BC is used + if any([not bc_ for bc_ in atoms.pbc]): + if not np.isclose(atoms.cell.angles(), [90.0, 90.0, 90.0], 1.0e-4).all(): + raise ValueError( + ( + "SPARC only supports orthogonal lattice when Dirichlet BC is used! " + "Please modify your atoms structures" + ) + ) + for i, bc_ in enumerate(atoms.pbc): + if bc_: + continue + direction = "xyz"[i] + min_pos, max_pos = atoms.positions[:, i].min(), atoms.positions[:, i].max() + cell_len = atoms.cell.lengths()[i] + if (min_pos < 0) or (max_pos > cell_len): + raise ValueError( + ( + f"You have Dirichlet BC enabled for {direction}-direction, " + "but atoms positions are out of domain. " + "SPARC calculator cannot continue. " + "Please consider using atoms.center() to reposition your atoms." + ) + ) + # Additionally, we should not allow use to calculate pbc=False with CALC_STRESS=1 + if all([not bc_ for bc_ in atoms.pbc]): # All Dirichlet + calc_stress = self.parameters.get("calc_stress", False) + if calc_stress: + raise ValueError( + "Cannot set CALC_STRESS=1 for non-periodic system in SPARC!" + ) + return + + def calculate(self, atoms=None, properties=["energy"], system_changes=all_changes): + """Perform a calculation step""" + + self.check_input_atoms(atoms) Calculator.calculate(self, atoms, properties, system_changes) + + # Extra check for inpt parameters since check_state won't accept properties + # inpt should only change when write_inpt is actually called + param_changed = not self._compare_calc_parameters(atoms, properties) + if param_changed: + system_changes.append("parameters") + + if self.socket_mode in ("local", "client"): + self._calculate_with_socket( + atoms=atoms, properties=properties, system_changes=system_changes + ) + return + + if self.socket_mode == "server": + self._calculate_as_server(atoms=atoms, properties=properties, system_changes=system_changes) + return self.write_input(self.atoms, properties, system_changes) self.execute() self.read_results() # Extra step, copy the atoms back to original atoms, if it's an # geopt or aimd calculation + # This will not occur for socket calculator because it's using the static files if ("geopt" in self.raw_results) or ("aimd" in self.raw_results): # Update the parent atoms atoms.set_positions(self.atoms.positions, apply_constraint=False) @@ -241,6 +538,94 @@ def calculate(self, atoms=None, properties=["energy"], system_changes=all_change self.atoms.get_initial_magnetic_moments() ) + def _calculate_as_server(self, atoms=None, properties=["energy"], + system_changes=all_changes): + """Use the server component to send instructions to socket + """ + ret, raw_results = self.in_socket.calculate_new_protocol( + atoms=atoms, params=self.parameters + ) + self.raw_results = raw_results + if "stress" not in self.results: + virial_from_socket = ret.get("virial", np.zeros(6)) + stress_from_socket = -full_3x3_to_voigt_6_stress(virial_from_socket) / atoms.get_volume() + self.results["stress"] = stress_from_socket + # Energy and forces returned in this case do not need + # resorting, since they are already in the same format + self.results["energy"] = ret["energy"] + self.results["forces"] = ret["forces"] + return + + def _calculate_with_socket( + self, atoms=None, properties=["energy"], system_changes=all_changes + ): + """Perform one socket single point calculation""" + # TODO: merge this part + if self.process is None: + if self.detect_socket_compatibility() is not True: + raise RuntimeError( + "Your sparc binary is not compiled with socket support!" + ) + + if any( + [ + p in system_changes + for p in ("numbers", "pbc", "parameters", "system_state") + ] + ): + if self.process is not None: + if not self.socket_params["allow_restart"]: + raise RuntimeError( + ( + f"System has changed {system_changes} and the " + "calculator needs to be restarted!\n" + "Please set socket_params['allow_restart'] = True " + "if you want to continue" + ) + ) + else: + print( + f"{system_changes} have changed since last calculation. Restart the socket process." + ) + self.close(keep_out_socket=True) + + if self.process is None: + self.ensure_socket() + self.write_input(atoms) + cmds = self._make_command( + extras=f"-socket {self.in_socket_filename}:unix -name {self.label}" + ) + # Use the IOContext class's lazy context manager + # TODO what if self.log is None + fd_log = self.openfile(self.log) + self.process = subprocess.Popen( + cmds, + shell=True, + stdout=fd_log, + stderr=fd_log, + cwd=self.directory, + universal_newlines=True, + bufsize=0, + ) + # in_socket is a server + ret = self.in_socket.calculate_origin_protocol(atoms[self.sort]) + # The results are parsed from file outputs (.static + .out) + # Except for stress, they should be exactly the same as socket returned results + self.read_results() # + assert np.isclose( + ret["energy"], self.results["energy"] + ), "Energy values from socket communication and output file are different! Please contact the developers." + assert np.isclose( + ret["forces"][self.resort], self.results["forces"] + ).all(), "Force values from socket communication and output file are different! Please contact the developers." + # For stress information, we make sure that the stress is always present + if "stress" not in self.results: + virial_from_socket = ret.get("virial", np.zeros(6)) + stress_from_socket = -full_3x3_to_voigt_6_stress(virial_from_socket) / atoms.get_volume() + self.results["stress"] = stress_from_socket + self.system_state = self._dump_system_state() + return + def get_stress(self, atoms=None): """Warn user the dimensionality change when using stress""" if "stress_equiv" in self.results: @@ -261,35 +646,31 @@ def _check_input_exclusion(self, input_parameters, atoms=None): if key in input_parameters: count += 1 if count > 1: - # TODO: change to ExclusionParameterError raise ValueError( "ECUT, MESH_SPACING, FD_GRID cannot be specified simultaneously!" ) # Rule 2: LATVEC_SCALE, CELL if ("LATVEC_SCALE" in input_parameters) and ("CELL" in input_parameters): - # TODO: change to ExclusionParameterError raise ValueError( "LATVEC_SCALE and CELL cannot be specified simultaneously!" ) # When the cell is provided via ase object, we will forbid user to provide # LATVEC, LATVEC_SCALE or CELL - # TODO: make sure the rule makes sense for molecules if atoms is not None: if any([p in input_parameters for p in ["LATVEC", "LATVEC_SCALE", "CELL"]]): raise ValueError( - "When passing an ase atoms object, LATVEC, LATVEC_SCALE or CELL cannot be set simultaneously!" + ( + "When passing an ase atoms object, LATVEC, LATVEC_SCALE or CELL cannot be set simultaneously! \n" + "Please set atoms.cell instead" + ) ) def _check_minimal_input(self, input_parameters): - """Check if the minimal input set is satisfied - - TODO: maybe we need to move the minimal set to class default - """ + """Check if the minimal input set is satisfied""" for param in ["EXCHANGE_CORRELATION", "KPOINT_GRID"]: if param not in input_parameters: - # TODO: change to MissingParameterError raise ValueError(f"Parameter {param} is not provided.") # At least one from ECUT, MESH_SPACING and FD_GRID must be provided if not any( @@ -299,12 +680,10 @@ def _check_minimal_input(self, input_parameters): "You should provide at least one of ECUT, MESH_SPACING or FD_GRID." ) - def write_input(self, atoms, properties=[], system_changes=[]): - """Create input files via SparcBundle""" - # import pdb; pdb.set_trace() - # print("Calling the properties: ", properties) - FileIOCalculator.write_input(self, atoms, properties, system_changes) - + def _generate_inpt_state(self, atoms, properties=[]): + """Return a key:value pair to be written to inpt file + This is an immutable dict as the ground truth + """ converted_params = self._convert_special_params(atoms=atoms) input_parameters = converted_params.copy() input_parameters.update(self.valid_params) @@ -318,7 +697,19 @@ def write_input(self, atoms, properties=[], system_changes=[]): self._check_input_exclusion(input_parameters, atoms=atoms) self._check_minimal_input(input_parameters) + return input_parameters + def write_input(self, atoms, properties=[], system_changes=[]): + """Create input files via SparcBundle + Will use the self.keep_sold_files options to keep old output files + like .out_01, .out_02 etc + """ + # import pdb; pdb.set_trace() + FileIOCalculator.write_input(self, atoms, properties, system_changes) + input_parameters = self._generate_inpt_state(atoms, properties=properties) + + # TODO: make sure the sorting reset is justified (i.e. what about restarting?) + self.sparc_bundle.sorting = None self.sparc_bundle._write_ion_and_inpt( atoms=atoms, label=self.label, @@ -336,8 +727,20 @@ def write_input(self, atoms, properties=[], system_changes=[]): input_parameters=input_parameters, ) + output_patterns = [".out", ".static", ".eigen", ".aimd", "geopt"] + # We just remove the output files, in case the user has psp files manually copied + if self.keep_old_files is False: + for f in self.directory.glob("*"): + if (f.is_file()) and any( + [f.suffix.startswith(p) for p in output_patterns] + ): + os.remove(f) + self.inpt_state = input_parameters + self.system_state = self._dump_system_state() + return + def execute(self): - """Make the calculation. Note we probably need to use a better handling of background process!""" + """Make a normal SPARC calculation without socket. Note we probably need to use a better handling of background process!""" extras = f"-name {self.label}" command = self._make_command(extras=extras) self.print_sysinfo(command) @@ -345,11 +748,11 @@ def execute(self): try: if self.log is not None: with open(self.log, "a") as fd: - self.proc = subprocess.run( + self.process = subprocess.run( command, shell=True, cwd=self.directory, stdout=fd ) else: - self.proc = subprocess.run( + self.process = subprocess.run( command, shell=True, cwd=self.directory, stdout=None ) except OSError as err: @@ -357,7 +760,7 @@ def execute(self): raise EnvironmentError(msg) from err # We probably don't want to wait the - errorcode = self.proc.returncode + errorcode = self.process.returncode if errorcode > 0: msg = f"SPARC failed with command {command}" f"with error code {errorcode}" @@ -365,6 +768,85 @@ def execute(self): return + def close(self, keep_out_socket=False): + """Close the socket communication, the SPARC process etc""" + if self.in_socket is not None: + self.in_socket.close() + + if (self.out_socket is not None) and (not keep_out_socket): + self.out_socket.close() + + # import pdb; pdb.set_trace() + # In most cases if in_socket is closed, the SPARC process should also exit + if self.process: + with time_limit(5): + ret = self.process.poll() + if ret is None: + print("Force terminate the sparc process!") + self._send_mpi_signal(signal.SIGKILL) + else: + print(f"SPARC process exists with code {ret}") + + # TODO: check if in_socket should be merged + self.in_socket = None + if not keep_out_socket: + self.out_socket = None + self._reset_process() + + def _send_mpi_signal(self, sig): + """Send signal to the mpi process within self.process + If the process cannot be found, return without affecting the state + + This is a method taken from the vasp_interactive project + """ + try: + pid = self.process.pid + psutil_proc = psutil.Process(pid) + except Exception as e: + warn("SPARC process no longer exists. Will reset the calculator.") + self._reset_process() + return + + if (self.pid == pid) and getattr(self, "mpi_match", None) is not None: + match = self.mpi_match + else: + # self.pid = pid + match = _find_mpi_process(pid) + self.mpi_match = match + if (match["type"] is None) or (match["process"] is None): + warn( + "Cannot find the mpi process or you're using different ompi wrapper. Will not send stop signal to mpi." + ) + return + elif match["type"] == "mpi": + mpi_process = match["process"] + mpi_process.send_signal(sig) + elif match["type"] == "slurm": + slurm_step = match["process"] + _slurm_signal(slurm_step, sig) + else: + raise ValueError("Unsupported process type!") + return + + def _reset_process(self): + """Reset the record for process in the calculator. + Useful if the process is missing or reset the calculator. + """ + # Reset process tracker + self.process = None + # self.pid = None + if hasattr(self, "mpi_match"): + self.mpi_match = None + self.mpi_state = None + + @property + def pid(self): + """The pid for the stored process""" + if self.process is None: + return None + else: + return self.process.pid + @property def raw_results(self): return getattr(self.sparc_bundle, "raw_results", {}) @@ -443,26 +925,108 @@ def detect_sparc_version(self): ) return version - def _sanitize_kwargs(self, kwargs): - """Convert known parameters from""" + + def run_client(self, atoms=None, use_stress=False): + """Main method to start the client code + """ + if not self.socket_mode == "client": + raise RuntimeError("Cannot use SPARC.run_client if the calculator is not configured in client mode!") + + self.out_socket.run(atoms, use_stress) + + def detect_socket_compatibility(self): + """Test if the sparc binary supports socket mode""" + try: + cmd = self._make_command() + except EnvironmentError: + return False + with tempfile.TemporaryDirectory() as tmpdir: + proc = subprocess.run(cmd, shell=True, cwd=tmpdir, capture_output=True) + output = proc.stdout.decode("ascii") + if "USAGE:" not in output: + raise EnvironmentError( + "Cannot find the sparc executable! Please make sure you have the correct setup" + ) + compatibility = "-socket" in output + return compatibility + + def set(self, **kwargs): + """Overwrite the initial parameters""" + # Do not use JSON Schema for these arguments + if "label" in kwargs: + self.label = kwargs.pop("label") + + if "directory" in kwargs: + # str() call to deal with pathlib objects + self.directory = str(kwargs.pop("directory")) + + if "log" in kwargs: + self.log = kwargs.pop("log") + + if "check_version" in kwargs: + self.check_version = bool(kwargs.pop("check_version")) + + if "keep_old_files" in kwargs: + self.keep_old_files = kwargs.pop("keep_old_files") + + if "atoms" in kwargs: + self.atoms = kwargs.pop("atoms") # Resets results + + if "command" in kwargs: + self.command = kwargs.pop("command") + + # For now we don't let the user to hot-swap socket + if ("use_socket" in kwargs) or ("socket_params" in kwargs): + raise NotImplementedError("Hot swapping socket parameter is not supported!") + + self._sanitize_kwargs(**kwargs) + set_params = {} + set_params.update(self.special_params) + set_params.update(self.valid_params) + changed = super().set(**set_params) + if changed != {}: + self.reset() + + return changed + + def _sanitize_kwargs(self, **kwargs): + """Convert known parameters from JSON API""" validator = self.validator - valid_params = {} - special_params = self.default_params.copy() + if self.special_params == {}: + init = True + self.special_params = self.default_params.copy() + else: + init = False + # User input gpts will overwrite default h + # but user cannot put h and gpts both + if "gpts" in kwargs: + h = self.special_params.pop("h", None) + if (h is not None) and (not init): + warn("Parameter gpts will overwrite previously set parameter h.") + elif "h" in kwargs: + gpts = self.special_params.pop("gpts", None) + if (gpts is not None) and (not init): + warn("Parameter h will overwrite previously set parameter gpts.") + + upper_valid_params = set() # Valid SPARC parameters in upper case # SPARC API is case insensitive for key, value in kwargs.items(): if key in self.special_inputs: - special_params[key] = value + # Special case: ignore h when gpts provided + + self.special_params[key] = value else: key = key.upper() - if key in valid_params: - warn( - f"Parameter {key} (case-insentivie) appears multiple times in the calculator setup!" - ) + if key in upper_valid_params: + warn(f"Parameter {key} (case-insentive) appears multiple times!") if validator.validate_input(key, value): - valid_params[key] = value + self.valid_params[key] = value + upper_valid_params.add(key) else: - warn(f"Input parameter {key} does not have a valid value!") - return valid_params, special_params + raise ValueError( + f"Value {value} for parameter {key} (case-insensitive) is invalid!" + ) + return def _convert_special_params(self, atoms=None): """Convert ASE-compatible parameters to SPARC compatible ones @@ -514,10 +1078,10 @@ def _convert_special_params(self, atoms=None): "h and gpts cannot be provided together in SPARC calculator!" ) h = params.pop("h") - if atoms is None: - raise ValueError( - "Must have an active atoms object to convert h --> gpts!" - ) + # if atoms is None: + # raise ValueError( + # "Must have an active atoms object to convert h --> gpts!" + # ) if any( [p in self.valid_params for p in ("FD_GRID", "ECUT", "MESH_SPACING")] ): @@ -526,8 +1090,10 @@ def _convert_special_params(self, atoms=None): "conversion of h to mesh grid is ignored." ) else: - gpts = h2gpts(h, atoms.cell) - params["gpts"] = gpts + # gpts = h2gpts(h, atoms.cell) + # params["gpts"] = gpts + # Use mesh_spacing instead of fd_grid to avoid parameters + converted_sparc_params["MESH_SPACING"] = h / Bohr # gpts --> FD_GRID if "gpts" in params: @@ -539,7 +1105,6 @@ def _convert_special_params(self, atoms=None): # kpts if "kpts" in params: - # TODO: how about accepting ASE's kpts setting? kpts = params.pop("kpts") if validator.validate_input("KPOINT_GRID", kpts): converted_sparc_params["KPOINT_GRID"] = kpts @@ -554,7 +1119,6 @@ def _convert_special_params(self, atoms=None): if validator.validate_input("NSTATES", nbands): converted_sparc_params["NSTATES"] = nbands else: - # TODO: customize error raise ValueError(f"Input parameter nbands has invalid value {nbands}") # convergence is a dict @@ -565,7 +1129,6 @@ def _convert_special_params(self, atoms=None): # TOL SCF: Ha / atom <--> energy tol: eV / atom converted_sparc_params["TOL_SCF"] = tol_e / Hartree - # TODO: per AJ's suggestion, better change forces to relaxation tol_f = convergence.get("relax", None) if tol_f: # TOL SCF: Ha / Bohr <--> energy tol: Ha / Bohr @@ -622,9 +1185,8 @@ def interpret_kpoint_shift(self, atoms, **kwargs): def get_pseudopotential_directory(self, pseudo_dir=None, **kwargs): return self.sparc_bundle.psp_dir - # TODO: update method def get_nstates(self): - return None + raise NotImplementedError("Parsing nstates is not yet implemented.") @deprecated("Please set the variables separatedly") def setup_parallel_env(self): @@ -634,7 +1196,6 @@ def setup_parallel_env(self): def generate_command(self): return self._make_command(f"-name {self.label}") - # TODO: update the method! def estimate_memory(self, atoms=None, units="GB", **kwargs): """ a function to estimate the amount of memory required to run @@ -670,14 +1231,14 @@ def estimate_memory(self, atoms=None, units="GB", **kwargs): spin_factor = 1 if "MESH_SPACING" in kwargs: - kwargs["h"] = kwargs.pop("MESH_SPACING") + # MESH_SPACING: Bohr; h: angstrom + kwargs["h"] = kwargs.pop("MESH_SPACING") / Bohr npoints = np.product(self.interpret_grid_input(atoms, **kwargs)) kpt_grid = self.interpret_kpoint_input(atoms, **kwargs) kpt_factor = np.ceil(np.product(kpt_grid) / 2) # this is a pretty generous over-estimate - # TODO: check this function is working estimate = 5 * npoints * nstates * kpt_factor * spin_factor * 8 # bytes converted_estimate = estimate * conversion_dict[units] return converted_estimate diff --git a/sparc/cli.py b/sparc/cli.py index 0d4994fd..3dfd3560 100644 --- a/sparc/cli.py +++ b/sparc/cli.py @@ -4,11 +4,22 @@ def main( hook=None, args=None, ): - from ase.cli.main import main + import sys + + from ase.cli.main import main as ase_main + from ase.io import sparc as mod_sparc + from ase.io.sparc import read_sparc as _old_read_sparc import sparc - main(prog=prog, description=description, hook=hook, args=args) + def _new_read_sparc(filename, index, **kwargs): + return _old_read_sparc(filename, index, include_all_files=True, **kwargs) + + try: + sys.modules["ase.io.sparc"].read_sparc = _new_read_sparc + ase_main(prog=prog, description=description, hook=hook, args=args) + finally: + sys.modules["ase.io.sparc"].read_sparc = _old_read_sparc if __name__ == "__main__": diff --git a/sparc/client.py b/sparc/client.py new file mode 100644 index 00000000..35010862 --- /dev/null +++ b/sparc/client.py @@ -0,0 +1,98 @@ +import argparse +import sparc +from pathlib import Path + +from ase.io import read +from .io import read_sparc +from .calculator import SPARC + + +def split_socket_name(name): + """Split the host:address + + Returns: + (host, port, unixsocket) tuple + """ + name = name.strip() + assert ":" in name, "Socket name must be in the format of host:port" + host, port = name.split(":") + if port.lower() == "unix": + unixsocket = host + port = -1 + host = "" + assert len(unixsocket) > 0, "Unix socket length must be non-zero!" + else: + port = int(port) + unixsocket = None + host = host if len(host) > 0 else "localhost" + + return host, port, unixsocket + +def main(): + """Running SPARC-X-API as a socket client from command line + + The client wraps a socket communication layer on top of the SPARC + binary. The implementation is both compatible with + `SocketIOCalculator` in ase (using standard i-PI protocol), or + with SPARC-X-API in socket server mode (using SPARC's extended + i-PI protocol). + + Usage: + 1. Start the socket client and outputs to current directory: + python -m sparc.client -s host:port --workdir . + + If the workdir is a SPARC calculation bundle, the initial atoms and parameters will be reloaded. + + 2. Start the socket client with initial atoms read from file + python -m sparc.client -s host:port --atoms-from-file input.xyz + + If the client is communicating with the standard i-PI server, an + initial atoms object is required (either read from SPARC input + files or via --atoms-from-file). However, if the server uses the + SPARC protocol, the client can be started without initial atoms. + """ + parser = argparse.ArgumentParser( + usage=main.__doc__, + formatter_class=argparse.RawDescriptionHelpFormatter, + ) + parser.add_argument("-s", "--socket", + help=("Address of the socket server " + "in the format of host:port. If host is not defined, localhost will be used.")) + parser.add_argument("-w", "--workdir", + help=("Workdir for performing the SPARC calculations"), + default=".") + parser.add_argument("--atoms-from-file", + help=("File or directory to read the input atoms information"), + default=None) + parser.add_argument("--atoms-format", + help="File format to read from external file.", + default=None, + ) + args = parser.parse_args() + host, port, unixsocket = split_socket_name(args.socket) + workdir = Path(args.workdir) + #TODO: implement unixsocket + #TODO: reuse init params + try: + init_atoms = read_sparc(workdir) + except: + init_atoms = None + if (init_atoms is None) and args.atoms_from_file: + atoms_file = Path(args.atoms_from_file) + atoms_format = args.atoms_format + init_atoms = read(atoms_file, format=atoms_format) + + client_calc = SPARC(directory=workdir, + use_socket=True, + socket_params=dict( + host=host, + port=port, + server_only=False + )) + # We should always enable use_stress, since the + # SPARC implementation ensures it will also be present + client_calc.run_client(atoms=init_atoms, use_stress=True) + + +if __name__ == "__main__": + main() diff --git a/sparc/io.py b/sparc/io.py index e8bd2171..0a396b96 100644 --- a/sparc/io.py +++ b/sparc/io.py @@ -7,7 +7,9 @@ ase.io.trajectory """ +import itertools import os +import re from pathlib import Path from warnings import warn @@ -26,11 +28,11 @@ from .sparc_parsers.ion import _read_ion, _write_ion from .sparc_parsers.out import _read_out from .sparc_parsers.pseudopotential import copy_psp_file, parse_psp8_header -from .sparc_parsers.static import _read_static +from .sparc_parsers.static import _add_cell_info, _read_static from .utils import deprecated, locate_api, string2index # from .sparc_parsers.ion import read_ion, write_ion -defaultAPI = SparcAPI() +defaultAPI = locate_api() class SparcBundle: @@ -319,6 +321,9 @@ def _write_ion_and_inpt( _write_ion(self._indir(".ion"), data_dict, validator=self.validator) _write_inpt(self._indir(".inpt"), data_dict, validator=self.validator) + # Update the sorting information + ion_dict = _read_ion(self._indir(".ion"))["ion"] + self.sorting = ion_dict.get("sorting", None) return def read_raw_results(self, include_all_files=False): @@ -336,7 +341,14 @@ def read_raw_results(self, include_all_files=False): self.raw_results (dict or List): the same as the return value """ # Find the max output index - last_out = sorted(self.directory.glob(f"{self.label}.out*"), reverse=True) + out_files = self.directory.glob(f"{self.label}.out*") + valid_out_files = [ + f + for f in out_files + if (re.fullmatch(r"^\.out(?:_\d+)?$", f.suffix) is not None) + ] + # Combine and sort the file lists + last_out = sorted(valid_out_files, reverse=True) # No output file, only ion / inpt if len(last_out) == 0: self.last_image = -1 @@ -459,7 +471,7 @@ def _make_singlepoint(self, calc_results, images, raw_results): SinglePointDFTCalculators The calculator also takes parameters from ion, inpt that exist - in self.raw_results + in self.raw_results. Arguments: calc_results (List): Calculation results for all images @@ -474,7 +486,7 @@ def _make_singlepoint(self, calc_results, images, raw_results): for res, _atoms in zip(calc_results, images): atoms = _atoms.copy() sp = SinglePointDFTCalculator(atoms) - # Simply copy the results? + # Res can be empty at this point, leading to incomplete calc sp.results.update(res) sp.name = "sparc" sp.kpts = raw_results["inpt"].get("params", {}).get("KPOINT_GRID", None) @@ -504,36 +516,63 @@ def _extract_static_results(self, raw_results, index=":"): List[results], List[Atoms] """ - # TODO: implement the multi-file static - static_results = raw_results.get("static", {}) - calc_results = {} - if "free energy" in static_results: - calc_results["energy"] = static_results["free energy"] - calc_results["free energy"] = static_results["free energy"] - - if "forces" in static_results: - # TODO: what about non-sorted ones - calc_results["forces"] = static_results["forces"][self.resort] - - if "stress" in static_results: - calc_results["stress"] = static_results["stress"] - - if "stress_equiv" in static_results: - calc_results["stress_equiv"] = static_results["stress_equiv"] - - atoms = self.init_atoms.copy() - if "atoms" in static_results: - atoms_dict = static_results["atoms"] - # TODO: detect change in atomic symbols! - # TODO: Check naming, is it coord_frac or scaled_positions? - if "coord_frac" in atoms_dict: - # TODO: check if set_scaled_positions requires constraint? - atoms.set_scaled_positions(atoms_dict["coord_frac"][self.resort]) - elif "coord" in atoms_dict: - atoms.set_positions( - atoms_dict["coord"][self.resort], apply_constraint=False - ) - return [calc_results], [atoms] + static_results = raw_results.get("static", []) + calc_results = [] + # Use extra lattice information to construct the positions + cell = self.init_atoms.cell + # import pdb; pdb.set_trace() + static_results = _add_cell_info(static_results, cell) + + if isinstance(index, int): + _images = [static_results[index]] + elif isinstance(index, str): + _images = static_results[string2index(index)] + + ase_images = [] + for static_results in _images: + partial_results = {} + if "free energy" in static_results: + partial_results["energy"] = static_results["free energy"] + partial_results["free energy"] = static_results["free energy"] + + if "forces" in static_results: + partial_results["forces"] = static_results["forces"][self.resort] + + if "stress" in static_results: + partial_results["stress"] = static_results["stress"] + + if "stress_equiv" in static_results: + partial_results["stress_equiv"] = static_results["stress_equiv"] + + atoms = self.init_atoms.copy() + # import pdb; pdb.set_trace() + if "atoms" in static_results: + atoms_dict = static_results["atoms"] + + # The socket mode case. Reset all cell and positions + # Be careful, + if "lattice" in static_results: + lat = static_results["lattice"] + atoms.set_cell(lat, scale_atoms=False) + if "coord" not in atoms_dict: + raise KeyError( + "Coordination conversion failed in socket static output!" + ) + atoms.set_positions( + atoms_dict["coord"][self.resort], apply_constraint=False + ) + else: # Do not change cell information (normal static file) + if "coord_frac" in atoms_dict: + atoms.set_scaled_positions( + atoms_dict["coord_frac"][self.resort] + ) + elif "coord" in atoms_dict: + atoms.set_positions( + atoms_dict["coord"][self.resort], apply_constraint=False + ) + ase_images.append(atoms) + calc_results.append(partial_results) + return calc_results, ase_images def _extract_geopt_results(self, raw_results, index=":"): """Extract the static calculation results and atomic diff --git a/sparc/socketio.py b/sparc/socketio.py new file mode 100644 index 00000000..1ea93f2c --- /dev/null +++ b/sparc/socketio.py @@ -0,0 +1,355 @@ +"""A i-PI compatible socket protocol implemented in SPARC +""" +import os +import random +import socket +import string +import io +import pickle + +import numpy as np +from ase.calculators.socketio import ( + IPIProtocol, + SocketClient, + SocketServer, + actualunixsocketname, + SocketClosed, +) + +import hashlib + + +def generate_random_socket_name(prefix="sparc_", length=6): + """Generate a random socket name with the given prefix and a specified length of random hex characters.""" + random_chars = "".join(random.choices(string.hexdigits.lower(), k=length)) + return prefix + random_chars + + +class SPARCProtocol(IPIProtocol): + """Extending the i-PI protocol to support extra routines""" + + def send_string(self, msg, msglen=None): + self.log(" send string", repr(msg)) + # assert msg in self.statements, msg + if msglen is None: + msglen = len(msg) + assert msglen >= len(msg) + msg = msg.encode("ascii").ljust(msglen) + self.send(msglen, np.int32) + self.socket.sendall(msg) + return + + def send_object(self, obj): + """Send an object dumped into pickle + """ + # We can use the highese protocol since the + # python requirement >= 3.8 + pkl_bytes = pickle.dumps(obj, protocol=5) + nbytes = len(pkl_bytes) + md5_checksum = hashlib.md5(pkl_bytes) + checksum_digest, checksum_count = (md5_checksum.digest(), + md5_checksum.digest_size) + self.sendmsg('PKLOBJ') # To distinguish from other methods like INIT + self.log(" pickle bytes to send: ", str(nbytes)) + self.send(nbytes, np.int32) + self.log(" sending pickle object....") + self.socket.sendall(pkl_bytes) + self.log(" sending md5 sum of size: ", str(checksum_count)) + self.send(checksum_count, np.int32) + self.log(" sending md5 sum..... ", str(checksum_count)) + self.socket.sendall(checksum_digest) + return + + def recv_object(self, include_header=True): + """Return a decoded file + + include_header: should we receive the header or not + """ + if include_header: + msg = self.recvmsg() + assert msg.strip() == "PKLOBJ", f"Incorrect header {msg} received when calling recv_object method! Please contact the developers" + nbytes = int(self.recv(1, np.int32)) + self.log(" Will receive pickle object with n-bytes: ", nbytes) + bytes_received = self._recvall(nbytes) + checksum_nbytes = int(self.recv(1, np.int32)) + self.log(" Will receive cheksum digest of nbytes:", checksum_nbytes) + digest_received = self._recvall(checksum_nbytes) + digest_calc = hashlib.md5(bytes_received).digest() + minlen = min(len(digest_calc), len(digest_received)) + assert digest_calc[:minlen] == digest_received[:minlen], ("MD5 checksum for the received object does not match!") + obj = pickle.loads(bytes_received) + return obj + + + def send_param(self, name, value): + """Send a specific param setting to SPARC + This is just a test function to see how things may work + + TODO: + 1) test with just 2 string values to see if SPARC can receive + """ + self.log(f"Setup param {name}, {value}") + msg = self.status() + assert msg == "READY", msg + # Send message + self.sendmsg("SETPARAM") + # Send name + self.send_string(str(name)) + # Send value + self.send_string(str(value)) + # After this step, socket client should return READY + return + + def sendinit(self): + """Mimick the old sendinit method but to provide atoms and params + to the calculator instance. + The actual behavior regarding how the calculator would be (re)-initialized, dependends on the implementation of recvinit + """ + self.log(' New sendinit for SPARC protocol') + self.sendmsg('INIT') + self.send(0, np.int32) # fallback + msg_chars = [ord(c) for c in "NEWPROTO"] + len_msg = len(msg_chars) + self.send(len_msg, np.int32) + self.send(msg_chars, np.byte) # initialization string + return + + def recvinit(self): + """Fallback recvinit method + """ + return super().recvinit() + + def calculate_new_protocol(self, atoms, params): + atoms = atoms.copy() + atoms.calc = None + self.log(' calculate with new protocol') + msg = self.status() + # We don't know how NEEDINIT is supposed to work, but some codes + # seem to be okay if we skip it and send the positions instead. + if msg == 'NEEDINIT': + self.sendinit() + self.send_object((atoms, params)) + msg = self.status() + cell = atoms.get_cell() + positions = atoms.get_positions() # Original order + assert msg == 'READY', msg + icell = np.linalg.pinv(cell).transpose() + self.sendposdata(cell, icell, positions) + msg = self.status() + assert msg == 'HAVEDATA', msg + e, forces, virial, morebytes = self.sendrecv_force() + r = dict(energy=e, + forces=forces, + virial=virial, + morebytes=morebytes) + # Additional data (e.g. parsed from file output) + moredata = self.recv_object() + return r, moredata + +# TODO: make sure both calc are ok + +class SPARCSocketServer(SocketServer): + """We only implement the unix socket version due to simplicity + + parent: the SPARC parent calculator + """ + + def __init__( + self, + port=None, + unixsocket=None, + timeout=None, + log=None, + parent=None + # launch_client=None, + ): + super().__init__(port=port, unixsocket=unixsocket, timeout=timeout, log=log) + self.parent = parent + print("Parent : ", self.parent) + if self.parent is not None: + self.proc = self.parent.process + else: + self.proc = None + print(self.proc) + + # TODO: guard cases for non-unix sockets + @property + def socket_filename(self): + return self.serversocket.getsockname() + + @property + def proc(self): + if self.parent: + return self.parent.process + else: + return None + + @proc.setter + def proc(self, value): + return + + def _accept(self): + """Use the SPARCProtocol instead""" + print(self.proc) + super()._accept() + print(self.proc) + old_protocol = self.protocol + # Swap the protocol + if old_protocol: + self.protocol = SPARCProtocol(self.clientsocket, txt=self.log) + return + + def send_atoms_and_params(self, atoms, params): + """Update the atoms and parameters for the SPARC calculator + The params should be assignable to SPARC.set + + The calc for atoms is stripped for simplicity + """ + atoms.calc = None + params = dict(params) + pair = (atoms, params) + self.protocol.send_object(pair) + return + + def calculate_origin_protocol(self, atoms): + """Send geometry to client and return calculated things as dict. + + This will block until client has established connection, then + wait for the client to finish the calculation.""" + assert not self._closed + + # If we have not established connection yet, we must block + # until the client catches up: + if self.protocol is None: + self._accept() + return self.protocol.calculate(atoms.positions, atoms.cell) + + def calculate_new_protocol(self, atoms, params={}): + assert not self._closed + + # If we have not established connection yet, we must block + # until the client catches up: + if self.protocol is None: + self._accept() + return self.protocol.calculate_new_protocol(atoms, params) + + + +class SPARCSocketClient(SocketClient): + def __init__( + self, + host="localhost", + port=None, + unixsocket=None, + timeout=None, + log=None, + parent_calc=None + # use_v2_protocol=True # If we should use the v2 SPARC protocol + ): + """Reload the socket client and use SPARCProtocol""" + super().__init__( + host=host, + port=port, + unixsocket=unixsocket, + timeout=timeout, + log=log, + ) + sock = self.protocol.socket + self.protocol = SPARCProtocol(sock, txt=log) + self.parent_calc = parent_calc # Track the actual calculator + # TODO: make sure the client is compatible with the default socketclient + + # We shall make NEEDINIT to be the default state + # self.state = "NEEDINIT" + + + def calculate(self, atoms, use_stress): + """Use the calculator instance + """ + if atoms.calc is None: + atoms.calc = self.parent_calc + return super().calculate(atoms, use_stress) + + def irun(self, atoms, use_stress=True): + """Reimplement single step calculation + + We're free to implement the INIT method in socket protocol as most + calculators do not involve using these. We can let the C-SPARC to spit out + error about needinit error. + """ + # Discard positions received from POSDATA + # if the server has send positions through recvinit method + discard_posdata = False + new_protocol = False + try: + while True: + try: + msg = self.protocol.recvmsg() + except SocketClosed: + # Server closed the connection, but we want to + # exit gracefully anyway + msg = 'EXIT' + + if msg == 'EXIT': + # Send stop signal to clients: + self.comm.broadcast(np.ones(1, bool), 0) + # (When otherwise exiting, things crashed and we should + # let MPI_ABORT take care of the mess instead of trying + # to synchronize the exit) + return + elif msg == 'STATUS': + self.protocol.sendmsg(self.state) + elif msg == 'POSDATA': + assert self.state == 'READY' + assert atoms is not None, "Your SPARCSocketClient isn't properly initialized!" + cell, icell, positions = self.protocol.recvposdata() + if not discard_posdata: + atoms.cell[:] = cell + atoms.positions[:] = positions + + # At this stage, we should only rely on self.calculate + # to continue the socket calculation or restart + self.comm.broadcast(np.zeros(1, bool), 0) + energy, forces, virial = self.calculate(atoms, use_stress) + + self.state = 'HAVEDATA' + yield + elif msg == 'GETFORCE': + assert self.state == 'HAVEDATA', self.state + self.protocol.sendforce(energy, forces, virial) + if new_protocol: + # TODO: implement more raw results + raw_results = self.parent_calc.raw_results + self.protocol.send_object(raw_results) + self.state = 'NEEDINIT' + elif msg == 'INIT': + assert self.state == 'NEEDINIT' + # Fall back to the default socketio + bead_index, initbytes = self.protocol.recvinit() + # The parts below use the new sparc protocol + print("Init bytes: ", initbytes) + init_msg = "".join([chr(d) for d in initbytes]) + if init_msg.startswith("NEWPROTO"): + new_protocol = True + recv_atoms, params = self.protocol.recv_object() + print(recv_atoms, params) + if params != {}: + self.parent_calc.set(**params) + # TODO: should we update the atoms directly or keep copy? + atoms = recv_atoms + atoms.calc = self.parent_calc + discard_posdata = True + self.state = 'READY' + else: + raise KeyError('Bad message', msg) + finally: + self.close() + + def run(self, atoms=None, use_stress=False): + """Socket mode in SPARC should allow arbitrary start + """ + # As a default we shall start the SPARCSocketIO always in needinit mode + if atoms is None: + self.state = "NEEDINIT" + for _ in self.irun(atoms=atoms, use_stress=use_stress): + pass diff --git a/sparc/sparc_parsers/atoms.py b/sparc/sparc_parsers/atoms.py index bda6cc57..e3b7236f 100644 --- a/sparc/sparc_parsers/atoms.py +++ b/sparc/sparc_parsers/atoms.py @@ -50,7 +50,7 @@ def atoms_to_dict( sort_ = np.array(sort) resort_ = make_reverse_mapping(sort_) else: - sort_ = np.argsort(atoms.get_chemical_symbols()) + sort_ = np.argsort(atoms.get_chemical_symbols(), kind="stable") resort_ = make_reverse_mapping(sort_) # This is the sorted atoms object atoms = atoms[sort_] diff --git a/sparc/sparc_parsers/out.py b/sparc/sparc_parsers/out.py index 99facaa0..16d189ed 100644 --- a/sparc/sparc_parsers/out.py +++ b/sparc/sparc_parsers/out.py @@ -123,20 +123,31 @@ def _read_scfs(contents): """ - # import pdb; pdb.set_trace() convergence_info = _get_block_text(contents, r"Self Consistent Field \(SCF.*?\)") results_info = _get_block_text(contents, "Energy and force calculation") - if len(convergence_info) != len(results_info): - # TODO: change to another exception name + # Should not happen + if len(convergence_info) > len(results_info) + 1: raise ValueError( - "Error, length of convergence information and energy calculation are different!" + "Error, length of convergence information and energy calculation mismatch!" ) + elif len(convergence_info) == len(results_info) + 1: + warn("Last ionic SCF has not finished! The results may be incomplete") + else: + pass + + # Stick to the convergence information as the main section n_steps = len(convergence_info) steps = [] - for i, step in enumerate(zip(convergence_info, results_info)): + # for i, step in enumerate(zip(convergence_info, results_info)): + for i in range(n_steps): + conv = convergence_info[i] + # Solution for incomplete calculations + if i >= len(results_info): + res = "" # Empty lines + else: + res = results_info[i] current_step = {"scf_step": i} - conv, res = step # TODO: add support for convergence fields conv_lines = conv.splitlines() # conv_header is normally 4-column table @@ -149,7 +160,6 @@ def _read_scfs(contents): for lino, line in enumerate(conv_lines): if "Total number of SCF:" not in line: continue - # import pdb; pdb.set_trace() scf_num = int(line.split(":")[-1]) conv_array = np.genfromtxt( [ @@ -229,6 +239,9 @@ def _get_block_text(text, block_name): the outputs are not line-split """ + # Add the ending separator so matching is possible for partial-complete + # .out file from socket calculations + text = text + ("=" * 68) + "\n" pattern_block = ( r"[\*=]{50,}\s*?\n\s*?BLOCK_NAME\s*?\n[\*=]{50,}\s*\n(.*?)[\*=]{50,}" ) diff --git a/sparc/sparc_parsers/static.py b/sparc/sparc_parsers/static.py index 9b0eac89..0058b8be 100644 --- a/sparc/sparc_parsers/static.py +++ b/sparc/sparc_parsers/static.py @@ -19,7 +19,7 @@ from .utils import strip_comments # TODO: should allow user to select the api -defaultAPI = SparcAPI() +# defaultAPI = SparcAPI() @reader @@ -27,19 +27,23 @@ def _read_static(fileobj): """ Read the .static file content - Each .static file should only host 1 image (as least per now), but the output may vary + Each .static file should only host 1 or more images (is socket mode is enabled), but the output may vary a lot depending on the flags (e.g. PRINT_ATOMS, PRINT_FORCES etc) """ contents = fileobj.read() data, comments = strip_comments(contents) - # Like .ion file, but split by the separator ":" - block_bounds = [i for i, x in enumerate(data) if ":" in x] + [len(data)] - # blocks = [read_static_block(data[start:end]) for start, end in zip(block_bounds[:-1], block_bounds[1:])] - raw_blocks = [ - data[start:end] for start, end in zip(block_bounds[:-1], block_bounds[1:]) + # Most static files should containe the Atom positions lines + # this can happen for both a single- or multi-image file + step_bounds = [i for i, x in enumerate(data) if "Atom positions" in x] + [len(data)] + raw_static_steps = [ + data[start:end] for start, end in zip(step_bounds[:-1], step_bounds[1:]) ] - static_dict = read_static_blocks(raw_blocks) - return {"static": static_dict} + # In some cases (e.g. PRINT_ATOMS=0), the static file may not contain Atom positions + # All existing lines will be regarded as one step + if len(raw_static_steps) == 0: + raw_static_steps = [data] + static_steps = [_read_static_step(step) for step in raw_static_steps] + return {"static": static_steps} def _read_static_block(raw_block): @@ -85,14 +89,33 @@ def _read_static_block(raw_block): symbol = header_name.split("of")[1].strip() clean_array = value.reshape((-1, 3)) value = {"value": clean_array, "symbol": symbol} + # Exclusive to the socket mode + elif "Lattice (Bohr)" in header_name: + name = "lattice" + value = value.reshape((3, 3)) else: name = header_name.strip() return {"name": name, "value": value} -def read_static_blocks(raw_blocks): - """Read all blocks from the static file and compose a dict""" +def _read_static_step(step): + """Parse all the lines in one step and compose a dict containing sanitized blocks + Args: + step (list): Lines of raw lines in one step + """ + separator = "*" * 60 # Make the separator long enough + # Clean up boundary lines + data = [ + line + for line in step + if ("Atom positions" not in line) and (separator not in line) + ] + block_bounds = [i for i, x in enumerate(data) if ":" in x] + [len(data)] + raw_blocks = [ + data[start:end] for start, end in zip(block_bounds[:-1], block_bounds[1:]) + ] + # import pdb; pdb.set_trace() block_dict = {} coord_dict = {} block_contents = [_read_static_block(block) for block in raw_blocks] @@ -152,6 +175,8 @@ def read_static_blocks(raw_blocks): value = raw_value * Hartree / Bohr elif name == "stress_2d": value = raw_value * Hartree / (Bohr**2) + elif name == "lattice": + value = raw_value * Bohr # Non-frac coord if value is not None: @@ -164,22 +189,30 @@ def read_static_blocks(raw_blocks): return block_dict -def _add_cell_info(static_dict, cell=None): - """When cell information is available, convert - - The cell should already be in angstrom - - 1) the cell position from fractional to cartesian - 2) Anything else? +def _add_cell_info(static_steps, cell=None): + """Use the cell information to convert positions + if lattice exists in each step, use it to convert coord_frac + else use the external cell (for example from inpt file) + Args: + static_steps: raw list of steps + cell: external lattice information """ - new_dict = static_dict.copy() - block_dict = new_dict["static"] - if (cell is None) or (block_dict.get("atoms", None) is None): - return new_dict - coord_frac = block_dict["atoms"]["coord_frac"] - coord_cart = np.dot(coord_frac, cell) - new_dict["static"]["atoms"]["coord"] = coord_cart - return new_dict + new_steps = [] + for step in static_steps: + new_step = step.copy() + if "lattice" in step: + lat = step["lattice"] + elif cell is not None: + lat = cell + else: + lat = None + + if (lat is not None) and (step.get("atoms", None) is not None): + coord_frac = new_step["atoms"]["coord_frac"] + coord_cart = np.dot(coord_frac, lat) + new_step["atoms"]["coord"] = coord_cart + new_steps.append(new_step) + return new_steps @writer diff --git a/sparc/utils.py b/sparc/utils.py index 617c4afe..270e210d 100644 --- a/sparc/utils.py +++ b/sparc/utils.py @@ -1,14 +1,23 @@ """Utilities that are loosely related to core sparc functionalities """ +import _thread import io import os +import re import shutil +import signal +import subprocess +import sys import tempfile +import threading +import time +from contextlib import contextmanager from pathlib import Path from typing import List, Optional, Union from warnings import warn import numpy as np +import psutil from .api import SparcAPI from .docparser import SparcDocParser @@ -28,6 +37,20 @@ def new_func(*args, **kwargs): return decorator +def compare_dict(d1, d2): + """Helper function to compare dictionaries""" + # Use symmetric difference to find keys which aren't shared + # for python 2.7 compatibility + if set(d1.keys()) ^ set(d2.keys()): + return False + + # Check for differences in values + for key, value in d1.items(): + if np.any(value != d2[key]): + return False + return True + + def string2index(string: str) -> Union[int, slice, str]: """Convert index string to either int or slice This method is a copy of ase.io.formats.string2index @@ -153,8 +176,215 @@ def locate_api(json_file=None, doc_path=None): ) api = SparcAPI(tmpfile) return api - except Exception: + except Exception as e: + warn(f"Cannot load JSON schema from env {doc_path}, the error is {e}.") pass api = SparcAPI() return api + + +# Utilities taken from vasp_interactive project + + +class TimeoutException(Exception): + """Simple class for timeout""" + + pass + + +@contextmanager +def time_limit(seconds): + """Usage: + try: + with time_limit(60): + do_something() + except TimeoutException: + raise + """ + + def signal_handler(signum, frame): + raise TimeoutException("Timed out closing sparc process.") + + signal.signal(signal.SIGALRM, signal_handler) + signal.alarm(seconds) + try: + yield + finally: + signal.alarm(0) + + +class ProcessReturned(Exception): + """Simple class for process that has returned""" + + pass + + +@contextmanager +def monitor_process(self, interval=1.0): + """Usage: + try: + with monitor_process(process): + do_something() + except TimeoutException: + raise + """ + + def signal_handler(signum, frame): + raise ProcessReturned( + f"Process {self.process.pid} has returned with exit code {self.process.poll()}!" + ) + + def check_process(): + while True: + if self.process.poll() is not None: + # signal.alarm(0) + print("The process has exited") + self.in_socket.close() + print(self.in_socket) + signal(signal.SIGALRM) + raise ProcessReturned( + f"Process {self.process.pid} has returned with exit code {self.process.poll()}!" + ) + time.sleep(interval) + + if self.process is None: + raise RuntimeError("No process selected!") + + signal.signal(signal.SIGALRM, signal_handler) + monitor = threading.Thread(target=check_process) + monitor.start() + try: + yield + finally: + monitor.join() + + +def _find_mpi_process(pid, mpi_program="mpirun", sparc_program="sparc"): + """Recursively search children processes with PID=pid and return the one + that mpirun (or synonyms) are the main command. + + If srun is found as the process, need to use `scancel` to pause / resume the job step + """ + allowed_names = set(["mpirun", "mpiexec", "orterun", "oshrun", "shmemrun"]) + allowed_sparc_names = set(["sparc"]) + if mpi_program: + allowed_names.add(mpi_program) + if sparc_program: + allowed_sparc_names.add(sparc_program) + try: + process_list = [psutil.Process(pid)] + except psutil.NoSuchProcess: + warn( + "Psutil cannot locate the pid. Your sparc program may have already exited." + ) + match = {"type": None, "process": None} + return match + + process_list.extend(process_list[0].children(recursive=True)) + mpi_candidates = [] + match = {"type": None, "process": None} + for proc in process_list: + name = proc.name() + if name in ["srun"]: + match["type"] = "slurm" + match["process"] = _locate_slurm_step(program=sparc_program) + break + elif proc.name() in allowed_names: + # are the mpi process's direct children sparc binaries? + children = proc.children() + if len(children) > 0: + if children[0].name() in allowed_sparc_names: + mpi_candidates.append(proc) + if len(mpi_candidates) > 1: + warn( + "More than 1 mpi processes are created. This may be a bug. I'll use the last one" + ) + if len(mpi_candidates) > 0: + match["type"] = "mpi" + match["process"] = mpi_candidates[-1] + + return match + + +def _get_slurm_jobid(): + jobid = os.environ.get("SLURM_JOB_ID", None) + if jobid is None: + jobid = os.environ.get("SLURM_JOBID", None) + return jobid + + +def _locate_slurm_step(program="sparc"): + """If slurm job system is involved, search for the slurm step id + that matches vasp_std (or other vasp commands) + + Steps: + 1. Look for SLURM_JOB_ID in current env + 2. Use `squeue` to locate the sparc step (latest) + + squeue + """ + allowed_names = set(["sparc"]) + if program: + allowed_names.add(program) + jobid = _get_slurm_jobid() + if jobid is None: + # TODO: convert warn to logger + warn(("Cannot locate the SLURM job id.")) + return None + # Only 2 column output (jobid and jobname) + cmds = ["squeue", "-s", "--job", str(jobid), "-o", "%.30i %.30j"] + proc = _run_process(cmds, capture_output=True) + output = proc.stdout.decode("utf8").split("\n") + # print(output) + candidates = [] + # breakpoint() + for line in output[1:]: + try: + stepid, name = line.strip().split() + except Exception: + continue + if any([v in name for v in allowed_names]): + candidates.append(stepid) + + if len(candidates) > 1: + warn("More than 1 slurm steps are found. I'll use the most recent one") + if len(candidates) > 0: + proc = candidates[0] + else: + proc = None + return proc + + +def _slurm_signal(stepid, sig=signal.SIGTSTP): + if isinstance(sig, (str,)): + sig = str(sig) + elif isinstance(sig, (int,)): + sig = signal.Signals(sig).name + else: + sig = sig.name + cmds = ["scancel", "-s", sig, str(stepid)] + proc = _run_process(cmds, capture_output=True) + output = proc.stdout.decode("utf8").split("\n") + return + + +def _run_process(commands, shell=False, print_cmd=True, cwd=".", capture_output=False): + """Wrap around subprocess.run + Returns the process object + """ + full_cmd = " ".join(commands) + if print_cmd: + print(" ".join(commands)) + if shell is False: + proc = subprocess.run( + commands, shell=shell, cwd=cwd, capture_output=capture_output + ) + else: + proc = subprocess.run( + full_cmd, shell=shell, cwd=cwd, capture_output=capture_output + ) + if proc.returncode == 0: + return proc + else: + raise RuntimeError(f"Running {full_cmd} returned error code {proc.returncode}") diff --git a/tests/outputs/Al_socket_bfgs.sparc/13_Al_3_1.9_1.9_pbe_n_v1.0.psp8 b/tests/outputs/Al_socket_bfgs.sparc/13_Al_3_1.9_1.9_pbe_n_v1.0.psp8 new file mode 100644 index 00000000..04fb29e4 --- /dev/null +++ b/tests/outputs/Al_socket_bfgs.sparc/13_Al_3_1.9_1.9_pbe_n_v1.0.psp8 @@ -0,0 +1,3686 @@ +Al ONCVPSP-4.0.1 r_core= 1.92652 1.94971 1.94971 + 13.0000 3.0000 220721 zatom,zion,pspd + 8 11 2 4 600 0 pspcod,pspxc,lmax,lloc,mmax,r2well + 5.99000000 5.00000000 0.00000000 rchrg fchrg qchrg + 2 2 2 0 0 nproj + 1 1 extension_switch + 0 3.9020927307898E+00 3.2229335348000E-01 + 1 0.0000000000000E+00 -4.4526610176732E-10 1.3609380011825E-09 + 2 1.0000000000000E-02 3.6237216640807E-02 -2.4226846868975E-02 + 3 2.0000000000000E-02 7.2388363722540E-02 -4.8245715403825E-02 + 4 3.0000000000000E-02 1.0836819360102E-01 -7.1851066883961E-02 + 5 4.0000000000000E-02 1.4409309274637E-01 -9.4842212312218E-02 + 6 5.0000000000000E-02 1.7948187462598E-01 -1.1702566386781E-01 + 7 6.0000000000000E-02 2.1445654389821E-01 -1.3821739924576E-01 + 8 7.0000000000000E-02 2.4894302288219E-01 -1.5824501146116E-01 + 9 8.0000000000000E-02 2.8287183171482E-01 -1.7694971805722E-01 + 10 9.0000000000000E-02 3.1617871415235E-01 -1.9418820532762E-01 + 11 1.0000000000000E-01 3.4880520161627E-01 -2.0983428512506E-01 + 12 1.1000000000000E-01 3.8069910881252E-01 -2.2378034405738E-01 + 13 1.2000000000000E-01 4.1181495506212E-01 -2.3593856734408E-01 + 14 1.3000000000000E-01 4.4211430635978E-01 -2.4624192228955E-01 + 15 1.4000000000000E-01 4.7156603411496E-01 -2.5464488919460E-01 + 16 1.5000000000000E-01 5.0014648751702E-01 -2.6112393054125E-01 + 17 1.6000000000000E-01 5.2783957748935E-01 -2.6567769241064E-01 + 18 1.7000000000000E-01 5.5463677124663E-01 -2.6832693529572E-01 + 19 1.8000000000000E-01 5.8053699753102E-01 -2.6911419470965E-01 + 20 1.9000000000000E-01 6.0554646366524E-01 -2.6810317523093E-01 + 21 2.0000000000000E-01 6.2967838661081E-01 -2.6537788482759E-01 + 22 2.1000000000000E-01 6.5295264124573E-01 -2.6104151942980E-01 + 23 2.2000000000000E-01 6.7539533006527E-01 -2.5521511073309E-01 + 24 2.3000000000000E-01 6.9703827945138E-01 -2.4803595308074E-01 + 25 2.4000000000000E-01 7.1791846853852E-01 -2.3965582795676E-01 + 26 2.5000000000000E-01 7.3807739751719E-01 -2.3023904709099E-01 + 27 2.6000000000000E-01 7.5756040294976E-01 -2.1996033740344E-01 + 28 2.7000000000000E-01 7.7641592831979E-01 -2.0900259297162E-01 + 29 2.8000000000000E-01 7.9469475858622E-01 -1.9755452086665E-01 + 30 2.9000000000000E-01 8.1244922796210E-01 -1.8580820905300E-01 + 31 3.0000000000000E-01 8.2973241047828E-01 -1.7395664556500E-01 + 32 3.1000000000000E-01 8.4659730312097E-01 -1.6219121884875E-01 + 33 3.2000000000000E-01 8.6309601144629E-01 -1.5069922948127E-01 + 34 3.3000000000000E-01 8.7927894757233E-01 -1.3966144344630E-01 + 35 3.4000000000000E-01 8.9519405033009E-01 -1.2924971675562E-01 + 36 3.5000000000000E-01 9.1088603712034E-01 -1.1962472046137E-01 + 37 3.6000000000000E-01 9.2639569667547E-01 -1.1093379401607E-01 + 38 3.7000000000000E-01 9.4175923146853E-01 -1.0330895351282E-01 + 39 3.8000000000000E-01 9.5700765795045E-01 -9.6865079597865E-02 + 40 3.9000000000000E-01 9.7216627213696E-01 -9.1698307806427E-02 + 41 4.0000000000000E-01 9.8725418731707E-01 -8.7884641756803E-02 + 42 4.1000000000000E-01 1.0022839498227E+00 -8.5478807071773E-02 + 43 4.2000000000000E-01 1.0172612378945E+00 -8.4513361110012E-02 + 44 4.3000000000000E-01 1.0321846477124E+00 -8.4998070614668E-02 + 45 4.4000000000000E-01 1.0470455696396E+00 -8.6919566257464E-02 + 46 4.5000000000000E-01 1.0618281566726E+00 -9.0241279807683E-02 + 47 4.6000000000000E-01 1.0765093860039E+00 -9.4903666327211E-02 + 48 4.7000000000000E-01 1.0910592135035E+00 -1.0082471042064E-01 + 49 4.8000000000000E-01 1.1054408198228E+00 -1.0790071219541E-01 + 50 4.9000000000000E-01 1.1196109457348E+00 -1.1600734524805E-01 + 51 5.0000000000000E-01 1.1335203132541E+00 -1.2500097572933E-01 + 52 5.1000000000000E-01 1.1471141280495E+00 -1.3472022839180E-01 + 53 5.2000000000000E-01 1.1603326576761E+00 -1.4498778252372E-01 + 54 5.3000000000000E-01 1.1731118792328E+00 -1.5561237786090E-01 + 55 5.4000000000000E-01 1.1853841891925E+00 -1.6639100797510E-01 + 56 5.5000000000000E-01 1.1970791673827E+00 -1.7711127629499E-01 + 57 5.6000000000000E-01 1.2081243864103E+00 -1.8755388785372E-01 + 58 5.7000000000000E-01 1.2184462572378E+00 -1.9749524809769E-01 + 59 5.8000000000000E-01 1.2279709011430E+00 -2.0671013865926E-01 + 60 5.9000000000000E-01 1.2366250379216E+00 -2.1497443890806E-01 + 61 6.0000000000000E-01 1.2443368799445E+00 -2.2206786136581E-01 + 62 6.1000000000000E-01 1.2510370215488E+00 -2.2777666870860E-01 + 63 6.2000000000000E-01 1.2566593132295E+00 -2.3189634009414E-01 + 64 6.3000000000000E-01 1.2611417102151E+00 -2.3423415494107E-01 + 65 6.4000000000000E-01 1.2644270852388E+00 -2.3461166305067E-01 + 66 6.5000000000000E-01 1.2664639956759E+00 -2.3286701109020E-01 + 67 6.6000000000000E-01 1.2672073956818E+00 -2.2885709694290E-01 + 68 6.7000000000000E-01 1.2666192845497E+00 -2.2245952525276E-01 + 69 6.8000000000000E-01 1.2646692831888E+00 -2.1357433963802E-01 + 70 6.9000000000000E-01 1.2613351314078E+00 -2.0212550948891E-01 + 71 7.0000000000000E-01 1.2566030995589E+00 -1.8806215197808E-01 + 72 7.1000000000000E-01 1.2504683090507E+00 -1.7135947286556E-01 + 73 7.2000000000000E-01 1.2429349572528E+00 -1.5201941284132E-01 + 74 7.3000000000000E-01 1.2340164433976E+00 -1.3007098948302E-01 + 75 7.4000000000000E-01 1.2237353932026E+00 -1.0557032837508E-01 + 76 7.5000000000000E-01 1.2121235810926E+00 -7.8600380500836E-02 + 77 7.6000000000000E-01 1.1992217500764E+00 -4.9270326640719E-02 + 78 7.7000000000000E-01 1.1850793305124E+00 -1.7714673143061E-02 + 79 7.8000000000000E-01 1.1697540601690E+00 1.5907952956873E-02 + 80 7.9000000000000E-01 1.1533115091423E+00 5.1416297956352E-02 + 81 8.0000000000000E-01 1.1358245143075E+00 8.8608249701278E-02 + 82 8.1000000000000E-01 1.1173725290545E+00 1.2726286177798E-01 + 83 8.2000000000000E-01 1.0980408950690E+00 1.6714261236960E-01 + 84 8.3000000000000E-01 1.0779200438615E+00 2.0799587360054E-01 + 85 8.4000000000000E-01 1.0571046366028E+00 2.4955956458546E-01 + 86 8.5000000000000E-01 1.0356926515927E+00 2.9156195908248E-01 + 87 8.6000000000000E-01 1.0137844293481E+00 3.3372561665236E-01 + 88 8.7000000000000E-01 9.9148168585317E-01 3.7577040456971E-01 + 89 8.8000000000000E-01 9.6888650494746E-01 4.1741657644119E-01 + 90 8.9000000000000E-01 9.4610032114398E-01 4.5838787257470E-01 + 91 9.0000000000000E-01 9.2322290435369E-01 4.9841460662669E-01 + 92 9.1000000000000E-01 9.0035135805101E-01 5.3723670293993E-01 + 93 9.2000000000000E-01 8.7757914234098E-01 5.7460664927221E-01 + 94 9.3000000000000E-01 8.5499513318318E-01 6.1029233031438E-01 + 95 9.4000000000000E-01 8.3268272869381E-01 6.4407970848687E-01 + 96 9.5000000000000E-01 8.1071901298647E-01 6.7577531998998E-01 + 97 9.6000000000000E-01 7.8917398743026E-01 7.0520855593946E-01 + 98 9.7000000000000E-01 7.6810987850514E-01 7.3223370063460E-01 + 99 9.8000000000000E-01 7.4758053062851E-01 7.5673170155295E-01 + 100 9.9000000000000E-01 7.2763089141933E-01 7.7861164852057E-01 + 101 1.0000000000000E+00 7.0829659586915E-01 7.9781194263759E-01 + 102 1.0100000000000E+00 6.8960365481276E-01 8.1430113890993E-01 + 103 1.0200000000000E+00 6.7156825194538E-01 8.2807845011992E-01 + 104 1.0300000000000E+00 6.5419665243330E-01 8.3917390321319E-01 + 105 1.0400000000000E+00 6.3748522492215E-01 8.4764814335042E-01 + 106 1.0500000000000E+00 6.2142057747563E-01 8.5359188472836E-01 + 107 1.0600000000000E+00 6.0597980669092E-01 8.5712501127014E-01 + 108 1.0700000000000E+00 5.9113085795341E-01 8.5839533426778E-01 + 109 1.0800000000000E+00 5.7683299351925E-01 8.5757701800560E-01 + 110 1.0900000000000E+00 5.6303736387466E-01 8.5486868822718E-01 + 111 1.1000000000000E+00 5.4968767661875E-01 8.5049124202117E-01 + 112 1.1100000000000E+00 5.3672095597565E-01 8.4468538121737E-01 + 113 1.1200000000000E+00 5.2406838496781E-01 8.3770889468903E-01 + 114 1.1300000000000E+00 5.1165622129068E-01 8.2983371799916E-01 + 115 1.1400000000000E+00 4.9940677703338E-01 8.2134280157060E-01 + 116 1.1500000000000E+00 4.8723945159552E-01 8.1252682098032E-01 + 117 1.1600000000000E+00 4.7507180647258E-01 8.0368076503468E-01 + 118 1.1700000000000E+00 4.6282067002458E-01 7.9510043896164E-01 + 119 1.1800000000000E+00 4.5040325991548E-01 7.8707892132675E-01 + 120 1.1900000000000E+00 4.3773831061728E-01 7.7990301413321E-01 + 121 1.2000000000000E+00 4.2474719321828E-01 7.7384972598479E-01 + 122 1.2100000000000E+00 4.1135501476151E-01 7.6918282817009E-01 + 123 1.2200000000000E+00 3.9749168446856E-01 7.6614952306123E-01 + 124 1.2300000000000E+00 3.8309293447398E-01 7.6497726331723E-01 + 125 1.2400000000000E+00 3.6810128310524E-01 7.6587075904436E-01 + 126 1.2500000000000E+00 3.5246692929054E-01 7.6900920830089E-01 + 127 1.2600000000000E+00 3.3614856734948E-01 7.7454378418099E-01 + 128 1.2700000000000E+00 3.1911411222513E-01 7.8259540915326E-01 + 129 1.2800000000000E+00 3.0134132613083E-01 7.9325284442623E-01 + 130 1.2900000000000E+00 2.8281833860326E-01 8.0657111889308E-01 + 131 1.3000000000000E+00 2.6354405307618E-01 8.2257031866142E-01 + 132 1.3100000000000E+00 2.4352843428823E-01 8.4123475439780E-01 + 133 1.3200000000000E+00 2.2279267210696E-01 8.6251251972444E-01 + 134 1.3300000000000E+00 2.0136921868648E-01 8.8631544971141E-01 + 135 1.3400000000000E+00 1.7930169724588E-01 9.1251948421111E-01 + 136 1.3500000000000E+00 1.5664468215767E-01 9.4096543638736E-01 + 137 1.3600000000000E+00 1.3346335144636E-01 9.7146016237570E-01 + 138 1.3700000000000E+00 1.0983301421506E-01 1.0037781235791E+00 + 139 1.3800000000000E+00 8.5838516906744E-02 1.0376633287647E+00 + 140 1.3900000000000E+00 6.1573533670679E-02 1.0728316388731E+00 + 141 1.4000000000000E+00 3.7139747412047E-02 1.1089734133753E+00 + 142 1.4100000000000E+00 1.2645929358662E-02 1.1457564731050E+00 + 143 1.4200000000000E+00 -1.1793073854096E-02 1.1828293508639E+00 + 144 1.4300000000000E+00 -3.6057435495273E-02 1.2198247977350E+00 + 145 1.4400000000000E+00 -6.0023515381761E-02 1.2563635100004E+00 + 146 1.4500000000000E+00 -8.3565085925359E-02 1.2920580388944E+00 + 147 1.4600000000000E+00 -1.0655460490848E-01 1.3265168431204E+00 + 148 1.4700000000000E+00 -1.2886452170802E-01 1.3593484422031E+00 + 149 1.4800000000000E+00 -1.5036860321538E-01 1.3901656273089E+00 + 150 1.4900000000000E+00 -1.7094326537695E-01 1.4185896851977E+00 + 151 1.5000000000000E+00 -1.9046889610512E-01 1.4442545904611E+00 + 152 1.5100000000000E+00 -2.0883115528847E-01 1.4668111211797E+00 + 153 1.5200000000000E+00 -2.2592223776103E-01 1.4859308535818E+00 + 154 1.5300000000000E+00 -2.4164208537653E-01 1.5013099922237E+00 + 155 1.5400000000000E+00 -2.5589953476796E-01 1.5126729936112E+00 + 156 1.5500000000000E+00 -2.6861338795561E-01 1.5197759430451E+00 + 157 1.5600000000000E+00 -2.7971339368934E-01 1.5224096467753E+00 + 158 1.5700000000000E+00 -2.8914112826794E-01 1.5204024042646E+00 + 159 1.5800000000000E+00 -2.9685076556069E-01 1.5136224284766E+00 + 160 1.5900000000000E+00 -3.0280972705376E-01 1.5019798855676E+00 + 161 1.6000000000000E+00 -3.0699920394537E-01 1.4854285291544E+00 + 162 1.6100000000000E+00 -3.0941454460649E-01 1.4639669084080E+00 + 163 1.6200000000000E+00 -3.1006550209501E-01 1.4376391335369E+00 + 164 1.6300000000000E+00 -3.0897633784683E-01 1.4065351867456E+00 + 165 1.6400000000000E+00 -3.0618577914674E-01 1.3707907714046E+00 + 166 1.6500000000000E+00 -3.0174682950314E-01 1.3305866969482E+00 + 167 1.6600000000000E+00 -2.9572643257876E-01 1.2861478018175E+00 + 168 1.6700000000000E+00 -2.8820499186509E-01 1.2377414215853E+00 + 169 1.6800000000000E+00 -2.7927574980305E-01 1.1856754141546E+00 + 170 1.6900000000000E+00 -2.6904403153899E-01 1.1302957585822E+00 + 171 1.7000000000000E+00 -2.5762635993983E-01 1.0719837485787E+00 + 172 1.7100000000000E+00 -2.4514944986453E-01 1.0111528060387E+00 + 173 1.7200000000000E+00 -2.3174909098254E-01 9.4824494400473E-01 + 174 1.7300000000000E+00 -2.1756892963152E-01 8.8372691223362E-01 + 175 1.7400000000000E+00 -2.0275916130183E-01 8.1808606195443E-01 + 176 1.7500000000000E+00 -1.8747514631342E-01 7.5182596947144E-01 + 177 1.7600000000000E+00 -1.7187596209956E-01 6.8546186091191E-01 + 178 1.7700000000000E+00 -1.5612290622350E-01 6.1951588264229E-01 + 179 1.7800000000000E+00 -1.4037796482060E-01 5.5451226363910E-01 + 180 1.7900000000000E+00 -1.2480226157110E-01 4.9097241738319E-01 + 181 1.8000000000000E+00 -1.0955450051568E-01 4.2941002464911E-01 + 182 1.8100000000000E+00 -9.4789438773465E-02 3.7032621736759E-01 + 183 1.8200000000000E+00 -8.0656324284123E-02 3.1420462429227E-01 + 184 1.8300000000000E+00 -6.7297505837702E-02 2.6150705383035E-01 + 185 1.8400000000000E+00 -5.4849084202917E-02 2.1267590243222E-01 + 186 1.8500000000000E+00 -4.3437508052910E-02 1.6812240181028E-01 + 187 1.8600000000000E+00 -3.3174898028252E-02 1.2821091056832E-01 + 188 1.8700000000000E+00 -2.4161069616334E-02 9.3266495933668E-02 + 189 1.8800000000000E+00 -1.6482323691684E-02 6.3570970912343E-02 + 190 1.8900000000000E+00 -1.0210609454547E-02 3.9360255899480E-02 + 191 1.9000000000000E+00 -5.4048638966018E-03 2.0830072751187E-02 + 192 1.9100000000000E+00 -2.0858734062744E-03 8.0393670034514E-03 + 193 1.9200000000000E+00 -3.6980760350374E-04 1.4257547580075E-03 + 194 1.9300000000000E+00 4.8086080050191E-05 -1.8554054000548E-04 + 195 1.9400000000000E+00 -9.0394501798162E-06 3.4860632451168E-05 + 196 1.9500 0. -0. + 197 1.9600 0. -0. + 198 1.9700 0. -0. + 199 1.9800 0. 0. + 200 1.9900 0. 0. + 201 2.0000 0. 0. + 202 2.0100 0. 0. + 203 2.0200 0. 0. + 204 2.0300 0. 0. + 205 2.0400 0. 0. + 206 2.0500 0. 0. + 207 2.0600 0. 0. + 208 2.0700 0. 0. + 209 2.0800 0. 0. + 210 2.0900 0. 0. + 211 2.1000 0. 0. + 212 2.1100 0. 0. + 213 2.1200 0. 0. + 214 2.1300 0. 0. + 215 2.1400 0. 0. + 216 2.1500 0. 0. + 217 2.1600 0. 0. + 218 2.1700 0. 0. + 219 2.1800 0. 0. + 220 2.1900 0. 0. + 221 2.2000 0. 0. + 222 2.2100 0. 0. + 223 2.2200 0. 0. + 224 2.2300 0. 0. + 225 2.2400 0. 0. + 226 2.2500 0. 0. + 227 2.2600 0. 0. + 228 2.2700 0. 0. + 229 2.2800 0. 0. + 230 2.2900 0. 0. + 231 2.3000 0. 0. + 232 2.3100 0. 0. + 233 2.3200 0. 0. + 234 2.3300 0. 0. + 235 2.3400 0. 0. + 236 2.3500 0. 0. + 237 2.3600 0. 0. + 238 2.3700 0. 0. + 239 2.3800 0. 0. + 240 2.3900 0. 0. + 241 2.4000 0. 0. + 242 2.4100 0. 0. + 243 2.4200 0. 0. + 244 2.4300 0. 0. + 245 2.4400 0. 0. + 246 2.4500 0. 0. + 247 2.4600 0. 0. + 248 2.4700 0. 0. + 249 2.4800 0. 0. + 250 2.4900 0. 0. + 251 2.5000 0. 0. + 252 2.5100 0. 0. + 253 2.5200 0. 0. + 254 2.5300 0. 0. + 255 2.5400 0. 0. + 256 2.5500 0. 0. + 257 2.5600 0. 0. + 258 2.5700 0. 0. + 259 2.5800 0. 0. + 260 2.5900 0. 0. + 261 2.6000 0. 0. + 262 2.6100 0. 0. + 263 2.6200 0. 0. + 264 2.6300 0. 0. + 265 2.6400 0. 0. + 266 2.6500 0. 0. + 267 2.6600 0. 0. + 268 2.6700 0. 0. + 269 2.6800 0. 0. + 270 2.6900 0. 0. + 271 2.7000 0. 0. + 272 2.7100 0. 0. + 273 2.7200 0. 0. + 274 2.7300 0. 0. + 275 2.7400 0. 0. + 276 2.7500 0. 0. + 277 2.7600 0. 0. + 278 2.7700 0. 0. + 279 2.7800 0. 0. + 280 2.7900 0. 0. + 281 2.8000 0. 0. + 282 2.8100 0. 0. + 283 2.8200 0. 0. + 284 2.8300 0. 0. + 285 2.8400 0. 0. + 286 2.8500 0. 0. + 287 2.8600 0. 0. + 288 2.8700 0. 0. + 289 2.8800 0. 0. + 290 2.8900 0. 0. + 291 2.9000 0. 0. + 292 2.9100 0. 0. + 293 2.9200 0. 0. + 294 2.9300 0. 0. + 295 2.9400 0. 0. + 296 2.9500 0. 0. + 297 2.9600 0. 0. + 298 2.9700 0. 0. + 299 2.9800 0. 0. + 300 2.9900 0. 0. + 301 3.0000 0. 0. + 302 3.0100 0. 0. + 303 3.0200 0. 0. + 304 3.0300 0. 0. + 305 3.0400 0. 0. + 306 3.0500 0. 0. + 307 3.0600 0. 0. + 308 3.0700 0. 0. + 309 3.0800 0. 0. + 310 3.0900 0. 0. + 311 3.1000 0. 0. + 312 3.1100 0. 0. + 313 3.1200 0. 0. + 314 3.1300 0. 0. + 315 3.1400 0. 0. + 316 3.1500 0. 0. + 317 3.1600 0. 0. + 318 3.1700 0. 0. + 319 3.1800 0. 0. + 320 3.1900 0. 0. + 321 3.2000 0. 0. + 322 3.2100 0. 0. + 323 3.2200 0. 0. + 324 3.2300 0. 0. + 325 3.2400 0. 0. + 326 3.2500 0. 0. + 327 3.2600 0. 0. + 328 3.2700 0. 0. + 329 3.2800 0. 0. + 330 3.2900 0. 0. + 331 3.3000 0. 0. + 332 3.3100 0. 0. + 333 3.3200 0. 0. + 334 3.3300 0. 0. + 335 3.3400 0. 0. + 336 3.3500 0. 0. + 337 3.3600 0. 0. + 338 3.3700 0. 0. + 339 3.3800 0. 0. + 340 3.3900 0. 0. + 341 3.4000 0. 0. + 342 3.4100 0. 0. + 343 3.4200 0. 0. + 344 3.4300 0. 0. + 345 3.4400 0. 0. + 346 3.4500 0. 0. + 347 3.4600 0. 0. + 348 3.4700 0. 0. + 349 3.4800 0. 0. + 350 3.4900 0. 0. + 351 3.5000 0. 0. + 352 3.5100 0. 0. + 353 3.5200 0. 0. + 354 3.5300 0. 0. + 355 3.5400 0. 0. + 356 3.5500 0. 0. + 357 3.5600 0. 0. + 358 3.5700 0. 0. + 359 3.5800 0. 0. + 360 3.5900 0. 0. + 361 3.6000 0. 0. + 362 3.6100 0. 0. + 363 3.6200 0. 0. + 364 3.6300 0. 0. + 365 3.6400 0. 0. + 366 3.6500 0. 0. + 367 3.6600 0. 0. + 368 3.6700 0. 0. + 369 3.6800 0. 0. + 370 3.6900 0. 0. + 371 3.7000 0. 0. + 372 3.7100 0. 0. + 373 3.7200 0. 0. + 374 3.7300 0. 0. + 375 3.7400 0. 0. + 376 3.7500 0. 0. + 377 3.7600 0. 0. + 378 3.7700 0. 0. + 379 3.7800 0. 0. + 380 3.7900 0. 0. + 381 3.8000 0. 0. + 382 3.8100 0. 0. + 383 3.8200 0. 0. + 384 3.8300 0. 0. + 385 3.8400 0. 0. + 386 3.8500 0. 0. + 387 3.8600 0. 0. + 388 3.8700 0. 0. + 389 3.8800 0. 0. + 390 3.8900 0. 0. + 391 3.9000 0. 0. + 392 3.9100 0. 0. + 393 3.9200 0. 0. + 394 3.9300 0. 0. + 395 3.9400 0. 0. + 396 3.9500 0. 0. + 397 3.9600 0. 0. + 398 3.9700 0. 0. + 399 3.9800 0. 0. + 400 3.9900 0. 0. + 401 4.0000 0. 0. + 402 4.0100 0. 0. + 403 4.0200 0. 0. + 404 4.0300 0. 0. + 405 4.0400 0. 0. + 406 4.0500 0. 0. + 407 4.0600 0. 0. + 408 4.0700 0. 0. + 409 4.0800 0. 0. + 410 4.0900 0. 0. + 411 4.1000 0. 0. + 412 4.1100 0. 0. + 413 4.1200 0. 0. + 414 4.1300 0. 0. + 415 4.1400 0. 0. + 416 4.1500 0. 0. + 417 4.1600 0. 0. + 418 4.1700 0. 0. + 419 4.1800 0. 0. + 420 4.1900 0. 0. + 421 4.2000 0. 0. + 422 4.2100 0. 0. + 423 4.2200 0. 0. + 424 4.2300 0. 0. + 425 4.2400 0. 0. + 426 4.2500 0. 0. + 427 4.2600 0. 0. + 428 4.2700 0. 0. + 429 4.2800 0. 0. + 430 4.2900 0. 0. + 431 4.3000 0. 0. + 432 4.3100 0. 0. + 433 4.3200 0. 0. + 434 4.3300 0. 0. + 435 4.3400 0. 0. + 436 4.3500 0. 0. + 437 4.3600 0. 0. + 438 4.3700 0. 0. + 439 4.3800 0. 0. + 440 4.3900 0. 0. + 441 4.4000 0. 0. + 442 4.4100 0. 0. + 443 4.4200 0. 0. + 444 4.4300 0. 0. + 445 4.4400 0. 0. + 446 4.4500 0. 0. + 447 4.4600 0. 0. + 448 4.4700 0. 0. + 449 4.4800 0. 0. + 450 4.4900 0. 0. + 451 4.5000 0. 0. + 452 4.5100 0. 0. + 453 4.5200 0. 0. + 454 4.5300 0. 0. + 455 4.5400 0. 0. + 456 4.5500 0. 0. + 457 4.5600 0. 0. + 458 4.5700 0. 0. + 459 4.5800 0. 0. + 460 4.5900 0. 0. + 461 4.6000 0. 0. + 462 4.6100 0. 0. + 463 4.6200 0. 0. + 464 4.6300 0. 0. + 465 4.6400 0. 0. + 466 4.6500 0. 0. + 467 4.6600 0. 0. + 468 4.6700 0. 0. + 469 4.6800 0. 0. + 470 4.6900 0. 0. + 471 4.7000 0. 0. + 472 4.7100 0. 0. + 473 4.7200 0. 0. + 474 4.7300 0. 0. + 475 4.7400 0. 0. + 476 4.7500 0. 0. + 477 4.7600 0. 0. + 478 4.7700 0. 0. + 479 4.7800 0. 0. + 480 4.7900 0. 0. + 481 4.8000 0. 0. + 482 4.8100 0. 0. + 483 4.8200 0. 0. + 484 4.8300 0. 0. + 485 4.8400 0. 0. + 486 4.8500 0. 0. + 487 4.8600 0. 0. + 488 4.8700 0. 0. + 489 4.8800 0. 0. + 490 4.8900 0. 0. + 491 4.9000 0. 0. + 492 4.9100 0. 0. + 493 4.9200 0. 0. + 494 4.9300 0. 0. + 495 4.9400 0. 0. + 496 4.9500 0. 0. + 497 4.9600 0. 0. + 498 4.9700 0. 0. + 499 4.9800 0. 0. + 500 4.9900 0. 0. + 501 5.0000 0. 0. + 502 5.0100 0. 0. + 503 5.0200 0. 0. + 504 5.0300 0. 0. + 505 5.0400 0. 0. + 506 5.0500 0. 0. + 507 5.0600 0. 0. + 508 5.0700 0. 0. + 509 5.0800 0. 0. + 510 5.0900 0. 0. + 511 5.1000 0. 0. + 512 5.1100 0. 0. + 513 5.1200 0. 0. + 514 5.1300 0. 0. + 515 5.1400 0. 0. + 516 5.1500 0. 0. + 517 5.1600 0. 0. + 518 5.1700 0. 0. + 519 5.1800 0. 0. + 520 5.1900 0. 0. + 521 5.2000 0. 0. + 522 5.2100 0. 0. + 523 5.2200 0. 0. + 524 5.2300 0. 0. + 525 5.2400 0. 0. + 526 5.2500 0. 0. + 527 5.2600 0. 0. + 528 5.2700 0. 0. + 529 5.2800 0. 0. + 530 5.2900 0. 0. + 531 5.3000 0. 0. + 532 5.3100 0. 0. + 533 5.3200 0. 0. + 534 5.3300 0. 0. + 535 5.3400 0. 0. + 536 5.3500 0. 0. + 537 5.3600 0. 0. + 538 5.3700 0. 0. + 539 5.3800 0. 0. + 540 5.3900 0. 0. + 541 5.4000 0. 0. + 542 5.4100 0. 0. + 543 5.4200 0. 0. + 544 5.4300 0. 0. + 545 5.4400 0. 0. + 546 5.4500 0. 0. + 547 5.4600 0. 0. + 548 5.4700 0. 0. + 549 5.4800 0. 0. + 550 5.4900 0. 0. + 551 5.5000 0. 0. + 552 5.5100 0. 0. + 553 5.5200 0. 0. + 554 5.5300 0. 0. + 555 5.5400 0. 0. + 556 5.5500 0. 0. + 557 5.5600 0. 0. + 558 5.5700 0. 0. + 559 5.5800 0. 0. + 560 5.5900 0. 0. + 561 5.6000 0. 0. + 562 5.6100 0. 0. + 563 5.6200 0. 0. + 564 5.6300 0. 0. + 565 5.6400 0. 0. + 566 5.6500 0. 0. + 567 5.6600 0. 0. + 568 5.6700 0. 0. + 569 5.6800 0. 0. + 570 5.6900 0. 0. + 571 5.7000 0. 0. + 572 5.7100 0. 0. + 573 5.7200 0. 0. + 574 5.7300 0. 0. + 575 5.7400 0. 0. + 576 5.7500 0. 0. + 577 5.7600 0. 0. + 578 5.7700 0. 0. + 579 5.7800 0. 0. + 580 5.7900 0. 0. + 581 5.8000 0. 0. + 582 5.8100 0. 0. + 583 5.8200 0. 0. + 584 5.8300 0. 0. + 585 5.8400 0. 0. + 586 5.8500 0. 0. + 587 5.8600 0. 0. + 588 5.8700 0. 0. + 589 5.8800 0. 0. + 590 5.8900 0. 0. + 591 5.9000 0. 0. + 592 5.9100 0. 0. + 593 5.9200 0. 0. + 594 5.9300 0. 0. + 595 5.9400 0. 0. + 596 5.9500 0. 0. + 597 5.9600 0. 0. + 598 5.9700 0. 0. + 599 5.9800 0. 0. + 600 5.9900 0. 0. + 1 2.0252822697396E+00 3.7854215469311E-01 + 1 0.0000000000000E+00 3.5192408882889E-09 -2.8668541776633E-09 + 2 1.0000000000000E-02 2.5161059672502E-04 -4.6742789304119E-04 + 3 2.0000000000000E-02 9.9865782344347E-04 -1.8622047231846E-03 + 4 3.0000000000000E-02 2.2179236096426E-03 -4.1619227322192E-03 + 5 4.0000000000000E-02 3.8711612651851E-03 -7.3296100120759E-03 + 6 5.0000000000000E-02 5.9057637460695E-03 -1.1314286436412E-02 + 7 6.0000000000000E-02 8.2556855727425E-03 -1.6051730840245E-02 + 8 7.0000000000000E-02 1.0842604971830E-02 -2.1465448506370E-02 + 9 8.0000000000000E-02 1.3577309292921E-02 -2.7467825150430E-02 + 10 9.0000000000000E-02 1.6361283465063E-02 -3.3961450919219E-02 + 11 1.0000000000000E-01 1.9088478248363E-02 -4.0840595466017E-02 + 12 1.1000000000000E-01 2.1647232345852E-02 -4.7992812976321E-02 + 13 1.2000000000000E-01 2.3922320107120E-02 -5.5300654117640E-02 + 14 1.3000000000000E-01 2.5797094610452E-02 -6.2643460304570E-02 + 15 1.4000000000000E-01 2.7155694381738E-02 -6.9899214427270E-02 + 16 1.5000000000000E-01 2.7885280918135E-02 -7.6946421305477E-02 + 17 1.6000000000000E-01 2.7878273547995E-02 -8.3665990614220E-02 + 18 1.7000000000000E-01 2.7034547986082E-02 -8.9943094889061E-02 + 19 1.8000000000000E-01 2.5263565237922E-02 -9.5668975461157E-02 + 20 1.9000000000000E-01 2.2486398266713E-02 -1.0074266979300E-01 + 21 2.0000000000000E-01 1.8637625051628E-02 -1.0507263467707E-01 + 22 2.1000000000000E-01 1.3667058322520E-02 -1.0857824110936E-01 + 23 2.2000000000000E-01 7.5412843318327E-03 -1.1119111834026E-01 + 24 2.3000000000000E-01 2.4498549343067E-04 -1.1285632661494E-01 + 25 2.4000000000000E-01 -8.2179754522273E-03 -1.1353334041716E-01 + 26 2.5000000000000E-01 -1.7823728933435E-02 -1.1319682659510E-01 + 27 2.6000000000000E-01 -2.8527845453814E-02 -1.1183720453966E-01 + 28 2.7000000000000E-01 -4.0265067987568E-02 -1.0946097856956E-01 + 29 2.8000000000000E-01 -5.2949338079220E-02 -1.0609083581147E-01 + 30 2.9000000000000E-01 -6.6474119864881E-02 -1.0176550610738E-01 + 31 3.0000000000000E-01 -8.0713022149761E-02 -9.6539383789708E-02 + 32 3.1000000000000E-01 -9.5520714565304E-02 -9.0481914494603E-02 + 33 3.2000000000000E-01 -1.1073412974428E-01 -8.3676753488510E-02 + 34 3.3000000000000E-01 -1.2617393944864E-01 -7.6220705218914E-02 + 35 3.4000000000000E-01 -1.4164628871717E-01 -6.8222456921831E-02 + 36 3.5000000000000E-01 -1.5694476842033E-01 -5.9801122083963E-02 + 37 3.6000000000000E-01 -1.7185260316943E-01 -5.1084612325116E-02 + 38 3.7000000000000E-01 -1.8614502837245E-01 -4.2207858798197E-02 + 39 3.8000000000000E-01 -1.9959182740464E-01 -3.3310906464175E-02 + 40 3.9000000000000E-01 -2.1195999740719E-01 -2.4536906556018E-02 + 41 4.0000000000000E-01 -2.2301651017702E-01 -1.6030034170428E-02 + 42 4.1000000000000E-01 -2.3253113299460E-01 -7.9333591956754E-03 + 43 4.2000000000000E-01 -2.4027927307890E-01 -3.8669967844523E-04 + 44 4.3000000000000E-01 -2.4604480867715E-01 6.4755127614856E-03 + 45 4.4000000000000E-01 -2.4962286960361E-01 1.2526325752306E-02 + 46 4.5000000000000E-01 -2.5082253034214E-01 1.7648287804730E-02 + 47 4.6000000000000E-01 -2.4946937962016E-01 2.1735370032625E-02 + 48 4.7000000000000E-01 -2.4540793163989E-01 2.4694760320779E-02 + 49 4.8000000000000E-01 -2.3850384590186E-01 2.6448503771036E-02 + 50 4.9000000000000E-01 -2.2864592475575E-01 2.6934965092674E-02 + 51 5.0000000000000E-01 -2.1574786043820E-01 2.6110090779802E-02 + 52 5.1000000000000E-01 -1.9974970637430E-01 2.3948451411019E-02 + 53 5.2000000000000E-01 -1.8061905089160E-01 2.0444047183362E-02 + 54 5.3000000000000E-01 -1.5835187518027E-01 1.5610862818542E-02 + 55 5.4000000000000E-01 -1.3297308128446E-01 9.4831612162033E-03 + 56 5.5000000000000E-01 -1.0453668007707E-01 2.1155086344941E-03 + 57 5.6000000000000E-01 -7.3125633499344E-02 -6.4174722910978E-03 + 58 5.7000000000000E-01 -3.8851349783511E-02 -1.6021621770399E-02 + 59 5.8000000000000E-01 -1.8528348614068E-03 -2.6584030761473E-02 + 60 5.9000000000000E-01 3.7704492361853E-02 -3.7974090368325E-02 + 61 6.0000000000000E-01 7.9630308782664E-02 -5.0044791988226E-02 + 62 6.1000000000000E-01 1.2371120355456E-01 -6.2634264016313E-02 + 63 6.2000000000000E-01 1.6971278175900E-01 -7.5567527626511E-02 + 64 6.3000000000000E-01 2.1738203096579E-01 -8.8658451062811E-02 + 65 6.4000000000000E-01 2.6644992278769E-01 -1.0171187903543E-01 + 66 6.5000000000000E-01 3.1663421830214E-01 -1.1452591126194E-01 + 67 6.6000000000000E-01 3.6764244336473E-01 -1.2689430195984E-01 + 68 6.7000000000000E-01 4.1917499741257E-01 -1.3860895021608E-01 + 69 6.8000000000000E-01 4.7092835738675E-01 -1.4946244965819E-01 + 70 6.9000000000000E-01 5.2259833691915E-01 -1.5925066475370E-01 + 71 7.0000000000000E-01 5.7388335995299E-01 -1.6777530038706E-01 + 72 7.1000000000000E-01 6.2448770751468E-01 -1.7484643111791E-01 + 73 7.2000000000000E-01 6.7412469643592E-01 -1.8028495671897E-01 + 74 7.3000000000000E-01 7.2251974944185E-01 -1.8392495122600E-01 + 75 7.4000000000000E-01 7.6941331716943E-01 -1.8561587380156E-01 + 76 7.5000000000000E-01 8.1456361434796E-01 -1.8522461120910E-01 + 77 7.6000000000000E-01 8.5774913454328E-01 -1.8263732359661E-01 + 78 7.7000000000000E-01 8.9877091051284E-01 -1.7776106757937E-01 + 79 7.8000000000000E-01 9.3745449031090E-01 -1.7052517326207E-01 + 80 7.9000000000000E-01 9.7365160278241E-01 -1.6088235481979E-01 + 81 8.0000000000000E-01 1.0072414899502E+00 -1.4880953752987E-01 + 82 8.1000000000000E-01 1.0381318879833E+00 -1.3430838767091E-01 + 83 8.2000000000000E-01 1.0662596428847E+00 -1.1740553543922E-01 + 84 8.3000000000000E-01 1.0915909516950E+00 -9.8152484928225E-02 + 85 8.4000000000000E-01 1.1141212248228E+00 -7.6625209225166E-02 + 86 8.5000000000000E-01 1.1338745700094E+00 -5.2923432749532E-02 + 87 8.6000000000000E-01 1.1509029033702E+00 -2.7169607037882E-02 + 88 8.7000000000000E-01 1.1652846978415E+00 4.9240978352701E-04 + 89 8.8000000000000E-01 1.1771233841593E+00 2.9898955655427E-02 + 90 8.9000000000000E-01 1.1865454241252E+00 6.0868431394778E-02 + 91 9.0000000000000E-01 1.1936980803236E+00 9.3203410083351E-02 + 92 9.1000000000000E-01 1.1987469105784E+00 1.2669296411172E-01 + 93 9.2000000000000E-01 1.2018730192313E+00 1.6111518189483E-01 + 94 9.3000000000000E-01 1.2032701007194E+00 1.9623984354821E-01 + 95 9.4000000000000E-01 1.2031413139028E+00 2.3183122245750E-01 + 96 9.5000000000000E-01 1.2016960280798E+00 2.6765097772194E-01 + 97 9.6000000000000E-01 1.1991464836076E+00 3.0346110093278E-01 + 98 9.7000000000000E-01 1.1957044114868E+00 3.3902687968433E-01 + 99 9.8000000000000E-01 1.1915776571416E+00 3.7411983962539E-01 + 100 9.9000000000000E-01 1.1869668539259E+00 4.0852062675395E-01 + 101 1.0000000000000E+00 1.1820621915934E+00 4.4202179204497E-01 + 102 1.0100000000000E+00 1.1770403240965E+00 4.7443044137597E-01 + 103 1.0200000000000E+00 1.1720614596156E+00 5.0557071507614E-01 + 104 1.0300000000000E+00 1.1672666736999E+00 5.3528606325410E-01 + 105 1.0400000000000E+00 1.1627754838283E+00 5.6344128533888E-01 + 106 1.0500000000000E+00 1.1586837206161E+00 5.8992430497694E-01 + 107 1.0600000000000E+00 1.1550617273218E+00 6.1464765452994E-01 + 108 1.0700000000000E+00 1.1519529153104E+00 6.3754964687542E-01 + 109 1.0800000000000E+00 1.1493726987224E+00 6.5859521599882E-01 + 110 1.0900000000000E+00 1.1473078268723E+00 6.7777641191021E-01 + 111 1.1000000000000E+00 1.1457161278768E+00 6.9511253970310E-01 + 112 1.1100000000000E+00 1.1445266717827E+00 7.1064993701819E-01 + 113 1.1200000000000E+00 1.1436403560726E+00 7.2446138874244E-01 + 114 1.1300000000000E+00 1.1429309109495E+00 7.3664518240423E-01 + 115 1.1400000000000E+00 1.1422463163121E+00 7.4732381235056E-01 + 116 1.1500000000000E+00 1.1414106168820E+00 7.5664234537420E-01 + 117 1.1600000000000E+00 1.1402261166304E+00 7.6476646491303E-01 + 118 1.1700000000000E+00 1.1384759285133E+00 7.7188021523975E-01 + 119 1.1800000000000E+00 1.1359268506497E+00 7.7818347112162E-01 + 120 1.1900000000000E+00 1.1323325355253E+00 7.8388916221289E-01 + 121 1.2000000000000E+00 1.1274369146150E+00 7.8922028490413E-01 + 122 1.2100000000000E+00 1.1209778370947E+00 7.9440673742095E-01 + 123 1.2200000000000E+00 1.1126908780392E+00 7.9968201663914E-01 + 124 1.2300000000000E+00 1.1023132687962E+00 8.0527981727843E-01 + 125 1.2400000000000E+00 1.0895879000655E+00 8.1143057586462E-01 + 126 1.2500000000000E+00 1.0742673466654E+00 8.1835800305473E-01 + 127 1.2600000000000E+00 1.0561178620466E+00 8.2627564859578E-01 + 128 1.2700000000000E+00 1.0349232903340E+00 8.3538354331968E-01 + 129 1.2800000000000E+00 1.0104888440525E+00 8.4586496215210E-01 + 130 1.2900000000000E+00 9.8264469671770E-01 8.5788335114711E-01 + 131 1.3000000000000E+00 9.5124934115110E-01 8.7157946003532E-01 + 132 1.3100000000000E+00 9.1619266668700E-01 8.8706871972600E-01 + 133 1.3200000000000E+00 8.7739871134190E-01 9.0443890165578E-01 + 134 1.3300000000000E+00 8.3482804852123E-01 9.2374809282378E-01 + 135 1.3400000000000E+00 7.8847977186185E-01 9.4502301686964E-01 + 136 1.3500000000000E+00 7.3839304633482E-01 9.6825772764703E-01 + 137 1.3600000000000E+00 6.8464819868518E-01 9.9341269748984E-01 + 138 1.3700000000000E+00 6.2736732565523E-01 1.0204143177659E+00 + 139 1.3800000000000E+00 5.6671440408884E-01 1.0491548244817E+00 + 140 1.3900000000000E+00 5.0289489295456E-01 1.0794926566356E+00 + 141 1.4000000000000E+00 4.3615482340259E-01 1.1112532498379E+00 + 142 1.4100000000000E+00 3.6677937922619E-01 1.1442302624066E+00 + 143 1.4200000000000E+00 2.9509097631907E-01 1.1781872258599E+00 + 144 1.4300000000000E+00 2.2144685593879E-01 1.2128596064668E+00 + 145 1.4400000000000E+00 1.4623621268450E-01 1.2479572593542E+00 + 146 1.4500000000000E+00 6.9876883965658E-02 1.2831672517157E+00 + 147 1.4600000000000E+00 -7.1883665937190E-03 1.3181570268917E+00 + 148 1.4700000000000E+00 -8.4495934109491E-02 1.3525778766616E+00 + 149 1.4800000000000E+00 -1.6156578314722E-01 1.3860686849806E+00 + 150 1.4900000000000E+00 -2.3790613716809E-01 1.4182599026983E+00 + 151 1.5000000000000E+00 -3.1301839579664E-01 1.4487777095409E+00 + 152 1.5100000000000E+00 -3.8640222568218E-01 1.4772483168947E+00 + 153 1.5200000000000E+00 -4.5756076802719E-01 1.5033023626933E+00 + 154 1.5300000000000E+00 -5.2600590381452E-01 1.5265793480492E+00 + 155 1.5400000000000E+00 -5.9126351641844E-01 1.5467320641935E+00 + 156 1.5500000000000E+00 -6.5287869063882E-01 1.5634309578062E+00 + 157 1.5600000000000E+00 -7.1042078727687E-01 1.5763683829572E+00 + 158 1.5700000000000E+00 -7.6348833317442E-01 1.5852626886273E+00 + 159 1.5800000000000E+00 -8.1171366816437E-01 1.5898620921410E+00 + 160 1.5900000000000E+00 -8.5476729261153E-01 1.5899482907999E+00 + 161 1.6000000000000E+00 -8.9236186214186E-01 1.5853397665502E+00 + 162 1.6100000000000E+00 -9.2425577973096E-01 1.5758947416050E+00 + 163 1.6200000000000E+00 -9.5025633951191E-01 1.5615137465584E+00 + 164 1.6300000000000E+00 -9.7022238142921E-01 1.5421417666258E+00 + 165 1.6400000000000E+00 -9.8406642112848E-01 1.5177699361599E+00 + 166 1.6500000000000E+00 -9.9175622522692E-01 1.4884367565244E+00 + 167 1.6600000000000E+00 -9.9331580822361E-01 1.4542288176325E+00 + 168 1.6700000000000E+00 -9.8882583376341E-01 1.4152810089759E+00 + 169 1.6800000000000E+00 -9.7842340966356E-01 1.3717762116816E+00 + 170 1.6900000000000E+00 -9.6230127297789E-01 1.3239444689856E+00 + 171 1.7000000000000E+00 -9.4070636832662E-01 1.2720616384397E+00 + 172 1.7100000000000E+00 -9.1393782967989E-01 1.2164475350868E+00 + 173 1.7200000000000E+00 -8.8234438266779E-01 1.1574635807000E+00 + 174 1.7300000000000E+00 -8.4632119121563E-01 1.0955099798940E+00 + 175 1.7400000000000E+00 -8.0630617879186E-01 1.0310224494310E+00 + 176 1.7500000000000E+00 -7.6277586073492E-01 9.6446853228353E-01 + 177 1.7600000000000E+00 -7.1624072989748E-01 8.9634353291696E-01 + 178 1.7700000000000E+00 -6.6724024318180E-01 8.2716611476997E-01 + 179 1.7800000000000E+00 -6.1633746133891E-01 7.5747360497771E-01 + 180 1.7900000000000E+00 -5.6411339861788E-01 6.8781705494319E-01 + 181 1.8000000000000E+00 -5.1116114245251E-01 6.1875610847059E-01 + 182 1.8100000000000E+00 -4.5807980624056E-01 5.5085373138829E-01 + 183 1.8200000000000E+00 -4.0546837678240E-01 4.8467085128566E-01 + 184 1.8300000000000E+00 -3.5391955582456E-01 4.2076102485343E-01 + 185 1.8400000000000E+00 -3.0401353002782E-01 3.5966487612878E-01 + 186 1.8500000000000E+00 -2.5631187752900E-01 3.0190461594386E-01 + 187 1.8600000000000E+00 -2.1135381630777E-01 2.4798167459996E-01 + 188 1.8700000000000E+00 -1.6965049781578E-01 1.9837131518899E-01 + 189 1.8800000000000E+00 -1.3167245017664E-01 1.5350792134018E-01 + 190 1.8900000000000E+00 -9.7849074849526E-02 1.1378786022816E-01 + 191 1.9000000000000E+00 -6.8564234590286E-02 7.9565667633433E-02 + 192 1.9100000000000E+00 -4.4152243907078E-02 5.1150583225683E-02 + 193 1.9200000000000E+00 -2.4902826628267E-02 2.8813302764518E-02 + 194 1.9300000000000E+00 -1.0976118325706E-02 1.2688635723805E-02 + 195 1.9400000000000E+00 -2.7485814407191E-03 3.1758001975503E-03 + 196 1.9500000000000E+00 2.6288052426677E-05 -3.0443901718058E-05 + 197 1.9600000000000E+00 4.8351689568342E-05 -5.5848044296363E-05 + 198 1.9700 -0. 0. + 199 1.9800 0. -0. + 200 1.9900 0. -0. + 201 2.0000 0. 0. + 202 2.0100 0. 0. + 203 2.0200 0. 0. + 204 2.0300 0. 0. + 205 2.0400 0. 0. + 206 2.0500 0. 0. + 207 2.0600 0. 0. + 208 2.0700 0. 0. + 209 2.0800 0. 0. + 210 2.0900 0. 0. + 211 2.1000 0. 0. + 212 2.1100 0. 0. + 213 2.1200 0. 0. + 214 2.1300 0. 0. + 215 2.1400 0. 0. + 216 2.1500 0. 0. + 217 2.1600 0. 0. + 218 2.1700 0. 0. + 219 2.1800 0. 0. + 220 2.1900 0. 0. + 221 2.2000 0. 0. + 222 2.2100 0. 0. + 223 2.2200 0. 0. + 224 2.2300 0. 0. + 225 2.2400 0. 0. + 226 2.2500 0. 0. + 227 2.2600 0. 0. + 228 2.2700 0. 0. + 229 2.2800 0. 0. + 230 2.2900 0. 0. + 231 2.3000 0. 0. + 232 2.3100 0. 0. + 233 2.3200 0. 0. + 234 2.3300 0. 0. + 235 2.3400 0. 0. + 236 2.3500 0. 0. + 237 2.3600 0. 0. + 238 2.3700 0. 0. + 239 2.3800 0. 0. + 240 2.3900 0. 0. + 241 2.4000 0. 0. + 242 2.4100 0. 0. + 243 2.4200 0. 0. + 244 2.4300 0. 0. + 245 2.4400 0. 0. + 246 2.4500 0. 0. + 247 2.4600 0. 0. + 248 2.4700 0. 0. + 249 2.4800 0. 0. + 250 2.4900 0. 0. + 251 2.5000 0. 0. + 252 2.5100 0. 0. + 253 2.5200 0. 0. + 254 2.5300 0. 0. + 255 2.5400 0. 0. + 256 2.5500 0. 0. + 257 2.5600 0. 0. + 258 2.5700 0. 0. + 259 2.5800 0. 0. + 260 2.5900 0. 0. + 261 2.6000 0. 0. + 262 2.6100 0. 0. + 263 2.6200 0. 0. + 264 2.6300 0. 0. + 265 2.6400 0. 0. + 266 2.6500 0. 0. + 267 2.6600 0. 0. + 268 2.6700 0. 0. + 269 2.6800 0. 0. + 270 2.6900 0. 0. + 271 2.7000 0. 0. + 272 2.7100 0. 0. + 273 2.7200 0. 0. + 274 2.7300 0. 0. + 275 2.7400 0. 0. + 276 2.7500 0. 0. + 277 2.7600 0. 0. + 278 2.7700 0. 0. + 279 2.7800 0. 0. + 280 2.7900 0. 0. + 281 2.8000 0. 0. + 282 2.8100 0. 0. + 283 2.8200 0. 0. + 284 2.8300 0. 0. + 285 2.8400 0. 0. + 286 2.8500 0. 0. + 287 2.8600 0. 0. + 288 2.8700 0. 0. + 289 2.8800 0. 0. + 290 2.8900 0. 0. + 291 2.9000 0. 0. + 292 2.9100 0. 0. + 293 2.9200 0. 0. + 294 2.9300 0. 0. + 295 2.9400 0. 0. + 296 2.9500 0. 0. + 297 2.9600 0. 0. + 298 2.9700 0. 0. + 299 2.9800 0. 0. + 300 2.9900 0. 0. + 301 3.0000 0. 0. + 302 3.0100 0. 0. + 303 3.0200 0. 0. + 304 3.0300 0. 0. + 305 3.0400 0. 0. + 306 3.0500 0. 0. + 307 3.0600 0. 0. + 308 3.0700 0. 0. + 309 3.0800 0. 0. + 310 3.0900 0. 0. + 311 3.1000 0. 0. + 312 3.1100 0. 0. + 313 3.1200 0. 0. + 314 3.1300 0. 0. + 315 3.1400 0. 0. + 316 3.1500 0. 0. + 317 3.1600 0. 0. + 318 3.1700 0. 0. + 319 3.1800 0. 0. + 320 3.1900 0. 0. + 321 3.2000 0. 0. + 322 3.2100 0. 0. + 323 3.2200 0. 0. + 324 3.2300 0. 0. + 325 3.2400 0. 0. + 326 3.2500 0. 0. + 327 3.2600 0. 0. + 328 3.2700 0. 0. + 329 3.2800 0. 0. + 330 3.2900 0. 0. + 331 3.3000 0. 0. + 332 3.3100 0. 0. + 333 3.3200 0. 0. + 334 3.3300 0. 0. + 335 3.3400 0. 0. + 336 3.3500 0. 0. + 337 3.3600 0. 0. + 338 3.3700 0. 0. + 339 3.3800 0. 0. + 340 3.3900 0. 0. + 341 3.4000 0. 0. + 342 3.4100 0. 0. + 343 3.4200 0. 0. + 344 3.4300 0. 0. + 345 3.4400 0. 0. + 346 3.4500 0. 0. + 347 3.4600 0. 0. + 348 3.4700 0. 0. + 349 3.4800 0. 0. + 350 3.4900 0. 0. + 351 3.5000 0. 0. + 352 3.5100 0. 0. + 353 3.5200 0. 0. + 354 3.5300 0. 0. + 355 3.5400 0. 0. + 356 3.5500 0. 0. + 357 3.5600 0. 0. + 358 3.5700 0. 0. + 359 3.5800 0. 0. + 360 3.5900 0. 0. + 361 3.6000 0. 0. + 362 3.6100 0. 0. + 363 3.6200 0. 0. + 364 3.6300 0. 0. + 365 3.6400 0. 0. + 366 3.6500 0. 0. + 367 3.6600 0. 0. + 368 3.6700 0. 0. + 369 3.6800 0. 0. + 370 3.6900 0. 0. + 371 3.7000 0. 0. + 372 3.7100 0. 0. + 373 3.7200 0. 0. + 374 3.7300 0. 0. + 375 3.7400 0. 0. + 376 3.7500 0. 0. + 377 3.7600 0. 0. + 378 3.7700 0. 0. + 379 3.7800 0. 0. + 380 3.7900 0. 0. + 381 3.8000 0. 0. + 382 3.8100 0. 0. + 383 3.8200 0. 0. + 384 3.8300 0. 0. + 385 3.8400 0. 0. + 386 3.8500 0. 0. + 387 3.8600 0. 0. + 388 3.8700 0. 0. + 389 3.8800 0. 0. + 390 3.8900 0. 0. + 391 3.9000 0. 0. + 392 3.9100 0. 0. + 393 3.9200 0. 0. + 394 3.9300 0. 0. + 395 3.9400 0. 0. + 396 3.9500 0. 0. + 397 3.9600 0. 0. + 398 3.9700 0. 0. + 399 3.9800 0. 0. + 400 3.9900 0. 0. + 401 4.0000 0. 0. + 402 4.0100 0. 0. + 403 4.0200 0. 0. + 404 4.0300 0. 0. + 405 4.0400 0. 0. + 406 4.0500 0. 0. + 407 4.0600 0. 0. + 408 4.0700 0. 0. + 409 4.0800 0. 0. + 410 4.0900 0. 0. + 411 4.1000 0. 0. + 412 4.1100 0. 0. + 413 4.1200 0. 0. + 414 4.1300 0. 0. + 415 4.1400 0. 0. + 416 4.1500 0. 0. + 417 4.1600 0. 0. + 418 4.1700 0. 0. + 419 4.1800 0. 0. + 420 4.1900 0. 0. + 421 4.2000 0. 0. + 422 4.2100 0. 0. + 423 4.2200 0. 0. + 424 4.2300 0. 0. + 425 4.2400 0. 0. + 426 4.2500 0. 0. + 427 4.2600 0. 0. + 428 4.2700 0. 0. + 429 4.2800 0. 0. + 430 4.2900 0. 0. + 431 4.3000 0. 0. + 432 4.3100 0. 0. + 433 4.3200 0. 0. + 434 4.3300 0. 0. + 435 4.3400 0. 0. + 436 4.3500 0. 0. + 437 4.3600 0. 0. + 438 4.3700 0. 0. + 439 4.3800 0. 0. + 440 4.3900 0. 0. + 441 4.4000 0. 0. + 442 4.4100 0. 0. + 443 4.4200 0. 0. + 444 4.4300 0. 0. + 445 4.4400 0. 0. + 446 4.4500 0. 0. + 447 4.4600 0. 0. + 448 4.4700 0. 0. + 449 4.4800 0. 0. + 450 4.4900 0. 0. + 451 4.5000 0. 0. + 452 4.5100 0. 0. + 453 4.5200 0. 0. + 454 4.5300 0. 0. + 455 4.5400 0. 0. + 456 4.5500 0. 0. + 457 4.5600 0. 0. + 458 4.5700 0. 0. + 459 4.5800 0. 0. + 460 4.5900 0. 0. + 461 4.6000 0. 0. + 462 4.6100 0. 0. + 463 4.6200 0. 0. + 464 4.6300 0. 0. + 465 4.6400 0. 0. + 466 4.6500 0. 0. + 467 4.6600 0. 0. + 468 4.6700 0. 0. + 469 4.6800 0. 0. + 470 4.6900 0. 0. + 471 4.7000 0. 0. + 472 4.7100 0. 0. + 473 4.7200 0. 0. + 474 4.7300 0. 0. + 475 4.7400 0. 0. + 476 4.7500 0. 0. + 477 4.7600 0. 0. + 478 4.7700 0. 0. + 479 4.7800 0. 0. + 480 4.7900 0. 0. + 481 4.8000 0. 0. + 482 4.8100 0. 0. + 483 4.8200 0. 0. + 484 4.8300 0. 0. + 485 4.8400 0. 0. + 486 4.8500 0. 0. + 487 4.8600 0. 0. + 488 4.8700 0. 0. + 489 4.8800 0. 0. + 490 4.8900 0. 0. + 491 4.9000 0. 0. + 492 4.9100 0. 0. + 493 4.9200 0. 0. + 494 4.9300 0. 0. + 495 4.9400 0. 0. + 496 4.9500 0. 0. + 497 4.9600 0. 0. + 498 4.9700 0. 0. + 499 4.9800 0. 0. + 500 4.9900 0. 0. + 501 5.0000 0. 0. + 502 5.0100 0. 0. + 503 5.0200 0. 0. + 504 5.0300 0. 0. + 505 5.0400 0. 0. + 506 5.0500 0. 0. + 507 5.0600 0. 0. + 508 5.0700 0. 0. + 509 5.0800 0. 0. + 510 5.0900 0. 0. + 511 5.1000 0. 0. + 512 5.1100 0. 0. + 513 5.1200 0. 0. + 514 5.1300 0. 0. + 515 5.1400 0. 0. + 516 5.1500 0. 0. + 517 5.1600 0. 0. + 518 5.1700 0. 0. + 519 5.1800 0. 0. + 520 5.1900 0. 0. + 521 5.2000 0. 0. + 522 5.2100 0. 0. + 523 5.2200 0. 0. + 524 5.2300 0. 0. + 525 5.2400 0. 0. + 526 5.2500 0. 0. + 527 5.2600 0. 0. + 528 5.2700 0. 0. + 529 5.2800 0. 0. + 530 5.2900 0. 0. + 531 5.3000 0. 0. + 532 5.3100 0. 0. + 533 5.3200 0. 0. + 534 5.3300 0. 0. + 535 5.3400 0. 0. + 536 5.3500 0. 0. + 537 5.3600 0. 0. + 538 5.3700 0. 0. + 539 5.3800 0. 0. + 540 5.3900 0. 0. + 541 5.4000 0. 0. + 542 5.4100 0. 0. + 543 5.4200 0. 0. + 544 5.4300 0. 0. + 545 5.4400 0. 0. + 546 5.4500 0. 0. + 547 5.4600 0. 0. + 548 5.4700 0. 0. + 549 5.4800 0. 0. + 550 5.4900 0. 0. + 551 5.5000 0. 0. + 552 5.5100 0. 0. + 553 5.5200 0. 0. + 554 5.5300 0. 0. + 555 5.5400 0. 0. + 556 5.5500 0. 0. + 557 5.5600 0. 0. + 558 5.5700 0. 0. + 559 5.5800 0. 0. + 560 5.5900 0. 0. + 561 5.6000 0. 0. + 562 5.6100 0. 0. + 563 5.6200 0. 0. + 564 5.6300 0. 0. + 565 5.6400 0. 0. + 566 5.6500 0. 0. + 567 5.6600 0. 0. + 568 5.6700 0. 0. + 569 5.6800 0. 0. + 570 5.6900 0. 0. + 571 5.7000 0. 0. + 572 5.7100 0. 0. + 573 5.7200 0. 0. + 574 5.7300 0. 0. + 575 5.7400 0. 0. + 576 5.7500 0. 0. + 577 5.7600 0. 0. + 578 5.7700 0. 0. + 579 5.7800 0. 0. + 580 5.7900 0. 0. + 581 5.8000 0. 0. + 582 5.8100 0. 0. + 583 5.8200 0. 0. + 584 5.8300 0. 0. + 585 5.8400 0. 0. + 586 5.8500 0. 0. + 587 5.8600 0. 0. + 588 5.8700 0. 0. + 589 5.8800 0. 0. + 590 5.8900 0. 0. + 591 5.9000 0. 0. + 592 5.9100 0. 0. + 593 5.9200 0. 0. + 594 5.9300 0. 0. + 595 5.9400 0. 0. + 596 5.9500 0. 0. + 597 5.9600 0. 0. + 598 5.9700 0. 0. + 599 5.9800 0. 0. + 600 5.9900 0. 0. + 2 -2.9159785658699E+00 -4.7574726963570E-01 + 1 0.0000000000000E+00 -4.4872391479628E-10 9.6014946839550E-10 + 2 1.0000000000000E-02 1.0682717887143E-05 -2.2508883245372E-06 + 3 2.0000000000000E-02 8.5470324349640E-05 -1.8106420365262E-05 + 4 3.0000000000000E-02 2.8850934902043E-04 -6.1664894798847E-05 + 5 4.0000000000000E-02 6.8402372543789E-04 -1.4799837788900E-04 + 6 5.0000000000000E-02 1.3363389144656E-03 -2.9360598172708E-04 + 7 6.0000000000000E-02 2.3098888590982E-03 -5.1682751244006E-04 + 8 7.0000000000000E-02 3.6692005846669E-03 -8.3820542699521E-04 + 9 8.0000000000000E-02 5.4788517071846E-03 -1.2807839973802E-03 + 10 9.0000000000000E-02 7.8033966592136E-03 -1.8703357506983E-03 + 11 1.0000000000000E-01 1.0707258078248E-02 -2.6355066141221E-03 + 12 1.1000000000000E-01 1.4254580516384E-02 -3.6078727215827E-03 + 13 1.2000000000000E-01 1.8509044410200E-02 -4.8219035095550E-03 + 14 1.3000000000000E-01 2.3533639083049E-02 -6.3148275139877E-03 + 15 1.4000000000000E-01 2.9390394424398E-02 -8.1263991497761E-03 + 16 1.5000000000000E-01 3.6140071787705E-02 -1.0298566676615E-02 + 17 1.6000000000000E-01 4.3841815554186E-02 -1.2875043498086E-02 + 18 1.7000000000000E-01 5.2552767709534E-02 -1.5900786871904E-02 + 19 1.8000000000000E-01 6.2327648658168E-02 -1.9421389994648E-02 + 20 1.9000000000000E-01 7.3218308340415E-02 -2.3482395232850E-02 + 21 2.0000000000000E-01 8.5273252506636E-02 -2.8128537971474E-02 + 22 2.1000000000000E-01 9.8537149725299E-02 -3.3402932111847E-02 + 23 2.2000000000000E-01 1.1305032534601E-01 -3.9346209645917E-02 + 24 2.3000000000000E-01 1.2884824919162E-01 -4.5995627937066E-02 + 25 2.4000000000000E-01 1.4596102420559E-01 -5.3384159327851E-02 + 26 2.5000000000000E-01 1.6441288362207E-01 -6.1539578452525E-02 + 27 2.6000000000000E-01 1.8422170445049E-01 -7.0483563142115E-02 + 28 2.7000000000000E-01 2.0539854516705E-01 -8.0230825060527E-02 + 29 2.8000000000000E-01 2.2794721547990E-01 -9.0788286194397E-02 + 30 2.9000000000000E-01 2.5186388588100E-01 -1.0215431703419E-01 + 31 3.0000000000000E-01 2.7713674441562E-01 -1.1431805173012E-01 + 32 3.1000000000000E-01 3.0374570769383E-01 -1.2725879469015E-01 + 33 3.2000000000000E-01 3.3166219264028E-01 -1.4094553201726E-01 + 34 3.3000000000000E-01 3.6084895483655E-01 -1.5533655987490E-01 + 35 3.4000000000000E-01 3.9125999856193E-01 -1.7037924033839E-01 + 36 3.5000000000000E-01 4.2284056279454E-01 -1.8600989356100E-01 + 37 3.6000000000000E-01 4.5552718650548E-01 -2.0215383317774E-01 + 38 3.7000000000000E-01 4.8924785557946E-01 -2.1872554981862E-01 + 39 3.8000000000000E-01 5.2392223263775E-01 -2.3562904543471E-01 + 40 3.9000000000000E-01 5.5946196994130E-01 -2.5275831888871E-01 + 41 4.0000000000000E-01 5.9577110442784E-01 -2.6999800096087E-01 + 42 4.1000000000000E-01 6.3274653280433E-01 -2.8722413460625E-01 + 43 4.2000000000000E-01 6.7027856349201E-01 -3.0430509400699E-01 + 44 4.3000000000000E-01 7.0825154112311E-01 -3.2110263373006E-01 + 45 4.4000000000000E-01 7.4654453823189E-01 -3.3747305716063E-01 + 46 4.5000000000000E-01 7.8503210778600E-01 -3.5326849137111E-01 + 47 4.6000000000000E-01 8.2358508928167E-01 -3.6833825373666E-01 + 48 4.7000000000000E-01 8.6207146029299E-01 -3.8253029395112E-01 + 49 4.8000000000000E-01 9.0035722463604E-01 -3.9569269366181E-01 + 50 4.9000000000000E-01 9.3830732769326E-01 -4.0767520475107E-01 + 51 5.0000000000000E-01 9.7578658895445E-01 -4.1833080636958E-01 + 52 5.1000000000000E-01 1.0126606414760E+00 -4.2751726018844E-01 + 53 5.2000000000000E-01 1.0487968677457E+00 -4.3509864299751E-01 + 54 5.3000000000000E-01 1.0840653213739E+00 -4.4094683574517E-01 + 55 5.4000000000000E-01 1.1183396241103E+00 -4.4494294839501E-01 + 56 5.5000000000000E-01 1.1514978279193E+00 -4.4697866056623E-01 + 57 5.6000000000000E-01 1.1834232322180E+00 -4.4695745882341E-01 + 58 5.7000000000000E-01 1.2140051469073E+00 -4.4479575267651E-01 + 59 5.8000000000000E-01 1.2431395924779E+00 -4.4042385283029E-01 + 60 5.9000000000000E-01 1.2707299292624E+00 -4.3378679696454E-01 + 61 6.0000000000000E-01 1.2966874088059E+00 -4.2484501030924E-01 + 62 6.1000000000000E-01 1.3209316413387E+00 -4.1357479047603E-01 + 63 6.2000000000000E-01 1.3433909744367E+00 -3.9996860838767E-01 + 64 6.3000000000000E-01 1.3640027791340E+00 -3.8403521967792E-01 + 65 6.4000000000000E-01 1.3827136409918E+00 -3.6579958357827E-01 + 66 6.5000000000000E-01 1.3994794549105E+00 -3.4530258902843E-01 + 67 6.6000000000000E-01 1.4142654237775E+00 -3.2260059050257E-01 + 68 6.7000000000000E-01 1.4270459623555E+00 -2.9776475879429E-01 + 69 6.8000000000000E-01 1.4378045091142E+00 -2.7088025470740E-01 + 70 6.9000000000000E-01 1.4465332499719E+00 -2.4204523621684E-01 + 71 7.0000000000000E-01 1.4532327591292E+00 -2.1136971215420E-01 + 72 7.1000000000000E-01 1.4579115633157E+00 -1.7897425779603E-01 + 73 7.2000000000000E-01 1.4605856368297E+00 -1.4498860985540E-01 + 74 7.3000000000000E-01 1.4612778357006E+00 -1.0955016026275E-01 + 75 7.4000000000000E-01 1.4600172801377E+00 -7.2802369740434E-02 + 76 7.5000000000000E-01 1.4568386951303E+00 -3.4893123500723E-02 + 77 7.6000000000000E-01 1.4517817196239E+00 4.0269475958820E-03 + 78 7.7000000000000E-01 1.4448901951030E+00 4.3806156412207E-02 + 79 7.8000000000000E-01 1.4362114446591E+00 8.4293435103456E-02 + 80 7.9000000000000E-01 1.4257955537057E+00 1.2533997258568E-01 + 81 8.0000000000000E-01 1.4136946634194E+00 1.6680079000165E-01 + 82 8.1000000000000E-01 1.3999622877373E+00 2.0853623103770E-01 + 83 8.2000000000000E-01 1.3846526643242E+00 2.5041334505203E-01 + 84 8.3000000000000E-01 1.3678201493568E+00 2.9230714242255E-01 + 85 8.4000000000000E-01 1.3495186652421E+00 3.3410170329079E-01 + 86 8.5000000000000E-01 1.3298012095236E+00 3.7569112294668E-01 + 87 8.6000000000000E-01 1.3087194322345E+00 4.1698027943857E-01 + 88 8.7000000000000E-01 1.2863232878409E+00 4.5788541157325E-01 + 89 8.8000000000000E-01 1.2626607667077E+00 4.9833449825484E-01 + 90 8.9000000000000E-01 1.2377777097230E+00 5.3826743306201E-01 + 91 9.0000000000000E-01 1.2117177083555E+00 5.7763599103665E-01 + 92 9.1000000000000E-01 1.1845220910133E+00 6.1640358781063E-01 + 93 9.2000000000000E-01 1.1562299951464E+00 6.5454483438503E-01 + 94 9.3000000000000E-01 1.1268785230980E+00 6.9204489405024E-01 + 95 9.4000000000000E-01 1.0965029783009E+00 7.2889865104981E-01 + 96 9.5000000000000E-01 1.0651371770388E+00 7.6510970359853E-01 + 97 9.6000000000000E-01 1.0328138296826E+00 8.0068919671998E-01 + 98 9.7000000000000E-01 9.9956498407940E-01 8.3565451302663E-01 + 99 9.8000000000000E-01 9.6542252264209E-01 8.7002784198660E-01 + 100 9.9000000000000E-01 9.3041870367797E-01 9.0383465036315E-01 + 101 1.0000000000000E+00 8.9458673661607E-01 9.3710207834566E-01 + 102 1.0100000000000E+00 8.5796138006887E-01 9.6985728737814E-01 + 103 1.0200000000000E+00 8.2057955109895E-01 1.0021257868126E+00 + 104 1.0300000000000E+00 7.8248093366990E-01 1.0339297672435E+00 + 105 1.0400000000000E+00 7.4370857405021E-01 1.0652864687040E+00 + 106 1.0500000000000E+00 7.0430945091315E-01 1.0962066118140E+00 + 107 1.0600000000000E+00 6.6433500803951E-01 1.1266929194578E+00 + 108 1.0700000000000E+00 6.2384163788042E-01 1.1567387556417E+00 + 109 1.0800000000000E+00 5.8289110477564E-01 1.1863269068435E+00 + 110 1.0900000000000E+00 5.4155089733791E-01 1.2154285294316E+00 + 111 1.1000000000000E+00 4.9989450040305E-01 1.2440022846239E+00 + 112 1.1100000000000E+00 4.5800157799388E-01 1.2719936799956E+00 + 113 1.1200000000000E+00 4.1595805994147E-01 1.2993346337718E+00 + 114 1.1300000000000E+00 3.7385612613639E-01 1.3259432750744E+00 + 115 1.1400000000000E+00 3.3179408382199E-01 1.3517239899972E+00 + 116 1.1500000000000E+00 2.8987613488055E-01 1.3765677198767E+00 + 117 1.1600000000000E+00 2.4821203166977E-01 1.4003525144795E+00 + 118 1.1700000000000E+00 2.0691662162923E-01 1.4229443390750E+00 + 119 1.1800000000000E+00 1.6610928256344E-01 1.4441981305652E+00 + 120 1.1900000000000E+00 1.2591325219751E-01 1.4639590940552E+00 + 121 1.2000000000000E+00 8.6454857275386E-02 1.4820642275106E+00 + 122 1.2100000000000E+00 4.7862649088425E-02 1.4983440585495E+00 + 123 1.2200000000000E+00 1.0266453884876E-02 1.5126245739496E+00 + 124 1.2300000000000E+00 -2.6203651934293E-02 1.5247293192453E+00 + 125 1.2400000000000E+00 -6.1418430576078E-02 1.5344816428186E+00 + 126 1.2500000000000E+00 -9.5250623104683E-02 1.5417070562483E+00 + 127 1.2600000000000E+00 -1.2757612765828E-01 1.5462356803988E+00 + 128 1.2700000000000E+00 -1.5827520122349E-01 1.5479047448284E+00 + 129 1.2800000000000E+00 -1.8723366986382E-01 1.5465611066322E+00 + 130 1.2900000000000E+00 -2.1434413180044E-01 1.5420637538190E+00 + 131 1.3000000000000E+00 -2.3950713745398E-01 1.5342862577718E+00 + 132 1.3100000000000E+00 -2.6263233048618E-01 1.5231191392883E+00 + 133 1.3200000000000E+00 -2.8363953402645E-01 1.5084721131265E+00 + 134 1.3300000000000E+00 -3.0245976663900E-01 1.4902761769153E+00 + 135 1.3400000000000E+00 -3.1903617317472E-01 1.4684855117032E+00 + 136 1.3500000000000E+00 -3.3332485645399E-01 1.4430791633149E+00 + 137 1.3600000000000E+00 -3.4529559673153E-01 1.4140624760212E+00 + 138 1.3700000000000E+00 -3.5493244710069E-01 1.3814682528177E+00 + 139 1.3800000000000E+00 -3.6223419437208E-01 1.3453576197661E+00 + 140 1.3900000000000E+00 -3.6721467651105E-01 1.3058205753930E+00 + 141 1.4000000000000E+00 -3.6990294939913E-01 1.2629762099593E+00 + 142 1.4100000000000E+00 -3.7034329750797E-01 1.2169725835484E+00 + 143 1.4200000000000E+00 -3.6859508497753E-01 1.1679862562191E+00 + 144 1.4300000000000E+00 -3.6473244557915E-01 1.1162214679468E+00 + 145 1.4400000000000E+00 -3.5884381208238E-01 1.0619089706573E+00 + 146 1.4500000000000E+00 -3.5103128758999E-01 1.0053045192359E+00 + 147 1.4600000000000E+00 -3.4140986347007E-01 9.4668703300792E-01 + 148 1.4700000000000E+00 -3.3010649051906E-01 8.8635644365220E-01 + 149 1.4800000000000E+00 -3.1725901194828E-01 8.2463124985668E-01 + 150 1.4900000000000E+00 -3.0301496865087E-01 7.6184580315361E-01 + 151 1.5000000000000E+00 -2.8753028895810E-01 6.9834735323248E-01 + 152 1.5100000000000E+00 -2.7096787670350E-01 6.3449288456187E-01 + 153 1.5200000000000E+00 -2.5349611286260E-01 5.7064577931313E-01 + 154 1.5300000000000E+00 -2.3528728730319E-01 5.0717234432409E-01 + 155 1.5400000000000E+00 -2.1651597824153E-01 4.4443824211219E-01 + 156 1.5500000000000E+00 -1.9735739784541E-01 3.8280486773054E-01 + 157 1.5600000000000E+00 -1.7798572303807E-01 3.2262571451371E-01 + 158 1.5700000000000E+00 -1.5857243092754E-01 2.6424277246619E-01 + 159 1.5800000000000E+00 -1.3928465840809E-01 2.0798300318960E-01 + 160 1.5900000000000E+00 -1.2028360534946E-01 1.5415493481730E-01 + 161 1.6000000000000E+00 -1.0172300040562E-01 1.0304541942773E-01 + 162 1.6100000000000E+00 -8.3747647840742E-02 5.4916593849292E-02 + 163 1.6200000000000E+00 -6.6492072892564E-02 1.0003082663661E-02 + 164 1.6300000000000E+00 -5.0079282080133E-02 -3.1490520417598E-02 + 165 1.6400000000000E+00 -3.4619653534504E-02 -6.9391859741300E-02 + 166 1.6500000000000E+00 -2.0209970888541E-02 -1.0356268399419E-01 + 167 1.6600000000000E+00 -6.9326125422759E-03 -1.3390034608900E-01 + 168 1.6700000000000E+00 5.1450937684539E-03 -1.6033891552351E-01 + 169 1.6800000000000E+00 1.5971343200500E-02 -1.8284988674460E-01 + 170 1.6900000000000E+00 2.5510147072134E-02 -2.0144247196360E-01 + 171 1.7000000000000E+00 3.3741443644969E-02 -2.1616347197014E-01 + 172 1.7100000000000E+00 4.0661025180037E-02 -2.2709672371639E-01 + 173 1.7200000000000E+00 4.6280282345407E-02 -2.3436212872176E-01 + 174 1.7300000000000E+00 5.0625769366793E-02 -2.3811427161246E-01 + 175 1.7400000000000E+00 5.3738595594019E-02 -2.3854064329135E-01 + 176 1.7500000000000E+00 5.5673651377155E-02 -2.3585948826906E-01 + 177 1.7600000000000E+00 5.6498678268280E-02 -2.3031730049017E-01 + 178 1.7700000000000E+00 5.6293195574249E-02 -2.2218599652882E-01 + 179 1.7800000000000E+00 5.5147297143536E-02 -2.1175979921637E-01 + 180 1.7900000000000E+00 5.3160333953361E-02 -1.9935186855067E-01 + 181 1.8000000000000E+00 5.0439499600931E-02 -1.8529072027811E-01 + 182 1.8100000000000E+00 4.7098336948350E-02 -1.6991647482505E-01 + 183 1.8200000000000E+00 4.3255186881937E-02 -1.5357697754005E-01 + 184 1.8300000000000E+00 3.9031574875922E-02 -1.3662384938844E-01 + 185 1.8400000000000E+00 3.4550617260957E-02 -1.1940828713632E-01 + 186 1.8500000000000E+00 2.9935070408265E-02 -1.0227613402298E-01 + 187 1.8600000000000E+00 2.5303637614343E-02 -8.5561920316439E-02 + 188 1.8700000000000E+00 2.0770306591763E-02 -6.9586075877414E-02 + 189 1.8800000000000E+00 1.6449762334267E-02 -5.4656545024692E-02 + 190 1.8900000000000E+00 1.2449531002761E-02 -4.1059344616364E-02 + 191 1.9000000000000E+00 8.8686933437633E-03 -2.9055478478775E-02 + 192 1.9100000000000E+00 5.7967295264727E-03 -1.8878152158149E-02 + 193 1.9200000000000E+00 3.3137135277579E-03 -1.0734117043229E-02 + 194 1.9300000000000E+00 1.4781230253499E-03 -4.7654269484593E-03 + 195 1.9400000000000E+00 3.7424531802422E-04 -1.2013010593677E-03 + 196 1.9500000000000E+00 -3.6454342297712E-06 1.1643231976233E-05 + 197 1.9600000000000E+00 -6.6837132764144E-06 2.1330713101699E-05 + 198 1.9700 0. -0. + 199 1.9800 -0. 0. + 200 1.9900 -0. 0. + 201 2.0000 0. 0. + 202 2.0100 0. 0. + 203 2.0200 0. 0. + 204 2.0300 0. 0. + 205 2.0400 0. 0. + 206 2.0500 0. 0. + 207 2.0600 0. 0. + 208 2.0700 0. 0. + 209 2.0800 0. 0. + 210 2.0900 0. 0. + 211 2.1000 0. 0. + 212 2.1100 0. 0. + 213 2.1200 0. 0. + 214 2.1300 0. 0. + 215 2.1400 0. 0. + 216 2.1500 0. 0. + 217 2.1600 0. 0. + 218 2.1700 0. 0. + 219 2.1800 0. 0. + 220 2.1900 0. 0. + 221 2.2000 0. 0. + 222 2.2100 0. 0. + 223 2.2200 0. 0. + 224 2.2300 0. 0. + 225 2.2400 0. 0. + 226 2.2500 0. 0. + 227 2.2600 0. 0. + 228 2.2700 0. 0. + 229 2.2800 0. 0. + 230 2.2900 0. 0. + 231 2.3000 0. 0. + 232 2.3100 0. 0. + 233 2.3200 0. 0. + 234 2.3300 0. 0. + 235 2.3400 0. 0. + 236 2.3500 0. 0. + 237 2.3600 0. 0. + 238 2.3700 0. 0. + 239 2.3800 0. 0. + 240 2.3900 0. 0. + 241 2.4000 0. 0. + 242 2.4100 0. 0. + 243 2.4200 0. 0. + 244 2.4300 0. 0. + 245 2.4400 0. 0. + 246 2.4500 0. 0. + 247 2.4600 0. 0. + 248 2.4700 0. 0. + 249 2.4800 0. 0. + 250 2.4900 0. 0. + 251 2.5000 0. 0. + 252 2.5100 0. 0. + 253 2.5200 0. 0. + 254 2.5300 0. 0. + 255 2.5400 0. 0. + 256 2.5500 0. 0. + 257 2.5600 0. 0. + 258 2.5700 0. 0. + 259 2.5800 0. 0. + 260 2.5900 0. 0. + 261 2.6000 0. 0. + 262 2.6100 0. 0. + 263 2.6200 0. 0. + 264 2.6300 0. 0. + 265 2.6400 0. 0. + 266 2.6500 0. 0. + 267 2.6600 0. 0. + 268 2.6700 0. 0. + 269 2.6800 0. 0. + 270 2.6900 0. 0. + 271 2.7000 0. 0. + 272 2.7100 0. 0. + 273 2.7200 0. 0. + 274 2.7300 0. 0. + 275 2.7400 0. 0. + 276 2.7500 0. 0. + 277 2.7600 0. 0. + 278 2.7700 0. 0. + 279 2.7800 0. 0. + 280 2.7900 0. 0. + 281 2.8000 0. 0. + 282 2.8100 0. 0. + 283 2.8200 0. 0. + 284 2.8300 0. 0. + 285 2.8400 0. 0. + 286 2.8500 0. 0. + 287 2.8600 0. 0. + 288 2.8700 0. 0. + 289 2.8800 0. 0. + 290 2.8900 0. 0. + 291 2.9000 0. 0. + 292 2.9100 0. 0. + 293 2.9200 0. 0. + 294 2.9300 0. 0. + 295 2.9400 0. 0. + 296 2.9500 0. 0. + 297 2.9600 0. 0. + 298 2.9700 0. 0. + 299 2.9800 0. 0. + 300 2.9900 0. 0. + 301 3.0000 0. 0. + 302 3.0100 0. 0. + 303 3.0200 0. 0. + 304 3.0300 0. 0. + 305 3.0400 0. 0. + 306 3.0500 0. 0. + 307 3.0600 0. 0. + 308 3.0700 0. 0. + 309 3.0800 0. 0. + 310 3.0900 0. 0. + 311 3.1000 0. 0. + 312 3.1100 0. 0. + 313 3.1200 0. 0. + 314 3.1300 0. 0. + 315 3.1400 0. 0. + 316 3.1500 0. 0. + 317 3.1600 0. 0. + 318 3.1700 0. 0. + 319 3.1800 0. 0. + 320 3.1900 0. 0. + 321 3.2000 0. 0. + 322 3.2100 0. 0. + 323 3.2200 0. 0. + 324 3.2300 0. 0. + 325 3.2400 0. 0. + 326 3.2500 0. 0. + 327 3.2600 0. 0. + 328 3.2700 0. 0. + 329 3.2800 0. 0. + 330 3.2900 0. 0. + 331 3.3000 0. 0. + 332 3.3100 0. 0. + 333 3.3200 0. 0. + 334 3.3300 0. 0. + 335 3.3400 0. 0. + 336 3.3500 0. 0. + 337 3.3600 0. 0. + 338 3.3700 0. 0. + 339 3.3800 0. 0. + 340 3.3900 0. 0. + 341 3.4000 0. 0. + 342 3.4100 0. 0. + 343 3.4200 0. 0. + 344 3.4300 0. 0. + 345 3.4400 0. 0. + 346 3.4500 0. 0. + 347 3.4600 0. 0. + 348 3.4700 0. 0. + 349 3.4800 0. 0. + 350 3.4900 0. 0. + 351 3.5000 0. 0. + 352 3.5100 0. 0. + 353 3.5200 0. 0. + 354 3.5300 0. 0. + 355 3.5400 0. 0. + 356 3.5500 0. 0. + 357 3.5600 0. 0. + 358 3.5700 0. 0. + 359 3.5800 0. 0. + 360 3.5900 0. 0. + 361 3.6000 0. 0. + 362 3.6100 0. 0. + 363 3.6200 0. 0. + 364 3.6300 0. 0. + 365 3.6400 0. 0. + 366 3.6500 0. 0. + 367 3.6600 0. 0. + 368 3.6700 0. 0. + 369 3.6800 0. 0. + 370 3.6900 0. 0. + 371 3.7000 0. 0. + 372 3.7100 0. 0. + 373 3.7200 0. 0. + 374 3.7300 0. 0. + 375 3.7400 0. 0. + 376 3.7500 0. 0. + 377 3.7600 0. 0. + 378 3.7700 0. 0. + 379 3.7800 0. 0. + 380 3.7900 0. 0. + 381 3.8000 0. 0. + 382 3.8100 0. 0. + 383 3.8200 0. 0. + 384 3.8300 0. 0. + 385 3.8400 0. 0. + 386 3.8500 0. 0. + 387 3.8600 0. 0. + 388 3.8700 0. 0. + 389 3.8800 0. 0. + 390 3.8900 0. 0. + 391 3.9000 0. 0. + 392 3.9100 0. 0. + 393 3.9200 0. 0. + 394 3.9300 0. 0. + 395 3.9400 0. 0. + 396 3.9500 0. 0. + 397 3.9600 0. 0. + 398 3.9700 0. 0. + 399 3.9800 0. 0. + 400 3.9900 0. 0. + 401 4.0000 0. 0. + 402 4.0100 0. 0. + 403 4.0200 0. 0. + 404 4.0300 0. 0. + 405 4.0400 0. 0. + 406 4.0500 0. 0. + 407 4.0600 0. 0. + 408 4.0700 0. 0. + 409 4.0800 0. 0. + 410 4.0900 0. 0. + 411 4.1000 0. 0. + 412 4.1100 0. 0. + 413 4.1200 0. 0. + 414 4.1300 0. 0. + 415 4.1400 0. 0. + 416 4.1500 0. 0. + 417 4.1600 0. 0. + 418 4.1700 0. 0. + 419 4.1800 0. 0. + 420 4.1900 0. 0. + 421 4.2000 0. 0. + 422 4.2100 0. 0. + 423 4.2200 0. 0. + 424 4.2300 0. 0. + 425 4.2400 0. 0. + 426 4.2500 0. 0. + 427 4.2600 0. 0. + 428 4.2700 0. 0. + 429 4.2800 0. 0. + 430 4.2900 0. 0. + 431 4.3000 0. 0. + 432 4.3100 0. 0. + 433 4.3200 0. 0. + 434 4.3300 0. 0. + 435 4.3400 0. 0. + 436 4.3500 0. 0. + 437 4.3600 0. 0. + 438 4.3700 0. 0. + 439 4.3800 0. 0. + 440 4.3900 0. 0. + 441 4.4000 0. 0. + 442 4.4100 0. 0. + 443 4.4200 0. 0. + 444 4.4300 0. 0. + 445 4.4400 0. 0. + 446 4.4500 0. 0. + 447 4.4600 0. 0. + 448 4.4700 0. 0. + 449 4.4800 0. 0. + 450 4.4900 0. 0. + 451 4.5000 0. 0. + 452 4.5100 0. 0. + 453 4.5200 0. 0. + 454 4.5300 0. 0. + 455 4.5400 0. 0. + 456 4.5500 0. 0. + 457 4.5600 0. 0. + 458 4.5700 0. 0. + 459 4.5800 0. 0. + 460 4.5900 0. 0. + 461 4.6000 0. 0. + 462 4.6100 0. 0. + 463 4.6200 0. 0. + 464 4.6300 0. 0. + 465 4.6400 0. 0. + 466 4.6500 0. 0. + 467 4.6600 0. 0. + 468 4.6700 0. 0. + 469 4.6800 0. 0. + 470 4.6900 0. 0. + 471 4.7000 0. 0. + 472 4.7100 0. 0. + 473 4.7200 0. 0. + 474 4.7300 0. 0. + 475 4.7400 0. 0. + 476 4.7500 0. 0. + 477 4.7600 0. 0. + 478 4.7700 0. 0. + 479 4.7800 0. 0. + 480 4.7900 0. 0. + 481 4.8000 0. 0. + 482 4.8100 0. 0. + 483 4.8200 0. 0. + 484 4.8300 0. 0. + 485 4.8400 0. 0. + 486 4.8500 0. 0. + 487 4.8600 0. 0. + 488 4.8700 0. 0. + 489 4.8800 0. 0. + 490 4.8900 0. 0. + 491 4.9000 0. 0. + 492 4.9100 0. 0. + 493 4.9200 0. 0. + 494 4.9300 0. 0. + 495 4.9400 0. 0. + 496 4.9500 0. 0. + 497 4.9600 0. 0. + 498 4.9700 0. 0. + 499 4.9800 0. 0. + 500 4.9900 0. 0. + 501 5.0000 0. 0. + 502 5.0100 0. 0. + 503 5.0200 0. 0. + 504 5.0300 0. 0. + 505 5.0400 0. 0. + 506 5.0500 0. 0. + 507 5.0600 0. 0. + 508 5.0700 0. 0. + 509 5.0800 0. 0. + 510 5.0900 0. 0. + 511 5.1000 0. 0. + 512 5.1100 0. 0. + 513 5.1200 0. 0. + 514 5.1300 0. 0. + 515 5.1400 0. 0. + 516 5.1500 0. 0. + 517 5.1600 0. 0. + 518 5.1700 0. 0. + 519 5.1800 0. 0. + 520 5.1900 0. 0. + 521 5.2000 0. 0. + 522 5.2100 0. 0. + 523 5.2200 0. 0. + 524 5.2300 0. 0. + 525 5.2400 0. 0. + 526 5.2500 0. 0. + 527 5.2600 0. 0. + 528 5.2700 0. 0. + 529 5.2800 0. 0. + 530 5.2900 0. 0. + 531 5.3000 0. 0. + 532 5.3100 0. 0. + 533 5.3200 0. 0. + 534 5.3300 0. 0. + 535 5.3400 0. 0. + 536 5.3500 0. 0. + 537 5.3600 0. 0. + 538 5.3700 0. 0. + 539 5.3800 0. 0. + 540 5.3900 0. 0. + 541 5.4000 0. 0. + 542 5.4100 0. 0. + 543 5.4200 0. 0. + 544 5.4300 0. 0. + 545 5.4400 0. 0. + 546 5.4500 0. 0. + 547 5.4600 0. 0. + 548 5.4700 0. 0. + 549 5.4800 0. 0. + 550 5.4900 0. 0. + 551 5.5000 0. 0. + 552 5.5100 0. 0. + 553 5.5200 0. 0. + 554 5.5300 0. 0. + 555 5.5400 0. 0. + 556 5.5500 0. 0. + 557 5.5600 0. 0. + 558 5.5700 0. 0. + 559 5.5800 0. 0. + 560 5.5900 0. 0. + 561 5.6000 0. 0. + 562 5.6100 0. 0. + 563 5.6200 0. 0. + 564 5.6300 0. 0. + 565 5.6400 0. 0. + 566 5.6500 0. 0. + 567 5.6600 0. 0. + 568 5.6700 0. 0. + 569 5.6800 0. 0. + 570 5.6900 0. 0. + 571 5.7000 0. 0. + 572 5.7100 0. 0. + 573 5.7200 0. 0. + 574 5.7300 0. 0. + 575 5.7400 0. 0. + 576 5.7500 0. 0. + 577 5.7600 0. 0. + 578 5.7700 0. 0. + 579 5.7800 0. 0. + 580 5.7900 0. 0. + 581 5.8000 0. 0. + 582 5.8100 0. 0. + 583 5.8200 0. 0. + 584 5.8300 0. 0. + 585 5.8400 0. 0. + 586 5.8500 0. 0. + 587 5.8600 0. 0. + 588 5.8700 0. 0. + 589 5.8800 0. 0. + 590 5.8900 0. 0. + 591 5.9000 0. 0. + 592 5.9100 0. 0. + 593 5.9200 0. 0. + 594 5.9300 0. 0. + 595 5.9400 0. 0. + 596 5.9500 0. 0. + 597 5.9600 0. 0. + 598 5.9700 0. 0. + 599 5.9800 0. 0. + 600 5.9900 0. 0. + 4 + 1 0.0000000000000E+00 -2.7392696720782E+00 + 2 1.0000000000000E-02 -2.7392215082763E+00 + 3 2.0000000000000E-02 -2.7390768516102E+00 + 4 3.0000000000000E-02 -2.7388358333454E+00 + 5 4.0000000000000E-02 -2.7384985677445E+00 + 6 5.0000000000000E-02 -2.7380652140687E+00 + 7 6.0000000000000E-02 -2.7375359760041E+00 + 8 7.0000000000000E-02 -2.7369111008800E+00 + 9 8.0000000000000E-02 -2.7361908787147E+00 + 10 9.0000000000000E-02 -2.7353756411130E+00 + 11 1.0000000000000E-01 -2.7344657600146E+00 + 12 1.1000000000000E-01 -2.7334616463048E+00 + 13 1.2000000000000E-01 -2.7323637483000E+00 + 14 1.3000000000000E-01 -2.7311725501189E+00 + 15 1.4000000000000E-01 -2.7298885699537E+00 + 16 1.5000000000000E-01 -2.7285123582420E+00 + 17 1.6000000000000E-01 -2.7270444957643E+00 + 18 1.7000000000000E-01 -2.7254855916790E+00 + 19 1.8000000000000E-01 -2.7238362814954E+00 + 20 1.9000000000000E-01 -2.7220972250111E+00 + 21 2.0000000000000E-01 -2.7202691042068E+00 + 22 2.1000000000000E-01 -2.7183526211396E+00 + 23 2.2000000000000E-01 -2.7163484958079E+00 + 24 2.3000000000000E-01 -2.7142574640259E+00 + 25 2.4000000000000E-01 -2.7120802753135E+00 + 26 2.5000000000000E-01 -2.7098176907857E+00 + 27 2.6000000000000E-01 -2.7074704810876E+00 + 28 2.7000000000000E-01 -2.7050394243528E+00 + 29 2.8000000000000E-01 -2.7025253041926E+00 + 30 2.9000000000000E-01 -2.6999289077407E+00 + 31 3.0000000000000E-01 -2.6972510237380E+00 + 32 3.1000000000000E-01 -2.6944924406723E+00 + 33 3.2000000000000E-01 -2.6916539449686E+00 + 34 3.3000000000000E-01 -2.6887363192333E+00 + 35 3.4000000000000E-01 -2.6857403405683E+00 + 36 3.5000000000000E-01 -2.6826667789299E+00 + 37 3.6000000000000E-01 -2.6795163955609E+00 + 38 3.7000000000000E-01 -2.6762899414732E+00 + 39 3.8000000000000E-01 -2.6729881560004E+00 + 40 3.9000000000000E-01 -2.6696117654181E+00 + 41 4.0000000000000E-01 -2.6661614816019E+00 + 42 4.1000000000000E-01 -2.6626380007851E+00 + 43 4.2000000000000E-01 -2.6590420023580E+00 + 44 4.3000000000000E-01 -2.6553741477316E+00 + 45 4.4000000000000E-01 -2.6516350792775E+00 + 46 4.5000000000000E-01 -2.6478254193328E+00 + 47 4.6000000000000E-01 -2.6439457692683E+00 + 48 4.7000000000000E-01 -2.6399967086339E+00 + 49 4.8000000000000E-01 -2.6359787943761E+00 + 50 4.9000000000000E-01 -2.6318925601269E+00 + 51 5.0000000000000E-01 -2.6277385155786E+00 + 52 5.1000000000000E-01 -2.6235171459265E+00 + 53 5.2000000000000E-01 -2.6192289114155E+00 + 54 5.3000000000000E-01 -2.6148742469544E+00 + 55 5.4000000000000E-01 -2.6104535618319E+00 + 56 5.5000000000000E-01 -2.6059672395302E+00 + 57 5.6000000000000E-01 -2.6014156376233E+00 + 58 5.7000000000000E-01 -2.5967990877900E+00 + 59 5.8000000000000E-01 -2.5921178959213E+00 + 60 5.9000000000000E-01 -2.5873723423418E+00 + 61 6.0000000000000E-01 -2.5825626821384E+00 + 62 6.1000000000000E-01 -2.5776891455980E+00 + 63 6.2000000000000E-01 -2.5727519387619E+00 + 64 6.3000000000000E-01 -2.5677512440973E+00 + 65 6.4000000000000E-01 -2.5626872212827E+00 + 66 6.5000000000000E-01 -2.5575600081027E+00 + 67 6.6000000000000E-01 -2.5523697214700E+00 + 68 6.7000000000000E-01 -2.5471164585525E+00 + 69 6.8000000000000E-01 -2.5418002980204E+00 + 70 6.9000000000000E-01 -2.5364213013892E+00 + 71 7.0000000000000E-01 -2.5309795144799E+00 + 72 7.1000000000000E-01 -2.5254749689846E+00 + 73 7.2000000000000E-01 -2.5199076841129E+00 + 74 7.3000000000000E-01 -2.5142776683317E+00 + 75 7.4000000000000E-01 -2.5085849212046E+00 + 76 7.5000000000000E-01 -2.5028294352977E+00 + 77 7.6000000000000E-01 -2.4970111981380E+00 + 78 7.7000000000000E-01 -2.4911301942510E+00 + 79 7.8000000000000E-01 -2.4851864072580E+00 + 80 7.9000000000000E-01 -2.4791798219786E+00 + 81 8.0000000000000E-01 -2.4731104265866E+00 + 82 8.1000000000000E-01 -2.4669782147954E+00 + 83 8.2000000000000E-01 -2.4607831880195E+00 + 84 8.3000000000000E-01 -2.4545253575707E+00 + 85 8.4000000000000E-01 -2.4482047467971E+00 + 86 8.5000000000000E-01 -2.4418213932385E+00 + 87 8.6000000000000E-01 -2.4353753507197E+00 + 88 8.7000000000000E-01 -2.4288666914030E+00 + 89 8.8000000000000E-01 -2.4222955077720E+00 + 90 8.9000000000000E-01 -2.4156619145433E+00 + 91 9.0000000000000E-01 -2.4089660505312E+00 + 92 9.1000000000000E-01 -2.4022080803967E+00 + 93 9.2000000000000E-01 -2.3953881962075E+00 + 94 9.3000000000000E-01 -2.3885066191329E+00 + 95 9.4000000000000E-01 -2.3815636007013E+00 + 96 9.5000000000000E-01 -2.3745594241945E+00 + 97 9.6000000000000E-01 -2.3674944057656E+00 + 98 9.7000000000000E-01 -2.3603688954939E+00 + 99 9.8000000000000E-01 -2.3531832782298E+00 + 100 9.9000000000000E-01 -2.3459379743736E+00 + 101 1.0000000000000E+00 -2.3386334404307E+00 + 102 1.0100000000000E+00 -2.3312701694836E+00 + 103 1.0200000000000E+00 -2.3238486914660E+00 + 104 1.0300000000000E+00 -2.3163695733160E+00 + 105 1.0400000000000E+00 -2.3088334189652E+00 + 106 1.0500000000000E+00 -2.3012408692183E+00 + 107 1.0600000000000E+00 -2.2935926014450E+00 + 108 1.0700000000000E+00 -2.2858893291832E+00 + 109 1.0800000000000E+00 -2.2781318015886E+00 + 110 1.0900000000000E+00 -2.2703208027864E+00 + 111 1.1000000000000E+00 -2.2624571510801E+00 + 112 1.1100000000000E+00 -2.2545416981060E+00 + 113 1.1200000000000E+00 -2.2465753278420E+00 + 114 1.1300000000000E+00 -2.2385589555852E+00 + 115 1.1400000000000E+00 -2.2304935268293E+00 + 116 1.1500000000000E+00 -2.2223800160795E+00 + 117 1.1600000000000E+00 -2.2142194256645E+00 + 118 1.1700000000000E+00 -2.2060127844444E+00 + 119 1.1800000000000E+00 -2.1977611465812E+00 + 120 1.1900000000000E+00 -2.1894655902116E+00 + 121 1.2000000000000E+00 -2.1811272162064E+00 + 122 1.2100000000000E+00 -2.1727471468867E+00 + 123 1.2200000000000E+00 -2.1643265247828E+00 + 124 1.2300000000000E+00 -2.1558665114616E+00 + 125 1.2400000000000E+00 -2.1473682863420E+00 + 126 1.2500000000000E+00 -2.1388330456416E+00 + 127 1.2600000000000E+00 -2.1302620013227E+00 + 128 1.2700000000000E+00 -2.1216563801696E+00 + 129 1.2800000000000E+00 -2.1130174229145E+00 + 130 1.2900000000000E+00 -2.1043463834652E+00 + 131 1.3000000000000E+00 -2.0956445282327E+00 + 132 1.3100000000000E+00 -2.0869131355504E+00 + 133 1.3200000000000E+00 -2.0781534951886E+00 + 134 1.3300000000000E+00 -2.0693669079889E+00 + 135 1.3400000000000E+00 -2.0605546855949E+00 + 136 1.3500000000000E+00 -2.0517181502593E+00 + 137 1.3600000000000E+00 -2.0428586348117E+00 + 138 1.3700000000000E+00 -2.0339774826429E+00 + 139 1.3800000000000E+00 -2.0250760478601E+00 + 140 1.3900000000000E+00 -2.0161556954684E+00 + 141 1.4000000000000E+00 -2.0072178016613E+00 + 142 1.4100000000000E+00 -1.9982637541849E+00 + 143 1.4200000000000E+00 -1.9892949527564E+00 + 144 1.4300000000000E+00 -1.9803128095323E+00 + 145 1.4400000000000E+00 -1.9713187496517E+00 + 146 1.4500000000000E+00 -1.9623142117814E+00 + 147 1.4600000000000E+00 -1.9533006487064E+00 + 148 1.4700000000000E+00 -1.9442795279448E+00 + 149 1.4800000000000E+00 -1.9352523323372E+00 + 150 1.4900000000000E+00 -1.9262205606730E+00 + 151 1.5000000000000E+00 -1.9171857282677E+00 + 152 1.5100000000000E+00 -1.9081493675410E+00 + 153 1.5200000000000E+00 -1.8991130285386E+00 + 154 1.5300000000000E+00 -1.8900782794434E+00 + 155 1.5400000000000E+00 -1.8810467070023E+00 + 156 1.5500000000000E+00 -1.8720199169182E+00 + 157 1.5600000000000E+00 -1.8629995341791E+00 + 158 1.5700000000000E+00 -1.8539872032912E+00 + 159 1.5800000000000E+00 -1.8449845884704E+00 + 160 1.5900000000000E+00 -1.8359933737254E+00 + 161 1.6000000000000E+00 -1.8270152628724E+00 + 162 1.6100000000000E+00 -1.8180519794425E+00 + 163 1.6200000000000E+00 -1.8091052665206E+00 + 164 1.6300000000000E+00 -1.8001768864746E+00 + 165 1.6400000000000E+00 -1.7912686205786E+00 + 166 1.6500000000000E+00 -1.7823822685659E+00 + 167 1.6600000000000E+00 -1.7735196480544E+00 + 168 1.6700000000000E+00 -1.7646825938868E+00 + 169 1.6800000000000E+00 -1.7558729573566E+00 + 170 1.6900000000000E+00 -1.7470926053490E+00 + 171 1.7000000000000E+00 -1.7383434193649E+00 + 172 1.7100000000000E+00 -1.7296272944353E+00 + 173 1.7200000000000E+00 -1.7209461379579E+00 + 174 1.7300000000000E+00 -1.7123018684072E+00 + 175 1.7400000000000E+00 -1.7036964139401E+00 + 176 1.7500000000000E+00 -1.6951317109239E+00 + 177 1.7600000000000E+00 -1.6866097023351E+00 + 178 1.7700000000000E+00 -1.6781323360738E+00 + 179 1.7800000000000E+00 -1.6697015631729E+00 + 180 1.7900000000000E+00 -1.6613193359162E+00 + 181 1.8000000000000E+00 -1.6529876058918E+00 + 182 1.8100000000000E+00 -1.6447083218923E+00 + 183 1.8200000000000E+00 -1.6364834271738E+00 + 184 1.8300000000000E+00 -1.6283148603816E+00 + 185 1.8400000000000E+00 -1.6202045298086E+00 + 186 1.8500000000000E+00 -1.6121542447919E+00 + 187 1.8600000000000E+00 -1.6041656615430E+00 + 188 1.8700000000000E+00 -1.5962402808528E+00 + 189 1.8800000000000E+00 -1.5883794485976E+00 + 190 1.8900000000000E+00 -1.5805843494204E+00 + 191 1.9000000000000E+00 -1.5728560058728E+00 + 192 1.9100000000000E+00 -1.5651953391874E+00 + 193 1.9200000000000E+00 -1.5576031405110E+00 + 194 1.9300000000000E+00 -1.5500783944914E+00 + 195 1.9400000000000E+00 -1.5426169004064E+00 + 196 1.9500000000000E+00 -1.5352137799514E+00 + 197 1.9600000000000E+00 -1.5278672652558E+00 + 198 1.9700000000000E+00 -1.5205758106563E+00 + 199 1.9800000000000E+00 -1.5133380662266E+00 + 200 1.9900000000000E+00 -1.5061540435633E+00 + 201 2.0000000000000E+00 -1.4990236677885E+00 + 202 2.0100000000000E+00 -1.4919461982952E+00 + 203 2.0200000000000E+00 -1.4849213354008E+00 + 204 2.0300000000000E+00 -1.4779486183207E+00 + 205 2.0400000000000E+00 -1.4710275932847E+00 + 206 2.0500000000000E+00 -1.4641578020526E+00 + 207 2.0600000000000E+00 -1.4573387805689E+00 + 208 2.0700000000000E+00 -1.4505700646711E+00 + 209 2.0800000000000E+00 -1.4438511924657E+00 + 210 2.0900000000000E+00 -1.4371817067600E+00 + 211 2.1000000000000E+00 -1.4305611570724E+00 + 212 2.1100000000000E+00 -1.4239891012947E+00 + 213 2.1200000000000E+00 -1.4174651070373E+00 + 214 2.1300000000000E+00 -1.4109887526934E+00 + 215 2.1400000000000E+00 -1.4045596282553E+00 + 216 2.1500000000000E+00 -1.3981773359026E+00 + 217 2.1600000000000E+00 -1.3918414903981E+00 + 218 2.1700000000000E+00 -1.3855517193118E+00 + 219 2.1800000000000E+00 -1.3793076630944E+00 + 220 2.1900000000000E+00 -1.3731089750205E+00 + 221 2.2000000000000E+00 -1.3669553210221E+00 + 222 2.2100000000000E+00 -1.3608463794260E+00 + 223 2.2200000000000E+00 -1.3547818406103E+00 + 224 2.2300000000000E+00 -1.3487614065950E+00 + 225 2.2400000000000E+00 -1.3427847905756E+00 + 226 2.2500000000000E+00 -1.3368517164110E+00 + 227 2.2600000000000E+00 -1.3309619180764E+00 + 228 2.2700000000000E+00 -1.3251151390869E+00 + 229 2.2800000000000E+00 -1.3193111318998E+00 + 230 2.2900000000000E+00 -1.3135496573012E+00 + 231 2.3000000000000E+00 -1.3078304837842E+00 + 232 2.3100000000000E+00 -1.3021533869206E+00 + 233 2.3200000000000E+00 -1.2965181487319E+00 + 234 2.3300000000000E+00 -1.2909245570619E+00 + 235 2.3400000000000E+00 -1.2853724049561E+00 + 236 2.3500000000000E+00 -1.2798614900470E+00 + 237 2.3600000000000E+00 -1.2743916139510E+00 + 238 2.3700000000000E+00 -1.2689625816765E+00 + 239 2.3800000000000E+00 -1.2635742010459E+00 + 240 2.3900000000000E+00 -1.2582262821321E+00 + 241 2.4000000000000E+00 -1.2529186367120E+00 + 242 2.4100000000000E+00 -1.2476510777363E+00 + 243 2.4200000000000E+00 -1.2424234188178E+00 + 244 2.4300000000000E+00 -1.2372354737392E+00 + 245 2.4400000000000E+00 -1.2320870559789E+00 + 246 2.4500000000000E+00 -1.2269779782581E+00 + 247 2.4600000000000E+00 -1.2219080521082E+00 + 248 2.4700000000000E+00 -1.2168770874593E+00 + 249 2.4800000000000E+00 -1.2118848922500E+00 + 250 2.4900000000000E+00 -1.2069312720584E+00 + 251 2.5000000000000E+00 -1.2020160297568E+00 + 252 2.5100000000000E+00 -1.1971389651873E+00 + 253 2.5200000000000E+00 -1.1922998748602E+00 + 254 2.5300000000000E+00 -1.1874985516761E+00 + 255 2.5400000000000E+00 -1.1827347846701E+00 + 256 2.5500000000000E+00 -1.1780083587793E+00 + 257 2.5600000000000E+00 -1.1733190546339E+00 + 258 2.5700000000000E+00 -1.1686666483712E+00 + 259 2.5800000000000E+00 -1.1640509114734E+00 + 260 2.5900000000000E+00 -1.1594716106279E+00 + 261 2.6000000000000E+00 -1.1549285076122E+00 + 262 2.6100000000000E+00 -1.1504213592006E+00 + 263 2.6200000000000E+00 -1.1459499170948E+00 + 264 2.6300000000000E+00 -1.1415139278775E+00 + 265 2.6400000000000E+00 -1.1371131329881E+00 + 266 2.6500000000000E+00 -1.1327472687211E+00 + 267 2.6600000000000E+00 -1.1284160662466E+00 + 268 2.6700000000000E+00 -1.1241192516519E+00 + 269 2.6800000000000E+00 -1.1198565460052E+00 + 270 2.6900000000000E+00 -1.1156276654393E+00 + 271 2.7000000000000E+00 -1.1114323212554E+00 + 272 2.7100000000000E+00 -1.1072702200469E+00 + 273 2.7200000000000E+00 -1.1031410638414E+00 + 274 2.7300000000000E+00 -1.0990445502613E+00 + 275 2.7400000000000E+00 -1.0949803727018E+00 + 276 2.7500000000000E+00 -1.0909482205245E+00 + 277 2.7600000000000E+00 -1.0869477792676E+00 + 278 2.7700000000000E+00 -1.0829787308702E+00 + 279 2.7800000000000E+00 -1.0790407539110E+00 + 280 2.7900000000000E+00 -1.0751335238584E+00 + 281 2.8000000000000E+00 -1.0712567133333E+00 + 282 2.8100000000000E+00 -1.0674099923826E+00 + 283 2.8200000000000E+00 -1.0635930287616E+00 + 284 2.8300000000000E+00 -1.0598054882244E+00 + 285 2.8400000000000E+00 -1.0560470348224E+00 + 286 2.8500000000000E+00 -1.0523173312087E+00 + 287 2.8600000000000E+00 -1.0486160389468E+00 + 288 2.8700000000000E+00 -1.0449428188234E+00 + 289 2.8800000000000E+00 -1.0412973311637E+00 + 290 2.8900000000000E+00 -1.0376792361481E+00 + 291 2.9000000000000E+00 -1.0340881941293E+00 + 292 2.9100000000000E+00 -1.0305238659480E+00 + 293 2.9200000000000E+00 -1.0269859132470E+00 + 294 2.9300000000000E+00 -1.0234739987826E+00 + 295 2.9400000000000E+00 -1.0199877867311E+00 + 296 2.9500000000000E+00 -1.0165269429903E+00 + 297 2.9600000000000E+00 -1.0130911354756E+00 + 298 2.9700000000000E+00 -1.0096800344086E+00 + 299 2.9800000000000E+00 -1.0062933125969E+00 + 300 2.9900000000000E+00 -1.0029306457071E+00 + 301 3.0000000000000E+00 -9.9959171252634E-01 + 302 3.0100000000000E+00 -9.9627619521478E-01 + 303 3.0200000000000E+00 -9.9298377954643E-01 + 304 3.0300000000000E+00 -9.8971415513869E-01 + 305 3.0400000000000E+00 -9.8646701566985E-01 + 306 3.0500000000000E+00 -9.8324205908380E-01 + 307 3.0600000000000E+00 -9.8003898778169E-01 + 308 3.0700000000000E+00 -9.7685750880018E-01 + 309 3.0800000000000E+00 -9.7369733397583E-01 + 310 3.0900000000000E+00 -9.7055818009581E-01 + 311 3.1000000000000E+00 -9.6743976903398E-01 + 312 3.1100000000000E+00 -9.6434182787269E-01 + 313 3.1200000000000E+00 -9.6126408901037E-01 + 314 3.1300000000000E+00 -9.5820629025478E-01 + 315 3.1400000000000E+00 -9.5516817490141E-01 + 316 3.1500000000000E+00 -9.5214949179765E-01 + 317 3.1600000000000E+00 -9.4914999539334E-01 + 318 3.1700000000000E+00 -9.4616944577760E-01 + 319 3.1800000000000E+00 -9.4320760869717E-01 + 320 3.1900000000000E+00 -9.4026425556509E-01 + 321 3.2000000000000E+00 -9.3733916347478E-01 + 322 3.2100000000000E+00 -9.3443211517651E-01 + 323 3.2200000000000E+00 -9.3154289900027E-01 + 324 3.2300000000000E+00 -9.2867130883439E-01 + 325 3.2400000000000E+00 -9.2581714414478E-01 + 326 3.2500000000000E+00 -9.2298020988018E-01 + 327 3.2600000000000E+00 -9.2016031633082E-01 + 328 3.2700000000000E+00 -9.1735727907065E-01 + 329 3.2800000000000E+00 -9.1457091889968E-01 + 330 3.2900000000000E+00 -9.1180106172571E-01 + 331 3.3000000000000E+00 -9.0904753844164E-01 + 332 3.3100000000000E+00 -9.0631018481175E-01 + 333 3.3200000000000E+00 -9.0358884134703E-01 + 334 3.3300000000000E+00 -9.0088335317121E-01 + 335 3.3400000000000E+00 -8.9819356988200E-01 + 336 3.3500000000000E+00 -8.9551934540733E-01 + 337 3.3600000000000E+00 -8.9286053785672E-01 + 338 3.3700000000000E+00 -8.9021700936879E-01 + 339 3.3800000000000E+00 -8.8758862595533E-01 + 340 3.3900000000000E+00 -8.8497525734261E-01 + 341 3.4000000000000E+00 -8.8237677681034E-01 + 342 3.4100000000000E+00 -8.7979306102931E-01 + 343 3.4200000000000E+00 -8.7722398989801E-01 + 344 3.4300000000000E+00 -8.7466944637868E-01 + 345 3.4400000000000E+00 -8.7212931633355E-01 + 346 3.4500000000000E+00 -8.6960348836191E-01 + 347 3.4600000000000E+00 -8.6709185363832E-01 + 348 3.4700000000000E+00 -8.6459430575260E-01 + 349 3.4800000000000E+00 -8.6211074055181E-01 + 350 3.4900000000000E+00 -8.5964105598529E-01 + 351 3.5000000000000E+00 -8.5718515195256E-01 + 352 3.5100000000000E+00 -8.5474293015498E-01 + 353 3.5200000000000E+00 -8.5231429395122E-01 + 354 3.5300000000000E+00 -8.4989914821718E-01 + 355 3.5400000000000E+00 -8.4749739921054E-01 + 356 3.5500000000000E+00 -8.4510895444038E-01 + 357 3.5600000000000E+00 -8.4273372254212E-01 + 358 3.5700000000000E+00 -8.4037161315801E-01 + 359 3.5800000000000E+00 -8.3802253682354E-01 + 360 3.5900000000000E+00 -8.3568640485969E-01 + 361 3.6000000000000E+00 -8.3336312927172E-01 + 362 3.6100000000000E+00 -8.3105262265391E-01 + 363 3.6200000000000E+00 -8.2875479810132E-01 + 364 3.6300000000000E+00 -8.2646956912769E-01 + 365 3.6400000000000E+00 -8.2419684959032E-01 + 366 3.6500000000000E+00 -8.2193655362146E-01 + 367 3.6600000000000E+00 -8.1968859556651E-01 + 368 3.6700000000000E+00 -8.1745288992889E-01 + 369 3.6800000000000E+00 -8.1522935132148E-01 + 370 3.6900000000000E+00 -8.1301789442483E-01 + 371 3.7000000000000E+00 -8.1081843395154E-01 + 372 3.7100000000000E+00 -8.0863088461730E-01 + 373 3.7200000000000E+00 -8.0645516111781E-01 + 374 3.7300000000000E+00 -8.0429117811201E-01 + 375 3.7400000000000E+00 -8.0213885021080E-01 + 376 3.7500000000000E+00 -7.9999809197169E-01 + 377 3.7600000000000E+00 -7.9786881789860E-01 + 378 3.7700000000000E+00 -7.9575094244686E-01 + 379 3.7800000000000E+00 -7.9364438003298E-01 + 380 3.7900000000000E+00 -7.9154904504897E-01 + 381 3.8000000000000E+00 -7.8946485188102E-01 + 382 3.8100000000000E+00 -7.8739171493197E-01 + 383 3.8200000000000E+00 -7.8532954864754E-01 + 384 3.8300000000000E+00 -7.8327826754575E-01 + 385 3.8400000000000E+00 -7.8123778624929E-01 + 386 3.8500000000000E+00 -7.7920801952063E-01 + 387 3.8600000000000E+00 -7.7718888229928E-01 + 388 3.8700000000000E+00 -7.7518028974105E-01 + 389 3.8800000000000E+00 -7.7318215725890E-01 + 390 3.8900000000000E+00 -7.7119440056505E-01 + 391 3.9000000000000E+00 -7.6921693571407E-01 + 392 3.9100000000000E+00 -7.6724967914646E-01 + 393 3.9200000000000E+00 -7.6529254773266E-01 + 394 3.9300000000000E+00 -7.6334545881692E-01 + 395 3.9400000000000E+00 -7.6140833026093E-01 + 396 3.9500000000000E+00 -7.5948108048687E-01 + 397 3.9600000000000E+00 -7.5756362851946E-01 + 398 3.9700000000000E+00 -7.5565589402712E-01 + 399 3.9800000000000E+00 -7.5375779736145E-01 + 400 3.9900000000000E+00 -7.5186925959541E-01 + 401 4.0000000000000E+00 -7.4999020255949E-01 + 402 4.0100000000000E+00 -7.4812054887597E-01 + 403 4.0200000000000E+00 -7.4626022199115E-01 + 404 4.0300000000000E+00 -7.4440914620490E-01 + 405 4.0400000000000E+00 -7.4256724669826E-01 + 406 4.0500000000000E+00 -7.4073444955798E-01 + 407 4.0600000000000E+00 -7.3891068179876E-01 + 408 4.0700000000000E+00 -7.3709587138264E-01 + 409 4.0800000000000E+00 -7.3528994723541E-01 + 410 4.0900000000000E+00 -7.3349283926065E-01 + 411 4.1000000000000E+00 -7.3170447835033E-01 + 412 4.1100000000000E+00 -7.2992479639306E-01 + 413 4.1200000000000E+00 -7.2815372627921E-01 + 414 4.1300000000000E+00 -7.2639120190322E-01 + 415 4.1400000000000E+00 -7.2463715816354E-01 + 416 4.1500000000000E+00 -7.2289153095920E-01 + 417 4.1600000000000E+00 -7.2115425718404E-01 + 418 4.1700000000000E+00 -7.1942527471858E-01 + 419 4.1800000000000E+00 -7.1770452241953E-01 + 420 4.1900000000000E+00 -7.1599194010733E-01 + 421 4.2000000000000E+00 -7.1428746855019E-01 + 422 4.2100000000000E+00 -7.1259104944647E-01 + 423 4.2200000000000E+00 -7.1090262540564E-01 + 424 4.2300000000000E+00 -7.0922213992759E-01 + 425 4.2400000000000E+00 -7.0754953738037E-01 + 426 4.2500000000000E+00 -7.0588476297565E-01 + 427 4.2600000000000E+00 -7.0422776274322E-01 + 428 4.2700000000000E+00 -7.0257848350450E-01 + 429 4.2800000000000E+00 -7.0093687284496E-01 + 430 4.2900000000000E+00 -6.9930287908582E-01 + 431 4.3000000000000E+00 -6.9767645125496E-01 + 432 4.3100000000000E+00 -6.9605753905740E-01 + 433 4.3200000000000E+00 -6.9444609284538E-01 + 434 4.3300000000000E+00 -6.9284206358849E-01 + 435 4.3400000000000E+00 -6.9124540284342E-01 + 436 4.3500000000000E+00 -6.8965606272425E-01 + 437 4.3600000000000E+00 -6.8807399587271E-01 + 438 4.3700000000000E+00 -6.8649915542902E-01 + 439 4.3800000000000E+00 -6.8493149500333E-01 + 440 4.3900000000000E+00 -6.8337096864764E-01 + 441 4.4000000000000E+00 -6.8181753082872E-01 + 442 4.4100000000000E+00 -6.8027113640195E-01 + 443 4.4200000000000E+00 -6.7873174058593E-01 + 444 4.4300000000000E+00 -6.7719929893858E-01 + 445 4.4400000000000E+00 -6.7567376733412E-01 + 446 4.4500000000000E+00 -6.7415510194144E-01 + 447 4.4600000000000E+00 -6.7264325920395E-01 + 448 4.4700000000000E+00 -6.7113819582051E-01 + 449 4.4800000000000E+00 -6.6963986872814E-01 + 450 4.4900000000000E+00 -6.6814823508609E-01 + 451 4.5000000000000E+00 -6.6666325226126E-01 + 452 4.5100000000000E+00 -6.6518487781552E-01 + 453 4.5200000000000E+00 -6.6371306949426E-01 + 454 4.5300000000000E+00 -6.6224778521659E-01 + 455 4.5400000000000E+00 -6.6078898306729E-01 + 456 4.5500000000000E+00 -6.5933662128985E-01 + 457 4.5600000000000E+00 -6.5789065828148E-01 + 458 4.5700000000000E+00 -6.5645105258944E-01 + 459 4.5800000000000E+00 -6.5501776290853E-01 + 460 4.5900000000000E+00 -6.5359074808053E-01 + 461 4.6000000000000E+00 -6.5216996709450E-01 + 462 4.6100000000000E+00 -6.5075537908853E-01 + 463 4.6200000000000E+00 -6.4934694335288E-01 + 464 4.6300000000000E+00 -6.4794461933400E-01 + 465 4.6400000000000E+00 -6.4654836663979E-01 + 466 4.6500000000000E+00 -6.4515814504589E-01 + 467 4.6600000000000E+00 -6.4377391450273E-01 + 468 4.6700000000000E+00 -6.4239563514361E-01 + 469 4.6800000000000E+00 -6.4102326729343E-01 + 470 4.6900000000000E+00 -6.3965677147801E-01 + 471 4.7000000000000E+00 -6.3829610843415E-01 + 472 4.7100000000000E+00 -6.3694123912003E-01 + 473 4.7200000000000E+00 -6.3559212472604E-01 + 474 4.7300000000000E+00 -6.3424872668589E-01 + 475 4.7400000000000E+00 -6.3291100668792E-01 + 476 4.7500000000000E+00 -6.3157892668660E-01 + 477 4.7600000000000E+00 -6.3025244891382E-01 + 478 4.7700000000000E+00 -6.2893153589043E-01 + 479 4.7800000000000E+00 -6.2761615043734E-01 + 480 4.7900000000000E+00 -6.2630625568650E-01 + 481 4.8000000000000E+00 -6.2500181509166E-01 + 482 4.8100000000000E+00 -6.2370279243859E-01 + 483 4.8200000000000E+00 -6.2240915185482E-01 + 484 4.8300000000000E+00 -6.2112085781907E-01 + 485 4.8400000000000E+00 -6.1983787516985E-01 + 486 4.8500000000000E+00 -6.1856016911342E-01 + 487 4.8600000000000E+00 -6.1728770523141E-01 + 488 4.8700000000000E+00 -6.1602044948715E-01 + 489 4.8800000000000E+00 -6.1475836823152E-01 + 490 4.8900000000000E+00 -6.1350142820814E-01 + 491 4.9000000000000E+00 -6.1224959655726E-01 + 492 4.9100000000000E+00 -6.1100284081904E-01 + 493 4.9200000000000E+00 -6.0976112893613E-01 + 494 4.9300000000000E+00 -6.0852442925484E-01 + 495 4.9400000000000E+00 -6.0729271052573E-01 + 496 4.9500000000000E+00 -6.0606594190339E-01 + 497 4.9600000000000E+00 -6.0484409294492E-01 + 498 4.9700000000000E+00 -6.0362713360775E-01 + 499 4.9800000000000E+00 -6.0241503424667E-01 + 500 4.9900000000000E+00 -6.0120776560965E-01 + 501 5.0000000000000E+00 -6.0000529883309E-01 + 502 5.0100000000000E+00 -5.9880760543625E-01 + 503 5.0200000000000E+00 -5.9761465731463E-01 + 504 5.0300000000000E+00 -5.9642642673287E-01 + 505 5.0400000000000E+00 -5.9524288631693E-01 + 506 5.0500000000000E+00 -5.9406400904534E-01 + 507 5.0600000000000E+00 -5.9288976824010E-01 + 508 5.0700000000000E+00 -5.9172013755699E-01 + 509 5.0800000000000E+00 -5.9055509097514E-01 + 510 5.0900000000000E+00 -5.8939460278640E-01 + 511 5.1000000000000E+00 -5.8823864758417E-01 + 512 5.1100000000000E+00 -5.8708720025193E-01 + 513 5.1200000000000E+00 -5.8594023595138E-01 + 514 5.1300000000000E+00 -5.8479773011052E-01 + 515 5.1400000000000E+00 -5.8365965841143E-01 + 516 5.1500000000000E+00 -5.8252599677797E-01 + 517 5.1600000000000E+00 -5.8139672136343E-01 + 518 5.1700000000000E+00 -5.8027180853819E-01 + 519 5.1800000000000E+00 -5.7915123487751E-01 + 520 5.1900000000000E+00 -5.7803497714924E-01 + 521 5.2000000000000E+00 -5.7692301230198E-01 + 522 5.2100000000000E+00 -5.7581531745331E-01 + 523 5.2200000000000E+00 -5.7471186987819E-01 + 524 5.2300000000000E+00 -5.7361264699798E-01 + 525 5.2400000000000E+00 -5.7251762636965E-01 + 526 5.2500000000000E+00 -5.7142678567527E-01 + 527 5.2600000000000E+00 -5.7034010271228E-01 + 528 5.2700000000000E+00 -5.6925755538413E-01 + 529 5.2800000000000E+00 -5.6817912169119E-01 + 530 5.2900000000000E+00 -5.6710477972264E-01 + 531 5.3000000000000E+00 -5.6603450769755E-01 + 532 5.3100000000000E+00 -5.6496828381550E-01 + 533 5.3200000000000E+00 -5.6390608629628E-01 + 534 5.3300000000000E+00 -5.6284789300507E-01 + 535 5.3400000000000E+00 -5.6179368248202E-01 + 536 5.3500000000000E+00 -5.6074343505167E-01 + 537 5.3600000000000E+00 -5.5969712944247E-01 + 538 5.3700000000000E+00 -5.5865474321284E-01 + 539 5.3800000000000E+00 -5.5761625301557E-01 + 540 5.3900000000000E+00 -5.5658163468224E-01 + 541 5.4000000000000E+00 -5.5555089392050E-01 + 542 5.4100000000000E+00 -5.5452395943853E-01 + 543 5.4200000000000E+00 -5.5350080313175E-01 + 544 5.4300000000000E+00 -5.5248134013012E-01 + 545 5.4400000000000E+00 -5.5146573921212E-01 + 546 5.4500000000000E+00 -5.5045418308968E-01 + 547 5.4600000000000E+00 -5.4944687023909E-01 + 548 5.4700000000000E+00 -5.4844370752474E-01 + 549 5.4800000000000E+00 -5.4744425961923E-01 + 550 5.4900000000000E+00 -5.4644815372931E-01 + 551 5.5000000000000E+00 -5.4545503046859E-01 + 552 5.5100000000000E+00 -5.4446513801899E-01 + 553 5.5200000000000E+00 -5.4347861835718E-01 + 554 5.5300000000000E+00 -5.4249576056366E-01 + 555 5.5400000000000E+00 -5.4151649835681E-01 + 556 5.5500000000000E+00 -5.4054080508591E-01 + 557 5.5600000000000E+00 -5.3956861805896E-01 + 558 5.5700000000000E+00 -5.3859991077764E-01 + 559 5.5800000000000E+00 -5.3763467829585E-01 + 560 5.5900000000000E+00 -5.3667289962066E-01 + 561 5.6000000000000E+00 -5.3571455509590E-01 + 562 5.6100000000000E+00 -5.3475962530155E-01 + 563 5.6200000000000E+00 -5.3380809255937E-01 + 564 5.6300000000000E+00 -5.3285994139474E-01 + 565 5.6400000000000E+00 -5.3191515276373E-01 + 566 5.6500000000000E+00 -5.3097370863533E-01 + 567 5.6600000000000E+00 -5.3003559116270E-01 + 568 5.6700000000000E+00 -5.2910078271200E-01 + 569 5.6800000000000E+00 -5.2816926585904E-01 + 570 5.6900000000000E+00 -5.2724102324858E-01 + 571 5.7000000000000E+00 -5.2631603764719E-01 + 572 5.7100000000000E+00 -5.2539429194215E-01 + 573 5.7200000000000E+00 -5.2447576914044E-01 + 574 5.7300000000000E+00 -5.2356045236767E-01 + 575 5.7400000000000E+00 -5.2264832486706E-01 + 576 5.7500000000000E+00 -5.2173936999839E-01 + 577 5.7600000000000E+00 -5.2083357123701E-01 + 578 5.7700000000000E+00 -5.1993091217284E-01 + 579 5.7800000000000E+00 -5.1903137650938E-01 + 580 5.7900000000000E+00 -5.1813494806270E-01 + 581 5.8000000000000E+00 -5.1724161076053E-01 + 582 5.8100000000000E+00 -5.1635134864122E-01 + 583 5.8200000000000E+00 -5.1546414585287E-01 + 584 5.8300000000000E+00 -5.1457998665233E-01 + 585 5.8400000000000E+00 -5.1369885540430E-01 + 586 5.8500000000000E+00 -5.1282073658037E-01 + 587 5.8600000000000E+00 -5.1194561475815E-01 + 588 5.8700000000000E+00 -5.1107347462036E-01 + 589 5.8800000000000E+00 -5.1020430095392E-01 + 590 5.8900000000000E+00 -5.0933807864908E-01 + 591 5.9000000000000E+00 -5.0847479269853E-01 + 592 5.9100000000000E+00 -5.0761442819654E-01 + 593 5.9200000000000E+00 -5.0675697033810E-01 + 594 5.9300000000000E+00 -5.0590240441809E-01 + 595 5.9400000000000E+00 -5.0505071583041E-01 + 596 5.9500000000000E+00 -5.0420189006715E-01 + 597 5.9600000000000E+00 -5.0335591271779E-01 + 598 5.9700000000000E+00 -5.0251276946837E-01 + 599 5.9800000000000E+00 -5.0167244610069E-01 + 600 5.9900000000000E+00 -5.0083492849148E-01 + 1 0.0000000000000E+00 1.7279395960699E+00 -2.8544944186137E-12 -3.2818961903209E+00 4.8721007228636E-09 1.7511699882688E+01 + 2 1.0000000000000E-02 1.7277755085569E+00 -3.2816043408479E-02 -3.2810206661771E+00 1.7509264726253E-01 1.7504391709746E+01 + 3 2.0000000000000E-02 1.7272833335637E+00 -6.5614578770270E-02 -3.2783948246224E+00 3.5003912808222E-01 1.7482470752039E+01 + 4 3.0000000000000E-02 1.7264633336563E+00 -9.8378112654101E-02 -3.2740208575596E+00 5.2469343636479E-01 1.7445962547257E+01 + 5 4.0000000000000E-02 1.7253159462011E+00 -1.3108918084313E-01 -3.2679024154750E+00 6.9890988671178E-01 1.7394907182277E+01 + 6 5.0000000000000E-02 1.7238417829997E+00 -1.6373036290264E-01 -3.2600446034375E+00 8.7254327476546E-01 1.7329360778298E+01 + 7 6.0000000000000E-02 1.7220416297787E+00 -1.9628429669857E-01 -3.2504539754862E+00 1.0454490375499E+00 1.7249395490412E+01 + 8 7.0000000000000E-02 1.7199164455342E+00 -2.2873369285270E-01 -3.2391385274152E+00 1.2174834138074E+00 1.7155099507047E+01 + 9 8.0000000000000E-02 1.7174673617326E+00 -2.6106134911744E-01 -3.2261076879614E+00 1.3885035994561E+00 1.7046578534734E+01 + 10 9.0000000000000E-02 1.7146956813672E+00 -2.9325016465516E-01 -3.2113723085159E+00 1.5583679000355E+00 1.6923941467602E+01 + 11 1.0000000000000E-01 1.7116028778738E+00 -3.2528315420610E-01 -3.1949446511539E+00 1.7269358913963E+00 1.6787337233507E+01 + 12 1.1000000000000E-01 1.7081905939044E+00 -3.5714346212935E-01 -3.1768383752049E+00 1.8940685761918E+00 1.6636908220664E+01 + 13 1.2000000000000E-01 1.7044606399612E+00 -3.8881437630184E-01 -3.1570685222802E+00 2.0596285218338E+00 1.6472818769762E+01 + 14 1.3000000000000E-01 1.7004149928927E+00 -4.2027934185997E-01 -3.1356514997952E+00 2.2234800218683E+00 1.6295250445783E+01 + 15 1.4000000000000E-01 1.6960557942533E+00 -4.5152197476912E-01 -3.1126050630123E+00 2.3854892383693E+00 1.6104396271646E+01 + 16 1.5000000000000E-01 1.6913853485275E+00 -4.8252607520624E-01 -3.0879482956304E+00 2.5455243462616E+00 1.5900464125300E+01 + 17 1.6000000000000E-01 1.6864061212222E+00 -5.1327564074121E-01 -3.0617015889424E+00 2.7034556748487E+00 1.5683678271318E+01 + 18 1.7000000000000E-01 1.6811207368274E+00 -5.4375487930266E-01 -3.0338866195867E+00 2.8591558485407E+00 1.5454273855205E+01 + 19 1.8000000000000E-01 1.6755319766489E+00 -5.7394822191450E-01 -3.0045263259302E+00 3.0124999201775E+00 1.5212500663901E+01 + 20 1.9000000000000E-01 1.6696427765145E+00 -6.0384033518952E-01 -2.9736448831054E+00 3.1633655051998E+00 1.4958621318761E+01 + 21 2.0000000000000E-01 1.6634562243569E+00 -6.3341613356669E-01 -2.9412676767408E+00 3.3116329103103E+00 1.4692911643111E+01 + 22 2.1000000000000E-01 1.6569755576755E+00 -6.6266079127954E-01 -2.9074212754135E+00 3.4571852595225E+00 1.4415659163687E+01 + 23 2.2000000000000E-01 1.6502041608793E+00 -6.9155975404264E-01 -2.8721334018672E+00 3.5999086157797E+00 1.4127163916154E+01 + 24 2.3000000000000E-01 1.6431455625152E+00 -7.2009875044444E-01 -2.8354329030273E+00 3.7396920990542E+00 1.3827737408366E+01 + 25 2.4000000000000E-01 1.6358034323836E+00 -7.4826380303420E-01 -2.7973497188556E+00 3.8764280007586E+00 1.3517702277403E+01 + 26 2.5000000000000E-01 1.6281815785446E+00 -7.7604123909205E-01 -2.7579148500858E+00 4.0100118931118E+00 1.3197391992817E+01 + 27 2.6000000000000E-01 1.6202839442182E+00 -8.0341770107078E-01 -2.7171603248804E+00 4.1403427353750E+00 1.2867150372172E+01 + 28 2.7000000000000E-01 1.6121146045816E+00 -8.3038015669916E-01 -2.6751191644536E+00 4.2673229744841E+00 1.2527331138024E+01 + 29 2.8000000000000E-01 1.6036777634678E+00 -8.5691590873639E-01 -2.6318253477047E+00 4.3908586420356E+00 1.2178297364083E+01 + 30 2.9000000000000E-01 1.5949777499675E+00 -8.8301260436818E-01 -2.5873137749091E+00 4.5108594462284E+00 1.1820421195941E+01 + 31 3.0000000000000E-01 1.5860190149399E+00 -9.0865824423522E-01 -2.5416202305121E+00 4.6272388589839E+00 1.1454083180239E+01 + 32 3.1000000000000E-01 1.5768061274340E+00 -9.3384119108526E-01 -2.4947813450764E+00 4.7399141983450E+00 1.1079671910534E+01 + 33 3.2000000000000E-01 1.5673437710265E+00 -9.5855017804073E-01 -2.4468345564295E+00 4.8488067056616E+00 1.0697583388456E+01 + 34 3.3000000000000E-01 1.5576367400778E+00 -9.8277431647396E-01 -2.3978180700645E+00 4.9538416180730E+00 1.0308220652945E+01 + 35 3.4000000000000E-01 1.5476899359121E+00 -1.0065031034829E+00 -2.3477708188424E+00 5.0549482356550E+00 9.9119931742047E+00 + 36 3.5000000000000E-01 1.5375083629243E+00 -1.0297264289606E+00 -2.2967324220495E+00 5.1520599832132E+00 9.5093163632242E+00 + 37 3.6000000000000E-01 1.5270971246186E+00 -1.0524345822522E+00 -2.2447431438611E+00 5.2451144670147E+00 9.1006109783399E+00 + 38 3.7000000000000E-01 1.5164614195822E+00 -1.0746182583942E+00 -2.1918438512667E+00 5.3340535261730E+00 8.6863027433706E+00 + 39 3.8000000000000E-01 1.5056065373991E+00 -1.0962685639295E+00 -2.1380759715071E+00 5.4188232784870E+00 8.2668216161016E+00 + 40 3.9000000000000E-01 1.4945378545077E+00 -1.1173770222961E+00 -2.0834814490801E+00 5.4993741610460E+00 7.8426013670494E+00 + 41 4.0000000000000E-01 1.4832608300068E+00 -1.1379355787824E+00 -2.0281027023681E+00 5.5756609652080E+00 7.4140790115376E+00 + 42 4.1000000000000E-01 1.4717810014139E+00 -1.1579366050482E+00 -1.9719825799427E+00 5.6476428662860E+00 6.9816942233095E+00 + 43 4.2000000000000E-01 1.4601039803811E+00 -1.1773729032069E+00 -1.9151643166005E+00 5.7152834474953E+00 6.5458888249862E+00 + 44 4.3000000000000E-01 1.4482354483714E+00 -1.1962377094669E+00 -1.8576914891863E+00 5.7785507186540E+00 6.1071062157007E+00 + 45 4.4000000000000E-01 1.4361811523020E+00 -1.2145246973307E+00 -1.7996079722571E+00 5.8374171291549E+00 5.6657908228483E+00 + 46 4.5000000000000E-01 1.4239469001567E+00 -1.2322279803499E+00 -1.7409578936446E+00 5.8918595755597E+00 5.2223875580362E+00 + 47 4.6000000000000E-01 1.4115385565741E+00 -1.2493421144351E+00 -1.6817855899675E+00 5.9418594036977E+00 4.7773412707912E+00 + 48 4.7000000000000E-01 1.3989620384136E+00 -1.2658620997221E+00 -1.6221355621524E+00 5.9874024052428E+00 4.3310962046385E+00 + 49 4.8000000000000E-01 1.3862233103060E+00 -1.2817833819920E+00 -1.5620524310140E+00 6.0284788088792E+00 3.8840954223128E+00 + 50 4.9000000000000E-01 1.3733283801921E+00 -1.2971018536492E+00 -1.5015808929521E+00 6.0650832661451E+00 3.4367803236764E+00 + 51 5.0000000000000E-01 1.3602832948529E+00 -1.3118138542556E+00 -1.4407656758161E+00 6.0972148318380E+00 2.9895900831753E+00 + 52 5.1000000000000E-01 1.3470941354375E+00 -1.3259161706261E+00 -1.3796514949930E+00 6.1248769391393E+00 2.5429611242470E+00 + 53 5.2000000000000E-01 1.3337670129917E+00 -1.3394060364851E+00 -1.3182830097690E+00 6.1480773694992E+00 2.0973265938049E+00 + 54 5.3000000000000E-01 1.3203080639927E+00 -1.3522811316889E+00 -1.2567047800190E+00 6.1668282174819E+00 1.6531158654887E+00 + 55 5.4000000000000E-01 1.3067234458934E+00 -1.3645395810161E+00 -1.1949612232730E+00 6.1811458502961E+00 1.2107540221068E+00 + 56 5.5000000000000E-01 1.2930193326808E+00 -1.3761799525318E+00 -1.1330965722126E+00 6.1910508624784E+00 7.7066136574198E-01 + 57 5.6000000000000E-01 1.2792019104533E+00 -1.3872012555285E+00 -1.0711548326448E+00 6.1965680256637E+00 3.3325292936187E-01 + 58 5.7000000000000E-01 1.2652773730202E+00 -1.3976029380489E+00 -1.0091797420022E+00 6.1977262334246E+00 -1.0106200833082E-01 + 59 5.8000000000000E-01 1.2512519175289E+00 -1.4073848839976E+00 -9.4721472841945E-01 6.1945584414940E+00 -5.3188037528942E-01 + 60 5.9000000000000E-01 1.2371317401216E+00 -1.4165474098458E+00 -8.8530287042991E-01 6.1871016032682E+00 -9.5880577093825E-01 + 61 6.0000000000000E-01 1.2229230316284E+00 -1.4250912609367E+00 -8.2348685732928E-01 6.1753966009860E+00 -1.3814489224585E+00 + 62 6.1000000000000E-01 1.2086319732984E+00 -1.4330176073976E+00 -7.6180895025108E-01 6.1594881723278E+00 -1.7994280812987E+00 + 63 6.2000000000000E-01 1.1942647325739E+00 -1.4403280396671E+00 -7.0031094399615E-01 6.1394248328618E+00 -2.2123694705289E+00 + 64 6.3000000000000E-01 1.1798274589116E+00 -1.4470245636440E+00 -6.3903412965832E-01 6.1152587944368E+00 -2.6199076885853E+00 + 65 6.4000000000000E-01 1.1653262796532E+00 -1.4531095954668E+00 -5.7801925808727E-01 6.0870458794464E+00 -3.0216860898588E+00 + 66 6.5000000000000E-01 1.1507672959511E+00 -1.4585859559326E+00 -5.1730650422703E-01 6.0548454314145E+00 -3.4173571651555E+00 + 67 6.6000000000000E-01 1.1361565787509E+00 -1.4634568645630E+00 -4.5693543236810E-01 6.0187202216805E+00 -3.8065829076372E+00 + 68 6.7000000000000E-01 1.1215001648356E+00 -1.4677259333281E+00 -3.9694496234965E-01 5.9787363527831E+00 -4.1890351445171E+00 + 69 6.8000000000000E-01 1.1068040529333E+00 -1.4713971600368E+00 -3.3737333674552E-01 5.9349631582571E+00 -4.5643958926217E+00 + 70 6.9000000000000E-01 1.0920741998939E+00 -1.4744749214049E+00 -2.7825808906830E-01 5.8874730992986E+00 -4.9323576736961E+00 + 71 7.0000000000000E-01 1.0773165169356E+00 -1.4769639658092E+00 -2.1963601302277E-01 5.8363416583828E+00 -5.2926237660310E+00 + 72 7.1000000000000E-01 1.0625368659656E+00 -1.4788694057403E+00 -1.6154313283743E-01 5.7816472298363E+00 -5.6449085232896E+00 + 73 7.2000000000000E-01 1.0477410559785E+00 -1.4801967099645E+00 -1.0401467470301E-01 5.7234710078456E+00 -5.9889376790462E+00 + 74 7.3000000000000E-01 1.0329348395333E+00 -1.4809516954049E+00 -4.7085039345803E-02 5.6618968718977E+00 -6.3244485094091E+00 + 75 7.4000000000000E-01 1.0181239093141E+00 -1.4811405187547E+00 9.2122242422278E-03 5.5970112696987E+00 -6.6511901195538E+00 + 76 7.5000000000000E-01 1.0033138947750E+00 -1.4807696678333E+00 6.4844443891162E-02 5.5289030979441E+00 -6.9689236321907E+00 + 77 7.6000000000000E-01 9.8851035887298E-01 -1.4798459526975E+00 1.1977984813874E-01 5.4576635810775E+00 -7.2774223802209E+00 + 78 7.7000000000000E-01 9.7371879489156E-01 -1.4783764965205E+00 1.7398758889481E-01 5.3833861482684E+00 -7.5764721407313E+00 + 79 7.8000000000000E-01 9.5894462335558E-01 -1.4763687262495E+00 2.2743776286438E-01 5.3061663086042E+00 -7.8658712082941E+00 + 80 7.9000000000000E-01 9.4419318904126E-01 -1.4738303630563E+00 2.8010143171668E-01 5.2261015247688E+00 -8.1454305398395E+00 + 81 8.0000000000000E-01 9.2946975808253E-01 -1.4707694125917E+00 3.3195064098631E-01 5.1432910856033E+00 -8.4149739757050E+00 + 82 8.1000000000000E-01 9.1477951517570E-01 -1.4671941550582E+00 3.8295843768987E-01 5.0578359771631E+00 -8.6743382313085E+00 + 83 8.2000000000000E-01 9.0012756088432E-01 -1.4631131351118E+00 4.3309888665423E-01 4.9698387538315E+00 -8.9233730568343E+00 + 84 8.3000000000000E-01 8.8551890904575E-01 -1.4585351516083E+00 4.8234708554104E-01 4.8794034065229E+00 -9.1619412132101E+00 + 85 8.4000000000000E-01 8.7095848428107E-01 -1.4534692472049E+00 5.3067917856884E-01 4.7866352337446E+00 -9.3899186074867E+00 + 86 8.5000000000000E-01 8.5645111960962E-01 -1.4479246978315E+00 5.7807236892071E-01 4.6916407075889E+00 -9.6071943195423E+00 + 87 8.6000000000000E-01 8.4200155416937E-01 -1.4419110020446E+00 6.2450492983877E-01 4.5945273459587E+00 -9.8136707386755E+00 + 88 8.7000000000000E-01 8.2761443104434E-01 -1.4354378702769E+00 6.6995621439617E-01 4.4954035774760E+00 -1.0009262901382E+01 + 89 8.8000000000000E-01 8.1329429520000E-01 -1.4285152139951E+00 7.1440666397205E-01 4.3943786107946E+00 -1.0193899142129E+01 + 90 8.9000000000000E-01 7.9904559152745E-01 -1.4211531347803E+00 7.5783781539448E-01 4.2915622981341E+00 -1.0367522834581E+01 + 91 9.0000000000000E-01 7.8487266299715E-01 -1.4133619133432E+00 8.0023230676437E-01 4.1870650464358E+00 -1.0530087566461E+01 + 92 9.1000000000000E-01 7.7077974892275E-01 -1.4051519984884E+00 8.4157388206348E-01 4.0809976072299E+00 -1.0681548881640E+01 + 93 9.2000000000000E-01 7.5677098333560E-01 -1.3965339960368E+00 8.8184739464459E-01 3.9734709029555E+00 -1.0821926828825E+01 + 94 9.3000000000000E-01 7.4285039346990E-01 -1.3875186577210E+00 9.2103880763720E-01 3.8645963250505E+00 -1.0951152913728E+01 + 95 9.4000000000000E-01 7.2902189835932E-01 -1.3781168700829E+00 9.5913519772468E-01 3.7544848299174E+00 -1.1069286307147E+01 + 96 9.5000000000000E-01 7.1528930754442E-01 -1.3683396433438E+00 9.9612475156787E-01 3.6432475495151E+00 -1.1176322110320E+01 + 97 9.6000000000000E-01 7.0165631989138E-01 -1.3581981003080E+00 1.0319967654119E+00 3.5309952686164E+00 -1.1272293267489E+01 + 98 9.7000000000000E-01 6.8812652252161E-01 -1.3477034652830E+00 1.0667416417776E+00 3.4178384220881E+00 -1.1357243505118E+01 + 99 9.8000000000000E-01 6.7470338985195E-01 -1.3368670530374E+00 1.1003508851838E+00 3.3038869543487E+00 -1.1431227537555E+01 + 100 9.9000000000000E-01 6.6139028274509E-01 -1.3257002578068E+00 1.1328170966729E+00 3.1892502052820E+00 -1.1494311763554E+01 + 101 1.0000000000000E+00 6.4819044776961E-01 -1.3142145423609E+00 1.1641339671719E+00 3.0740367928508E+00 -1.1546574204920E+01 + 102 1.0100000000000E+00 6.3510701656899E-01 -1.3024214271426E+00 1.1942962696929E+00 2.9583544977009E+00 -1.1588104089860E+01 + 103 1.0200000000000E+00 6.2214300533889E-01 -1.2903324794911E+00 1.2232998504103E+00 2.8423101526091E+00 -1.1619001844513E+01 + 104 1.0300000000000E+00 6.0930131441162E-01 -1.2779593029596E+00 1.2511416186225E+00 2.7260095319525E+00 -1.1639378615051E+01 + 105 1.0400000000000E+00 5.9658472794701E-01 -1.2653135267382E+00 1.2778195356378E+00 2.6095572455443E+00 -1.1649356149699E+01 + 106 1.0500000000000E+00 5.8399591372846E-01 -1.2524067951944E+00 1.3033326026028E+00 2.4930566342153E+00 -1.1649066404820E+01 + 107 1.0600000000000E+00 5.7153742306290E-01 -1.2392507575395E+00 1.3276808473051E+00 2.3766096685538E+00 -1.1638651471065E+01 + 108 1.0700000000000E+00 5.5921169078346E-01 -1.2258570576330E+00 1.3508653099777E+00 2.2603168544346E+00 -1.1618263283659E+01 + 109 1.0800000000000E+00 5.4702103535342E-01 -1.2122373239308E+00 1.3728880281398E+00 2.1442771165580E+00 -1.1588060844411E+01 + 110 1.0900000000000E+00 5.3496765906973E-01 -1.1984031595967E+00 1.3937520205356E+00 2.0285877672565E+00 -1.1548219893297E+01 + 111 1.1000000000000E+00 5.2305364836484E-01 -1.1843661327693E+00 1.4134612698670E+00 1.9133442963182E+00 -1.1498909010785E+01 + 112 1.1100000000000E+00 5.1128097420478E-01 -1.1701377670143E+00 1.4320207055856E+00 1.7986404802786E+00 -1.1440327876889E+01 + 113 1.1200000000000E+00 4.9965149258191E-01 -1.1557295319490E+00 1.4494361842212E+00 1.6845680321300E+00 -1.1372661958010E+01 + 114 1.1300000000000E+00 4.8816694510050E-01 -1.1411528340692E+00 1.4657144706643E+00 1.5712168385768E+00 -1.1296116805013E+01 + 115 1.1400000000000E+00 4.7682895965296E-01 -1.1264190077636E+00 1.4808632176305E+00 1.4586745707864E+00 -1.1210908214324E+01 + 116 1.1500000000000E+00 4.6563905118500E-01 -1.1115393065453E+00 1.4948909442409E+00 1.3470268756449E+00 -1.1117242067889E+01 + 117 1.1600000000000E+00 4.5459862254732E-01 -1.0965248944890E+00 1.5078070151649E+00 1.2363571162007E+00 -1.1015356972754E+01 + 118 1.1700000000000E+00 4.4370896543191E-01 -1.0813868378945E+00 1.5196216170896E+00 1.1267464360975E+00 -1.0905465779494E+01 + 119 1.1800000000000E+00 4.3297126139054E-01 -1.0661360971731E+00 1.5303457370680E+00 1.0182736316360E+00 -1.0787822805749E+01 + 120 1.1900000000000E+00 4.2238658293323E-01 -1.0507835189688E+00 1.5399911374800E+00 9.1101507741148E-01 -1.0662653284315E+01 + 121 1.2000000000000E+00 4.1195589470432E-01 -1.0353398285201E+00 1.5485703331655E+00 8.0504480074865E-01 -1.0530212930972E+01 + 122 1.2100000000000E+00 4.0168005473375E-01 -1.0198156222595E+00 1.5560965660613E+00 7.0043421527403E-01 -1.0390753382382E+01 + 123 1.2200000000000E+00 3.9155981576101E-01 -1.0042213606706E+00 1.5625837800369E+00 5.9725231150222E-01 -1.0244521978801E+01 + 124 1.2300000000000E+00 3.8159582662935E-01 -9.8856736139100E-01 1.5680465960173E+00 4.9556543859736E-01 -1.0091790335811E+01 + 125 1.2400000000000E+00 3.7178863374764E-01 -9.7286379257650E-01 1.5725002850262E+00 3.9543734522005E-01 -9.9328088937378E+00 + 126 1.2500000000000E+00 3.6213868261726E-01 -9.5712066652710E-01 1.5759607429574E+00 2.9692916957534E-01 -9.7678538373085E+00 + 127 1.2600000000000E+00 3.5264631942145E-01 -9.4134783357364E-01 1.5784444630683E+00 2.0009930248142E-01 -9.5971893395287E+00 + 128 1.2700000000000E+00 3.4331179267444E-01 -9.2555497623816E-01 1.5799685095823E+00 1.0500351390851E-01 -9.4210855645841E+00 + 129 1.2800000000000E+00 3.3413525492763E-01 -9.0975160365794E-01 1.5805504905402E+00 1.1694790882204E-02 -9.2398216434649E+00 + 130 1.2900000000000E+00 3.2511676453016E-01 -8.9394704628639E-01 1.5802085300942E+00 -7.9776613450617E-02 -9.0536663075544E+00 + 131 1.3000000000000E+00 3.1625628744110E-01 -8.7815045086801E-01 1.5789612414529E+00 -1.6936316000394E-01 -8.8628984284406E+00 + 132 1.3100000000000E+00 3.0755369909055E-01 -8.6237077568464E-01 1.5768276990792E+00 -2.5702014124578E-01 -8.6677980463722E+00 + 133 1.3200000000000E+00 2.9900878628686E-01 -8.4661678608478E-01 1.5738274107364E+00 -3.4270558371076E-01 -8.4686367313098E+00 + 134 1.3300000000000E+00 2.9062124916715E-01 -8.3089705028592E-01 1.5699802901989E+00 -4.2638028136257E-01 -8.2656969360440E+00 + 135 1.3400000000000E+00 2.8239070318848E-01 -8.1521993545469E-01 1.5653066291555E+00 -5.0800785589430E-01 -8.0592566979542E+00 + 136 1.3500000000000E+00 2.7431668115677E-01 -7.9959360406806E-01 1.5598270693172E+00 -5.8755465191348E-01 -7.8495880230315E+00 + 137 1.3600000000000E+00 2.6639863529074E-01 -7.8402601054848E-01 1.5535625752552E+00 -6.6498979984012E-01 -7.6369737946392E+00 + 138 1.3700000000000E+00 2.5863593931817E-01 -7.6852489817640E-01 1.5465344060915E+00 -7.4028520552395E-01 -7.4216832808524E+00 + 139 1.3800000000000E+00 2.5102789060154E-01 -7.5309779628099E-01 1.5387640886161E+00 -8.1341546454504E-01 -7.2039922216271E+00 + 140 1.3900000000000E+00 2.4357371229050E-01 -7.3775201769940E-01 1.5302733896451E+00 -8.8435795889309E-01 -6.9841737079840E+00 + 141 1.4000000000000E+00 2.3627255549833E-01 -7.2249465651495E-01 1.5210842888158E+00 -9.5309273022518E-01 -6.7624926436418E+00 + 142 1.4100000000000E+00 2.2912350149968E-01 -7.0733258606074E-01 1.5112189519964E+00 -1.0196025029387E+00 -6.5392187748928E+00 + 143 1.4200000000000E+00 2.2212556394691E-01 -6.9227245719243E-01 1.5006997043783E+00 -1.0838726769096E+00 -6.3146161476731E+00 + 144 1.4300000000000E+00 2.1527769110243E-01 -6.7732069682738E-01 1.4895490040600E+00 -1.1458912560944E+00 -6.0889426277615E+00 + 145 1.4400000000000E+00 2.0857876808426E-01 -6.6248350674522E-01 1.4777894162423E+00 -1.2056488256982E+00 -5.8624577960781E+00 + 146 1.4500000000000E+00 2.0202761912235E-01 -6.4776686264577E-01 1.4654435873009E+00 -1.2631385519135E+00 -5.6354147625563E+00 + 147 1.4600000000000E+00 1.9562300982300E-01 -6.3317651346561E-01 1.4525342194549E+00 -1.3183560860036E+00 -5.4080611939798E+00 + 148 1.4700000000000E+00 1.8936364943888E-01 -6.1871798094260E-01 1.4390840460230E+00 -1.3712995684193E+00 -5.1806451545129E+00 + 149 1.4800000000000E+00 1.8324819314215E-01 -6.0439655942980E-01 1.4251158065945E+00 -1.4219695777781E+00 -4.9534056397449E+00 + 150 1.4900000000000E+00 1.7727524429823E-01 -5.9021731595271E-01 1.4106522231694E+00 -1.4703690548724E+00 -4.7265780535847E+00 + 151 1.5000000000000E+00 1.7144335673779E-01 -5.7618509050313E-01 1.3957159765599E+00 -1.5165032895026E+00 -4.5003954738717E+00 + 152 1.5100000000000E+00 1.6575103702466E-01 -5.6230449656774E-01 1.3803296831556E+00 -1.5603798656429E+00 -4.2750830686398E+00 + 153 1.5200000000000E+00 1.6019674671724E-01 -5.4857992188581E-01 1.3645158723518E+00 -1.6020085829936E+00 -4.0508601522995E+00 + 154 1.5300000000000E+00 1.5477890462131E-01 -5.3501552942908E-01 1.3482969646523E+00 -1.6414014243779E+00 -3.8279437317714E+00 + 155 1.5400000000000E+00 1.4949588903185E-01 -5.2161525859917E-01 1.3316952499524E+00 -1.6785725079989E+00 -3.6065422312265E+00 + 156 1.5500000000000E+00 1.4434603996188E-01 -5.0838282663932E-01 1.3147328667053E+00 -1.7135379947372E+00 -3.3868582455562E+00 + 157 1.5600000000000E+00 1.3932766135615E-01 -4.9532173024962E-01 1.2974317816707E+00 -1.7463160622392E+00 -3.1690908438398E+00 + 158 1.5700000000000E+00 1.3443902328762E-01 -4.8243524740454E-01 1.2798137699874E+00 -1.7769268344439E+00 -2.9534301002464E+00 + 159 1.5800000000000E+00 1.2967836413483E-01 -4.6972643936462E-01 1.2619003962018E+00 -1.8053923012996E+00 -2.7400602322619E+00 + 160 1.5900000000000E+00 1.2504389273822E-01 -4.5719815287497E-01 1.2437129958022E+00 -1.8317362741375E+00 -2.5291606641850E+00 + 161 1.6000000000000E+00 1.2053379053347E-01 -4.4485302254602E-01 1.2252726573224E+00 -1.8559843222063E+00 -2.3209031805689E+00 + 162 1.6100000000000E+00 1.1614621366030E-01 -4.3269347340955E-01 1.2066002051333E+00 -1.8781636917281E+00 -2.1154516393961E+00 + 163 1.6200000000000E+00 1.1187929504468E-01 -4.2072172364317E-01 1.1877161830693E+00 -1.8983032382666E+00 -1.9129648439998E+00 + 164 1.6300000000000E+00 1.0773114645315E-01 -4.0893978745490E-01 1.1686408385513E+00 -1.9164333791725E+00 -1.7135950230295E+00 + 165 1.6400000000000E+00 1.0369986051739E-01 -3.9734947812468E-01 1.1493941073515E+00 -1.9325860075445E+00 -1.5174855937012E+00 + 166 1.6500000000000E+00 9.9783512727693E-02 -3.8595241119286E-01 1.1299955992759E+00 -1.9467944177431E+00 -1.3247739148143E+00 + 167 1.6600000000000E+00 9.5980163393853E-02 -3.7475000778913E-01 1.1104645843960E+00 -1.9590932503015E+00 -1.1355913650084E+00 + 168 1.6700000000000E+00 9.2287859572027E-02 -3.6374349809608E-01 1.0908199799463E+00 -1.9695184200519E+00 -9.5006110350307E-01 + 169 1.6800000000000E+00 8.8704636956375E-02 -3.5293392493987E-01 1.0710803379786E+00 -1.9781070323778E+00 -7.6829855044162E-01 + 170 1.6900000000000E+00 8.5228521734165E-02 -3.4232214750048E-01 1.0512638338379E+00 -1.9848973176281E+00 -5.9041374362981E-01 + 171 1.7000000000000E+00 8.1857532403220E-02 -3.3190884513384E-01 1.0313882551623E+00 -1.9899285751245E+00 -4.1650912627035E-01 + 172 1.7100000000000E+00 7.8589681550589E-02 -3.2169452130135E-01 1.0114709916086E+00 -1.9932410813144E+00 -2.4667854087827E-01 + 173 1.7200000000000E+00 7.5422977591439E-02 -3.1167950759703E-01 9.9152902551215E-01 -1.9948760221004E+00 -8.1010574128590E-02 + 174 1.7300000000000E+00 7.2355426467216E-02 -3.0186396786518E-01 9.7157892299543E-01 -1.9948754402146E+00 8.0413336219593E-02 + 175 1.7400000000000E+00 6.9385033302185E-02 -2.9224790240445E-01 9.5163682582611E-01 -1.9932821464075E+00 2.3752021007458E-01 + 176 1.7500000000000E+00 6.6509804017551E-02 -2.8283115224812E-01 9.3171844414450E-01 -1.9901396501941E+00 3.9024311019480E-01 + 177 1.7600000000000E+00 6.3727746902412E-02 -2.7361340351444E-01 9.1183904972685E-01 -1.9854921010081E+00 5.3852108581115E-01 + 178 1.7700000000000E+00 6.1036874140891E-02 -2.6459419182126E-01 8.9201346995624E-01 -1.9793842196507E+00 6.8230198375055E-01 + 179 1.7800000000000E+00 5.8435203294826E-02 -2.5577290675696E-01 8.7225608247849E-01 -1.9718612082262E+00 8.2153920065807E-01 + 180 1.7900000000000E+00 5.5920758741501E-02 -2.4714879640142E-01 8.5258081075587E-01 -1.9629687185842E+00 9.5619137756025E-01 + 181 1.8000000000000E+00 5.3491573065949E-02 -2.3872097188814E-01 8.3300111970085E-01 -1.9527527643004E+00 1.0862288868981E+00 + 182 1.8100000000000E+00 5.1145688407437E-02 -2.3048841200836E-01 8.1353001278551E-01 -1.9412596192681E+00 1.2116235468230E+00 + 183 1.8200000000000E+00 4.8881157759756E-02 -2.2244996783547E-01 7.9418002940926E-01 -1.9285358493842E+00 1.3323507581198E+00 + 184 1.8300000000000E+00 4.6696046225181E-02 -2.1460436738102E-01 7.7496324212259E-01 -1.9146281933004E+00 1.4484016069627E+00 + 185 1.8400000000000E+00 4.4588432221699E-02 -2.0695022027038E-01 7.5589125590189E-01 -1.8995834260721E+00 1.5597708154162E+00 + 186 1.8500000000000E+00 4.2556408643479E-02 -1.9948602241731E-01 7.3697520776022E-01 -1.8834484074497E+00 1.6664502961615E+00 + 187 1.8600000000000E+00 4.0598083974621E-02 -1.9221016070966E-01 7.1822576560090E-01 -1.8662700375382E+00 1.7684446579602E+00 + 188 1.8700000000000E+00 3.8711583355897E-02 -1.8512091770152E-01 6.9965312892465E-01 -1.8480950867808E+00 1.8657680212233E+00 + 189 1.8800000000000E+00 3.6895049604747E-02 -1.7821647628587E-01 6.8126703027991E-01 -1.8289702035551E+00 1.9584334101200E+00 + 190 1.8900000000000E+00 3.5146644188525E-02 -1.7149492436197E-01 6.6307673631274E-01 -1.8089418767955E+00 2.0464613774133E+00 + 191 1.9000000000000E+00 3.3464548151192E-02 -1.6495425948253E-01 6.4509105005639E-01 -1.7880563454688E+00 2.1298788979036E+00 + 192 1.9100000000000E+00 3.1846962993640E-02 -1.5859239347738E-01 6.2731831353310E-01 -1.7663595635695E+00 2.2087170555042E+00 + 193 1.9200000000000E+00 3.0292111507914E-02 -1.5240715704846E-01 6.0976641085351E-01 -1.7438971482904E+00 2.2830121929708E+00 + 194 1.9300000000000E+00 2.8798238565660E-02 -1.4639630433116E-01 5.9244277187506E-01 -1.7207143257823E+00 2.3528057146223E+00 + 195 1.9400000000000E+00 2.7363611861144E-02 -1.4055751741655E-01 5.7535437633399E-01 -1.6968558878225E+00 2.4181432123083E+00 + 196 1.9500000000000E+00 2.5986522609259E-02 -1.3488841083007E-01 5.5850775839970E-01 -1.6723661479860E+00 2.4790748932676E+00 + 197 1.9600000000000E+00 2.4665286198991E-02 -1.2938653596269E-01 5.4190901169121E-01 -1.6472888939771E+00 2.5356555236391E+00 + 198 1.9700000000000E+00 2.3398242802821E-02 -1.2404938544920E-01 5.2556379476475E-01 -1.6216673458709E+00 2.5879437882615E+00 + 199 1.9800000000000E+00 2.2183757942631E-02 -1.1887439748990E-01 5.0947733696665E-01 -1.5955441181130E+00 2.6360021933676E+00 + 200 1.9900000000000E+00 2.1020223012692E-02 -1.1385896011180E-01 4.9365444469078E-01 -1.5689611807963E+00 2.6798970716035E+00 + 201 2.0000000000000E+00 1.9906055760358E-02 -1.0900041536524E-01 4.7809950800846E-01 -1.5419598221119E+00 2.7196984305048E+00 + 202 2.0100000000000E+00 1.8839700725129E-02 -1.0429606345245E-01 4.6281650766518E-01 -1.5145806131593E+00 2.7554796227605E+00 + 203 2.0200000000000E+00 1.7819629636791E-02 -9.9743166784438E-02 4.4780902241846E-01 -1.4868633757853E+00 2.7873170728304E+00 + 204 2.0300000000000E+00 1.6844341773353E-02 -9.5338953962790E-02 4.3308023667673E-01 -1.4588471529821E+00 2.8152902148469E+00 + 205 2.0400000000000E+00 1.5912364279554E-02 -9.1080623683866E-02 4.1863294843850E-01 -1.4305701782349E+00 2.8394814254095E+00 + 206 2.0500000000000E+00 1.5022252446731E-02 -8.6965348561842E-02 4.0446957753356E-01 -1.4020698479371E+00 2.8599756882697E+00 + 207 2.0600000000000E+00 1.4172589954875E-02 -8.2990278868151E-02 3.9059217411667E-01 -1.3733826967457E+00 2.8768603438530E+00 + 208 2.0700000000000E+00 1.3361989077717E-02 -7.9152546184770E-02 3.7700242739954E-01 -1.3445443746888E+00 2.8902249706888E+00 + 209 2.0800000000000E+00 1.2589090851725E-02 -7.5449266969028E-02 3.6370167461050E-01 -1.3155896252296E+00 2.9001612826716E+00 + 210 2.0900000000000E+00 1.1852565209902E-02 -7.1877546027777E-02 3.5069091015947E-01 -1.2865522647810E+00 2.9067629355327E+00 + 211 2.1000000000000E+00 1.1151111081309E-02 -6.8434479898925E-02 3.3797079500573E-01 -1.2574651646849E+00 2.9101252037201E+00 + 212 2.1100000000000E+00 1.0483456457232E-02 -6.5117160138399E-02 3.2554166618393E-01 -1.2283602362454E+00 2.9103448362263E+00 + 213 2.1200000000000E+00 9.8483584249774E-03 -6.1922676511149E-02 3.1340354647579E-01 -1.1992684163227E+00 2.9075199857132E+00 + 214 2.1300000000000E+00 9.2446031702210E-03 -5.8848120084760E-02 3.0155615422188E-01 -1.1702196536358E+00 2.9017500485710E+00 + 215 2.1400000000000E+00 8.6710059489323E-03 -5.5890586224235E-02 2.8999891326588E-01 -1.1412428981242E+00 2.8931353148545E+00 + 216 2.1500000000000E+00 8.1264110298397E-03 -5.3047177486877E-02 2.7873096297776E-01 -1.1123660930342E+00 2.8817768744654E+00 + 217 2.1600000000000E+00 7.6096916084515E-03 -5.0315006416576E-02 2.6775116836126E-01 -1.0836161670318E+00 2.8677765267102E+00 + 218 2.1700000000000E+00 7.1197496936417E-03 -4.7691198236638E-02 2.5705813023339E-01 -1.0550190278274E+00 2.8512365997552E+00 + 219 2.1800000000000E+00 6.6555159678170E-03 -4.5172893440502E-02 2.4665019545743E-01 -1.0265995583273E+00 2.8322596933625E+00 + 220 2.1900000000000E+00 6.2159496216885E-03 -4.2757250280019E-02 2.3652546719919E-01 -9.9838161468831E-01 2.8109485603194E+00 + 221 2.2000000000000E+00 5.8000381646738E-03 -4.0441447151059E-02 2.2668181520193E-01 -9.7038802519725E-01 2.7874059947800E+00 + 222 2.2100000000000E+00 5.4067972119572E-03 -3.8222684876344E-02 2.1711688606480E-01 -9.4264059058075E-01 2.7617346832142E+00 + 223 2.2200000000000E+00 5.0352702492347E-03 -3.6098188885532E-02 2.0782811350969E-01 -9.1516008598389E-01 2.7340370250974E+00 + 224 2.2300000000000E+00 4.6845283761723E-03 -3.4065211292781E-02 1.9881272862072E-01 -8.8796626466533E-01 2.7044149719760E+00 + 225 2.2400000000000E+00 4.3536700295986E-03 -3.2121032872090E-02 1.9006777003791E-01 -8.6107786310159E-01 2.6729699200657E+00 + 226 2.2500000000000E+00 4.0418206874539E-03 -3.0262964931009E-02 1.8159009409547E-01 -8.3451260707390E-01 2.6398025947742E+00 + 227 2.2600000000000E+00 3.7481325545072E-03 -2.8488351083284E-02 1.7337638489284E-01 -8.0828721896150E-01 2.6050129146658E+00 + 228 2.2700000000000E+00 3.4717842308493E-03 -2.6794568921173E-02 1.6542316428713E-01 -7.8241742668359E-01 2.5686998293871E+00 + 229 2.2800000000000E+00 3.2119803641614E-03 -2.5179031588304E-02 1.5772680178585E-01 -7.5691797394983E-01 2.5309612243674E+00 + 230 2.2900000000000E+00 2.9679512867472E-03 -2.3639189254148E-02 1.5028352433441E-01 -7.3180263136371E-01 2.4918938233324E+00 + 231 2.3000000000000E+00 2.7389526383080E-03 -2.2172530491189E-02 1.4308942598782E-01 -7.0708420847835E-01 2.4515930792301E+00 + 232 2.3100000000000E+00 2.5242649754274E-03 -2.0776583555984E-02 1.3614047745572E-01 -6.8277456725020E-01 2.4101530443789E+00 + 233 2.3200000000000E+00 2.3231933687214E-03 -1.9448917575476E-02 1.2943253550612E-01 -6.5888463651110E-01 2.3676662780044E+00 + 234 2.3300000000000E+00 2.1350669885921E-03 -1.8187143640007E-02 1.2296135222047E-01 -6.3542442732833E-01 2.3242237618682E+00 + 235 2.3400000000000E+00 1.9592386805112E-03 -1.6988915804565E-02 1.1672258409159E-01 -6.1240304917153E-01 2.2799148164707E+00 + 236 2.3500000000000E+00 1.7950845307437E-03 -1.5851931999866E-02 1.1071180095470E-01 -5.8982872698591E-01 2.2348270129303E+00 + 237 2.3600000000000E+00 1.6420034234052E-03 -1.4773934855003E-02 1.0492449474384E-01 -5.6770881910741E-01 2.1890460885211E+00 + 238 2.3700000000000E+00 1.4994165897265E-03 -1.3752712433434E-02 9.9356088065226E-02 -5.4604983596989E-01 2.1426558710378E+00 + 239 2.3800000000000E+00 1.3667671503830E-03 -1.2786098884187E-02 9.4001942579449E-02 -5.2485745956639E-01 2.0957382178721E+00 + 240 2.3900000000000E+00 1.2435196517301E-03 -1.1871975010221E-02 8.8857367186402E-02 -5.0413656339814E-01 2.0483729576790E+00 + 241 2.4000000000000E+00 1.1291595967604E-03 -1.1008268755958E-02 8.3917626007640E-02 -4.8389123306828E-01 2.0006378299697E+00 + 242 2.4100000000000E+00 1.0231929715781E-03 -1.0192955616015E-02 7.9177946160504E-02 -4.6412478749078E-01 1.9526084218751E+00 + 243 2.4200000000000E+00 9.2514576817581E-04 -9.4240589672737E-03 7.4633525315895E-02 -4.4483980066188E-01 1.9043581268415E+00 + 244 2.4300000000000E+00 8.3456350426317E-04 -8.6996503264653E-03 7.0279539037285E-02 -4.2603812378471E-01 1.8559581053637E+00 + 245 2.4400000000000E+00 7.5101074088066E-04 -8.0178495354843E-03 6.6111147896500E-02 -4.0772090775039E-01 1.8074772486374E+00 + 246 2.4500000000000E+00 6.7407059851474E-04 -7.3768248766636E-03 6.2123504362797E-02 -3.8988862606300E-01 1.7589821388302E+00 + 247 2.4600000000000E+00 6.0334427240186E-04 -6.7747931203178E-03 5.8311759460634E-02 -3.7254109806876E-01 1.7105370211959E+00 + 248 2.4700000000000E+00 5.3845054768284E-04 -6.2100195068755E-03 5.4671069193920E-02 -3.5567751244125E-01 1.6622037827564E+00 + 249 2.4800000000000E+00 4.7902531505410E-04 -5.6808176659450E-03 5.1196600734770E-02 -3.3929645084629E-01 1.6140419343717E+00 + 250 2.4900000000000E+00 4.2472108753699E-04 -5.1855494746767E-03 4.7883538374360E-02 -3.2339591178496E-01 1.5661085960805E+00 + 251 2.5000000000000E+00 3.7520651895314E-04 -4.7226248578139E-03 4.4727089234787E-02 -3.0797333456292E-01 1.5184584861135E+00 + 252 2.5100000000000E+00 3.3016592468049E-04 -4.2905015318261E-03 4.1722488740976E-02 -2.9302562333965E-01 1.4711439134446E+00 + 253 2.5200000000000E+00 2.8929880524288E-04 -3.8876846955234E-03 3.8865005851497E-02 -2.7854917123812E-01 1.4242147768838E+00 + 254 2.5300000000000E+00 2.5231937324581E-04 -3.5127266695696E-03 3.6149948048501E-02 -2.6453988443953E-01 1.3777185685088E+00 + 255 2.5400000000000E+00 2.1895608416211E-04 -3.1642264873008E-03 3.3572666086873E-02 -2.5099320619910E-01 1.3317003814595E+00 + 256 2.5500000000000E+00 1.8895117144916E-04 -2.8408294392521E-03 3.1128558503699E-02 -2.3790414080385E-01 1.2862029181630E+00 + 257 2.5600000000000E+00 1.6206018643583E-04 -2.5412265737847E-03 2.8813075888731E-02 -2.2526727741572E-01 1.2412665028959E+00 + 258 2.5700000000000E+00 1.3805154341336E-04 -2.2641541561957E-03 2.6621724916839E-02 -2.1307681377456E-01 1.1969291008124E+00 + 259 2.5800000000000E+00 1.1670607033894E-04 -2.0083930886933E-03 2.4550072144668E-02 -2.0132657967502E-01 1.1532263394476E+00 + 260 2.5900000000000E+00 9.7816565517456E-05 -1.7727682935673E-03 2.2593747573651E-02 -1.9001006021816E-01 1.1101915331483E+00 + 261 2.6000000000000E+00 8.1187360629182E-05 -1.5561480618892E-03 2.0748447981729E-02 -1.7912041882503E-01 1.0678557087812E+00 + 262 2.6100000000000E+00 6.6633890437644E-05 -1.3574433700496E-03 1.9009940026202E-02 -1.6865051995857E-01 1.0262476363267E+00 + 263 2.6200000000000E+00 5.3982269473916E-05 -1.1756071663840E-03 1.7374063121027E-02 -1.5859295152849E-01 9.8539386274447E-01 + 264 2.6300000000000E+00 4.3068876002626E-05 -1.0096336301499E-03 1.5836732091834E-02 -1.4894004693902E-01 9.4531874806289E-01 + 265 2.6400000000000E+00 3.3739943527935E-05 -8.5855740505562E-04 1.4393939612209E-02 -1.3968390676892E-01 9.0604450383849E-01 + 266 2.6500000000000E+00 2.5851160071999E-05 -7.2145280947983E-04 1.3041758425257E-02 -1.3081642005655E-01 8.6759123378856E-01 + 267 2.6600000000000E+00 1.9267275472602E-05 -5.9743302556248E-04 1.1776343354273E-02 -1.2232928516264E-01 8.2997697703508E-01 + 268 2.6700000000000E+00 1.3861716879640E-05 -4.8564926921110E-04 1.0593933107046E-02 -1.1421403019078E-01 7.9321775351712E-01 + 269 2.6800000000000E+00 9.5162126340516E-06 -3.8528994306319E-04 9.4908518782935E-03 -1.0646203294501E-01 7.5732761151340E-01 + 270 2.6900000000000E+00 6.1204247064436E-06 -2.9557977444797E-04 8.4635107548268E-03 -9.9064540399804E-02 7.2231867692369E-01 + 271 2.7000000000000E+00 3.5715898106727E-06 -2.1577894022943E-04 7.5084089286095E-03 -9.2012687670573E-02 6.8820120419921E-01 + 272 2.7100000000000E+00 1.7741693319294E-06 -1.4518218047052E-04 6.6221347226483E-03 -8.5297516468698E-02 6.5498362859397E-01 + 273 2.7200000000000E+00 6.3950817107885E-07 -8.3117902770427E-05 5.8013664349292E-03 -7.8909993024394E-02 6.2267262007281E-01 + 274 2.7300000000000E+00 8.5502571664075E-08 -2.8947279005480E-05 5.0428730059204E-03 -7.2841025466037E-02 5.9127313856731E-01 + 275 2.7400000000000E+00 3.6277025349434E-08 1.7936663694881E-05 4.3435145149897E-03 -6.7081480638155E-02 5.6078849026009E-01 + 276 2.7500000000000E+00 4.2187028044418E-07 5.8109956133464E-05 3.7002425115215E-03 -6.1622200353654E-02 5.3122038483365E-01 + 277 2.7600000000000E+00 1.1779304947142E-06 9.2118602748695E-05 3.1101001863818E-03 -5.6454017070388E-02 5.0256899345871E-01 + 278 2.7700000000000E+00 2.2454195617136E-06 1.2047949821446E-04 2.5702223894963E-03 -5.1567768981605E-02 4.7483300765741E-01 + 279 2.7800000000000E+00 3.5703265870939E-06 1.4368134353045E-04 2.0778354995239E-03 -4.6954314516627E-02 4.4800969875770E-01 + 280 2.7900000000000E+00 5.1033905291551E-06 1.6218556004410E-04 1.6302571514691E-03 -4.2604546243098E-02 4.2209497770143E-01 + 281 2.8000000000000E+00 6.7998319588576E-06 1.7642720008051E-04 1.2248958282871E-03 -3.8509404170294E-02 3.9708345519803E-01 + 282 2.8100000000000E+00 8.6190938988892E-06 1.8681585286050E-04 8.5925032245936E-04 -3.4659888450865E-02 3.7296850205086E-01 + 283 2.8200000000000E+00 1.0524591704802E-05 1.9373654434673E-04 5.3090907357598E-04 -3.1047071476410E-02 3.4974230965327E-01 + 284 2.8300000000000E+00 1.2483471895081E-05 1.9755062994663E-04 2.3754938797210E-04 -2.7662109370121E-02 3.2739595045434E-01 + 285 2.8400000000000E+00 1.4466379879290E-05 1.9859667878442E-04 -2.3063453520238E-05 -2.4496252874168E-02 3.0591943817479E-01 + 286 2.8500000000000E+00 1.6447236476898E-05 1.9719134854331E-04 -2.5307719369041E-04 -2.1540857636756E-02 2.8530178779958E-01 + 287 2.8600000000000E+00 1.8403023130710E-05 1.9363024984240E-04 -4.5455369697839E-04 -1.8787393901863E-02 2.6553107520436E-01 + 288 2.8700000000000E+00 2.0313575716565E-05 1.8818879909490E-04 -6.2947014135322E-04 -1.6227455602923E-02 2.4659449635825E-01 + 289 2.8800000000000E+00 2.2161386807565E-05 1.8112305909434E-04 -7.7972029828242E-04 -1.3852768868892E-02 2.2847842598500E-01 + 290 2.8900000000000E+00 2.3931416291906E-05 1.7267056629172E-04 -9.0711589472648E-04 -1.1655199945754E-02 2.1116847549794E-01 + 291 2.9000000000000E+00 2.5610910184600E-05 1.6305114413361E-04 -1.0133880515431E-03 -9.6267625432406E-03 1.9464955020976E-01 + 292 2.9100000000000E+00 2.7189227503243E-05 1.5246770163579E-04 -1.1001887925010E-03 -7.7596246133254E-03 1.7890590570881E-01 + 293 2.9200000000000E+00 2.8657675054923E-05 1.4110701651014E-04 -1.1690926182031E-03 -6.0461145689171E-03 1.6392120333558E-01 + 294 2.9300000000000E+00 3.0009349968012E-05 1.2914050232301E-04 -1.2215981395921E-03 -4.4787269535898E-03 1.4967856468580E-01 + 295 2.9400000000000E+00 3.1238989822376E-05 1.1672495894157E-04 -1.2591297652293E-03 -3.0501275701933E-03 1.3616062504795E-01 + 296 2.9500000000000E+00 3.2342830189171E-05 1.0400330596831E-04 -1.2830394374447E-03 -1.7531580820802E-03 1.2334958572471E-01 + 297 2.9600000000000E+00 3.3318469425351E-05 9.1105298501214E-05 -1.2946084116937E-03 -5.8084009586571E-04 1.1122726513408E-01 + 298 2.9700000000000E+00 3.4164740531041E-05 7.8148224962602E-05 -1.2950490743383E-03 4.7362125993468E-04 9.9775148676628E-02 + 299 2.9800000000000E+00 3.4881589895869E-05 6.5237586563375E-05 -1.2855067937209E-03 1.4168342484898E-03 8.8974437299584E-02 + 300 2.9900000000000E+00 3.5469962747265E-05 5.2467758083370E-05 -1.2670617995948E-03 2.2552179176488E-03 7.8806094718609E-02 + 301 3.0000000000000E+00 3.5931695110032E-05 3.9922629801437E-05 -1.2407310865144E-03 2.9949999576789E-03 6.9250893262846E-02 + 302 3.0100000000000E+00 3.6269412092784E-05 2.7676230193912E-05 -1.2074703360410E-03 3.6422150109003E-03 6.0289458246075E-02 + 303 3.0200000000000E+00 3.6486432301835E-05 1.5793329450011E-05 -1.1681758540675E-03 4.2027034169560E-03 5.1902310875251E-02 + 304 3.0300000000000E+00 3.6586678195794E-05 4.3300234425653E-06 -1.1236865181519E-03 4.6821103802887E-03 4.4069909646391E-02 + 305 3.0400000000000E+00 3.6574592180600E-05 -6.6657017127098E-06 -1.0747857314900E-03 5.0858855433598E-03 3.6772690213416E-02 + 306 3.0500000000000E+00 3.6455058253489E-05 -1.7153424718918E-05 -1.0222033789380E-03 5.4192829513493E-03 2.9991103703235E-02 + 307 3.0600000000000E+00 3.6233328997685E-05 -2.7099763681288E-05 -9.6661778162067E-04 5.6873613917301E-03 2.3705653445458E-02 + 308 3.0700000000000E+00 3.5914957734801E-05 -3.6477870216403E-05 -9.0865764634774E-04 5.8949850933274E-03 1.7896930095752E-02 + 309 3.0800000000000E+00 3.5505735636732E-05 -4.5266943041208E-05 -8.4890400615620E-04 6.0468247685266E-03 1.2545645155931E-02 + 310 3.0900000000000E+00 3.5011633608268E-05 -5.3451760856797E-05 -7.8789214907659E-04 6.1473589825358E-03 7.6326628826892E-03 + 311 3.1000000000000E+00 3.4438748739404E-05 -6.1022234522766E-05 -7.2611353120434E-04 6.2008758337343E-03 3.1390305680064E-03 + 312 3.1100000000000E+00 3.3793255147858E-05 -6.7972978177858E-05 -6.6401767203950E-04 6.2114749288156E-03 -9.5399278691643E-04 + 313 3.1200000000000E+00 3.3081359006916E-05 -7.4302899315636E-05 -6.0201402803016E-04 6.1830696361837E-03 -4.6649094513372E-03 + 314 3.1300000000000E+00 3.2309257589171E-05 -8.0014807375629E-05 -5.4047384290522E-04 6.1193896019401E-03 -8.0119575459724E-03 + 315 3.1400000000000E+00 3.1483102122347E-05 -8.5115040799295E-05 -4.7973197100538E-04 6.0239835115098E-03 -1.1013087228243E-02 + 316 3.1500000000000E+00 3.0608964292982E-05 -8.9613112101640E-05 -4.2008867234881E-04 5.9002220818214E-03 -1.3685938468503E-02 + 317 3.1600000000000E+00 2.9692806202411E-05 -9.3521370799033E-05 -3.6181137627437E-04 5.7513012676608E-03 -1.6047820411128E-02 + 318 3.1700000000000E+00 2.8740453611805E-05 -9.6854683767022E-05 -3.0513641232697E-04 5.5802456667059E-03 -1.8115692297375E-02 + 319 3.1800000000000E+00 2.7757572293747E-05 -9.9630132761968E-05 -2.5027070595750E-04 5.3899121073151E-03 -1.9906145951309E-02 + 320 3.1900000000000E+00 2.6749647326022E-05 -1.0186672870167E-04 -1.9739343759678E-04 5.1829934040342E-03 -2.1435389771503E-02 + 321 3.2000000000000E+00 2.5721965161179E-05 -1.0358514235145E-04 -1.4665766340034E-04 4.9620222657085E-03 -2.2719234208360E-02 + 322 3.2100000000000E+00 2.4679598305286E-05 -1.0480745102355E-04 -9.8191896112571E-05 4.7293753412249E-03 -2.3773078715294E-02 + 323 3.2200000000000E+00 2.3627392457666E-05 -1.0555690087037E-04 -5.2101645031464E-05 4.4872773891599E-03 -2.4611900131958E-02 + 324 3.2300000000000E+00 2.2569955942239E-05 -1.0585768438226E-04 -8.4709134506476E-06 4.2378055555951E-03 -2.5250242483069E-02 + 325 3.2400000000000E+00 2.1511651301722E-05 -1.0573473262587E-04 3.2636346818451E-05 3.9828937480883E-03 -2.5702208149184E-02 + 326 3.2500000000000E+00 2.0456588882665E-05 -1.0521352182729E-04 7.1174825497628E-05 3.7243370900183E-03 -2.5981450370144E-02 + 327 3.2600000000000E+00 1.9408622302430E-05 -1.0431989381129E-04 1.0711648831291E-04 3.4637964448858E-03 -2.6101167042104E-02 + 328 3.2700000000000E+00 1.8371345624078E-05 -1.0307988988654E-04 1.4044925752788E-04 3.2028029945510E-03 -2.6074095777077E-02 + 329 3.2800000000000E+00 1.7348092149909E-05 -1.0151959768082E-04 1.7117573791116E-04 2.9427628627578E-03 -2.5912510175048E-02 + 330 3.2900000000000E+00 1.6341934658617E-05 -9.9665010495679E-05 1.9931198971738E-04 2.6849617677366E-03 -2.5628217283444E-02 + 331 3.3000000000000E+00 1.5355687015651E-05 -9.7541898692548E-05 2.2488634765998E-04 2.4305696970745E-03 -2.5232556183942E-02 + 332 3.3100000000000E+00 1.4391906982081E-05 -9.5175692655038E-05 2.4793828734877E-04 2.1806455883222E-03 -2.4736397683587E-02 + 333 3.3200000000000E+00 1.3452900169136E-05 -9.2591376859439E-05 2.6851733785582E-04 1.9361420105196E-03 -2.4150145051734E-02 + 334 3.3300000000000E+00 1.2540724965637E-05 -8.9813394572095E-05 2.8668204172363E-04 1.6979098300725E-03 -2.3483735751164E-02 + 335 3.3400000000000E+00 1.1657198401427E-05 -8.6865562734587E-05 3.0249896084719E-04 1.4667028577907E-03 -2.2746644125902E-02 + 336 3.3500000000000E+00 1.0803902777679E-05 -8.3770996529812E-05 3.1604172935448E-04 1.2431824610786E-03 -2.1947885004094E-02 + 337 3.3600000000000E+00 9.9821930411895E-06 -8.0552043225412E-05 3.2739015174828E-04 1.0279221393991E-03 -2.1096018160164E-02 + 338 3.3700000000000E+00 9.1932047390248E-06 -7.7230224764027E-05 3.3662934721232E-04 8.2141204701065E-04 -2.0199153607271E-02 + 339 3.3800000000000E+00 8.4378625424945E-06 -7.3826188736391E-05 3.4384893824622E-04 6.2406346288529E-04 -1.9264957662120E-02 + 340 3.3900000000000E+00 7.7168891842009E-06 -7.0359667187500E-05 3.4914228427496E-04 4.3621319236747E-04 -1.8300659724440E-02 + 341 3.4000000000000E+00 7.0308148066210E-06 -6.6849442932416E-05 3.5260575836555E-04 2.5812790152707E-04 -1.7313059740177E-02 + 342 3.4100000000000E+00 6.3799865753804E-06 -6.3313322818904E-05 3.5433806742659E-04 9.0008369799932E-05 -1.6308536293448E-02 + 343 3.4200000000000E+00 5.7645785625453E-06 -5.9768117652469E-05 3.5443961403759E-04 -6.8006337367219E-05 -1.5293055287299E-02 + 344 3.4300000000000E+00 5.1846017645965E-06 -5.6229628216133E-05 3.5301189999910E-04 -2.1583478931153E-04 -1.4272179165616E-02 + 345 3.4400000000000E+00 4.6399142645263E-06 -5.2712637135162E-05 3.5015696981352E-04 -3.5344920192004E-04 -1.3251076635358E-02 + 346 3.4500000000000E+00 4.1302314163461E-06 -4.9230906024555E-05 3.4597689389866E-04 -4.8087155251978E-04 -1.2234532834980E-02 + 347 3.4600000000000E+00 3.6551360627037E-06 -4.5797177696931E-05 3.4057328984195E-04 -5.9816979511587E-04 -1.1226959918590E-02 + 348 3.4700000000000E+00 3.2140886796265E-06 -4.2423182886471E-05 3.3404688121297E-04 -7.0545418648795E-04 -1.0232407994811E-02 + 349 3.4800000000000E+00 2.8064374574709E-06 -3.9119651283989E-05 3.2649709236349E-04 -8.0287372047381E-04 -9.2545763953662E-03 + 350 3.4900000000000E+00 2.4314282298169E-06 -3.5896326371121E-05 3.1802167847022E-04 -8.9061267891499E-04 -8.2968252201810E-03 + 351 3.5000000000000E+00 2.0882142550042E-06 -3.2761983853537E-05 3.0871638937554E-04 -9.6888729704282E-04 -7.3621871290437E-03 + 352 3.5100000000000E+00 1.7758657815251E-06 -2.9724453229555E-05 2.9867466625305E-04 -1.0379425497453E-03 -6.4533793326832E-03 + 353 3.5200000000000E+00 1.4933793950879E-06 -2.6790642284224E-05 2.8798736977079E-04 -1.0980490571367E-03 -5.5728157551936E-03 + 354 3.5300000000000E+00 1.2396870993934E-06 -2.3966564111014E-05 2.7674253859806E-04 -1.1495001134021E-03 -4.7226193165966E-03 + 355 3.5400000000000E+00 1.0136651195235E-06 -2.1257366425190E-05 2.6502517701737E-04 -1.1926088384297E-03 -3.9046343079986E-03 + 356 3.5500000000000E+00 8.1414240155744E-07 -1.8667362854290E-05 2.5291707037967E-04 -1.2277054535747E-03 -3.1204388245504E-03 + 357 3.5600000000000E+00 6.3990878705150E-07 -1.6200065927574E-05 2.4049662720288E-04 -1.2551346822772E-03 -2.3713572212468E-03 + 358 3.5700000000000E+00 4.8972285750771E-07 -1.3858221549474E-05 2.2783874662647E-04 -1.2752532743558E-03 -1.6584725641039E-03 + 359 3.5800000000000E+00 3.6231941675248E-07 -1.1643844621824E-05 2.1501470999630E-04 -1.2884276560473E-03 -9.8263903871297E-04 + 360 3.5900000000000E+00 2.5641662679707E-07 -9.5582557130895E-06 2.0209209536587E-04 -1.2950317019535E-03 -3.4449429897546E-04 + 361 3.6000000000000E+00 1.7072275501140E-07 -7.6021183707497E-06 1.8913471358277E-04 -1.2954446322751E-03 2.5552829386671E-04 + 362 3.6100000000000E+00 1.0394256630918E-07 -5.7754770960597E-06 1.7620256492512E-04 -1.2900490292225E-03 8.1718753906151E-04 + 363 3.6200000000000E+00 5.4783310724169E-08 -4.0777955083795E-06 1.6335181477899E-04 -1.2792289769333E-03 1.3404224277034E-03 + 364 3.6300000000000E+00 2.1960352080808E-08 -2.5079948215321E-06 1.5063478756649E-04 -1.2633683172275E-03 1.8253403264792E-03 + 365 3.6400000000000E+00 4.2023895534089E-09 -1.0644921359085E-06 1.3809997724699E-04 -1.2428490254511E-03 2.2722053734769E-03 + 366 3.6500000000000E+00 2.5631609307991E-10 2.5476130945905E-07 1.2579207377032E-04 -1.2180496988691E-03 2.6814270695748E-03 + 367 3.6600000000000E+00 8.8916813853202E-09 1.4522423411147E-06 1.1375200381526E-04 -1.1893441598451E-03 3.0535491190256E-03 + 368 3.6700000000000E+00 2.8904789010502E-08 2.5308184434400E-06 1.0201698516200E-04 -1.1571001681118E-03 3.3892385099176E-03 + 369 3.6800000000000E+00 5.9122416925402E-08 3.4937110116974E-06 9.0620593244500E-05 -1.1216782416179E-03 3.6892748692143E-03 + 370 3.6900000000000E+00 9.8405175524189E-08 4.3444593076585E-06 7.9592839039702E-05 -1.0834305822284E-03 3.9545400976806E-03 + 371 3.7000000000000E+00 1.4565051133074E-07 5.0868852311454E-06 6.8960257214645E-05 -1.0427001033442E-03 4.1860082996715E-03 + 372 3.7100000000000E+00 1.9979535798840E-07 5.7250590700389E-06 5.8746003352836E-05 -9.9981955732876E-04 4.3847360285289E-03 + 373 3.7200000000000E+00 2.5981845707033E-07 6.2632661805194E-06 4.8969959701528E-05 -9.5511075796615E-04 4.5518528403902E-03 + 374 3.7300000000000E+00 3.2474234217628E-07 6.7059748777910E-06 3.9648847809889E-05 -9.0888389683623E-04 4.6885521944755E-03 + 375 3.7400000000000E+00 3.9363501728936E-07 7.0578053455123E-06 3.0796348099148E-05 -8.6143694785292E-04 4.7960826715096E-03 + 376 3.7500000000000E+00 4.6561132137204E-07 7.3234999164219E-06 2.2423224345776E-05 -8.1305515893291E-04 4.8757395584570E-03 + 377 3.7600000000000E+00 5.3983400890339E-07 7.5078944921479E-06 1.4537453402755E-05 -7.6401062530743E-04 4.9288567655902E-03 + 378 3.7700000000000E+00 6.1551454703242E-07 7.6158913761937E-06 7.1443583375807E-06 -7.1456194230353E-04 4.9567991142179E-03 + 379 3.7800000000000E+00 6.9191364954612E-07 7.6524333967064E-06 2.4674495837278E-07 -6.6495393332164E-04 4.9609549750694E-03 + 380 3.7900000000000E+00 7.6834155883738E-07 7.6224794264274E-06 -6.1549594190125E-06 -6.1541744957571E-04 4.9427292722243E-03 + 381 3.8000000000000E+00 8.4415808921467E-07 7.5309813164374E-06 -1.2062565623301E-05 -5.6616923806584E-04 4.9035368533139E-03 + 382 3.8100000000000E+00 9.1877244755464E-07 7.3828621876354E-06 -1.7479981001981E-05 -5.1741187401798E-04 4.8447962155333E-03 + 383 3.8200000000000E+00 9.9164284360620E-07 7.1829962214989E-06 -2.2413067914182E-05 -4.6933375406357E-04 4.7679236076567E-03 + 384 3.8300000000000E+00 1.0622759044515E-06 6.9361897639940E-06 -2.6869501788312E-05 -4.2210914704350E-04 4.6743274770885E-03 + 385 3.8400000000000E+00 1.1302259091503E-06 6.6471639499302E-06 -3.0858630679109E-05 -3.7589829785536E-04 4.5654032935586E-03 + 386 3.8500000000000E+00 1.1950938538540E-06 6.3205386396330E-06 -3.4391335483942E-05 -3.3084758205292E-04 4.4425287135830E-03 + 387 3.8600000000000E+00 1.2565263659354E-06 5.9608177996533E-06 -3.7479892376608E-05 -2.8708970637247E-04 4.3070591061424E-03 + 388 3.8700000000000E+00 1.3142144770419E-06 5.5723762266060E-06 -4.0137837266643E-05 -2.4474395265997E-04 4.1603234206456E-03 + 389 3.8800000000000E+00 1.3678922700380E-06 5.1594476054367E-06 -4.2379832846067E-05 -2.0391646144610E-04 4.0036203942139E-03 + 390 3.8900000000000E+00 1.4173354157919E-06 4.7261139160590E-06 -4.4221538961168E-05 -1.6470055116475E-04 3.8382150991971E-03 + 391 3.9000000000000E+00 1.4623596048628E-06 4.2762960674611E-06 -4.5679485814316E-05 -1.2717707149226E-04 3.6653358078875E-03 + 392 3.9100000000000E+00 1.5028188996469E-06 3.8137458407418E-06 -4.6770951506612E-05 -9.1414784728940E-05 3.4861711878901E-03 + 393 3.9200000000000E+00 1.5386040035973E-06 3.3420389854357E-06 -4.7513842895504E-05 -5.7470775479364E-05 3.3018677980723E-03 + 394 3.9300000000000E+00 1.5696404744032E-06 2.8645695212075E-06 -4.7926581151688E-05 -2.5390882330931E-05 3.1135278942400E-03 + 395 3.9400000000000E+00 1.5958868816428E-06 2.3845451468173E-06 -4.8027991484623E-05 4.7898490991753E-06 2.9222075242515E-03 + 396 3.9500000000000E+00 1.6173329240657E-06 1.9049837265278E-06 -4.7837197479213E-05 3.3046695517227E-05 2.7289149062589E-03 + 397 3.9600000000000E+00 1.6339975216385E-06 1.4287108244246E-06 -4.7373520487129E-05 5.9364771470138E-05 2.5346090837800E-03 + 398 3.9700000000000E+00 1.6459268785288E-06 9.5835819892088E-07 -4.6656383434441E-05 8.3738530727163E-05 2.3401988383400E-03 + 399 3.9800000000000E+00 1.6531925478650E-06 4.9636325464308E-07 -4.5705220259670E-05 1.0617126066614E-04 2.1465418601224E-03 + 400 3.9900000000000E+00 1.6558894839043E-06 4.4969361076968E-08 -4.4539389913538E-05 1.2667456708320E-04 1.9544441555533E-03 + 401 4.0000000000000E+00 1.6541341096897E-06 -3.9377298988681E-07 -4.3178095882239E-05 1.4526785600104E-04 1.7646596877288E-03 + 402 4.0100000000000E+00 1.6480623973590E-06 -8.1800424680566E-07 -4.1640310798466E-05 1.6197781235434E-04 1.5778902354646E-03 + 403 4.0200000000000E+00 1.6378279684055E-06 -1.2260531349435E-06 -3.9944706139865E-05 1.7683787763755E-04 1.3947854594003E-03 + 404 4.0300000000000E+00 1.6236002326766E-06 -1.6164333189202E-06 -3.8109587468431E-05 1.8988773112574E-04 1.2159431653420E-03 + 405 4.0400000000000E+00 1.6055625513792E-06 -1.9878394330479E-06 -3.6152834405636E-05 2.0117277186314E-04 1.0419097521663E-03 + 406 4.0500000000000E+00 1.5839104557174E-06 -2.3391425532275E-06 -3.4091846188536E-05 2.1074360894307E-04 8.7318083225364E-04 + 407 4.0600000000000E+00 1.5588499040051E-06 -2.6693851346492E-06 -3.1943491999228E-05 2.1865555665962E-04 7.1020201477841E-04 + 408 4.0700000000000E+00 1.5305955949641E-06 -2.9777754848399E-06 -2.9724066388209E-05 2.2496813898724E-04 5.5336983873075E-04 + 409 4.0800000000000E+00 1.4993693423084E-06 -3.2636818231014E-06 -2.7449249715647E-05 2.2974460498486E-04 4.0303284413707E-04 + 410 4.0900000000000E+00 1.4653985005629E-06 -3.5266259434996E-06 -2.5134073120147E-05 2.3305145320210E-04 2.5949277401821E-04 + 411 4.1000000000000E+00 1.4289144691056E-06 -3.7662765882459E-06 -2.2792888501517E-05 2.3495797182327E-04 1.2300588821323E-04 + 412 4.1100000000000E+00 1.3901512522087E-06 -3.9824425067273E-06 -2.0439342771542E-05 2.3553578968028E-04 -6.2156119710167E-06 + 413 4.1200000000000E+00 1.3493440963649E-06 -4.1750653031703E-06 -1.8086356656787E-05 2.3485844362044E-04 -1.2800206765300E-04 + 414 4.1300000000000E+00 1.3067282000253E-06 -4.3442120923715E-06 -1.5746107753537E-05 2.3300096143258E-04 -2.4222476162976E-04 + 415 4.1400000000000E+00 1.2625374913390E-06 -4.4900679814244E-06 -1.3430017560363E-05 2.3003945961584E-04 -3.4879423945827E-04 + 416 4.1500000000000E+00 1.2170034918259E-06 -4.6129284869767E-06 -1.1148742608835E-05 2.2605076083834E-04 -4.4765857350131E-04 + 417 4.1600000000000E+00 1.1703542459359E-06 -4.7131918322486E-06 -8.9121691906122E-06 2.2111202637528E-04 -5.3880156420320E-04 + 418 4.1700000000000E+00 1.1228133348875E-06 -4.7913512472090E-06 -6.7294117485373E-06 2.1530040862477E-04 -6.2224090272612E-04 + 419 4.1800000000000E+00 1.0745989658717E-06 -4.8479872594150E-06 -4.6088146386623E-06 2.0869272173084E-04 -6.9802629582907E-04 + 420 4.1900000000000E+00 1.0259231341932E-06 -4.8837599949632E-06 -2.5579570576647E-06 2.0136513001983E-04 -7.6623755929840E-04 + 421 4.2000000000000E+00 9.7699086982340E-07 -4.8994015940151E-06 -5.8366103316260E-07 1.9339285773597E-04 -8.2698270196929E-04 + 422 4.2100000000000E+00 9.2799955118179E-07 -4.8957086626616E-06 1.3079978006354E-06 1.8484991567867E-04 -8.8039598826562E-04 + 423 4.2200000000000E+00 8.7913829947593E-07 -4.8735348898027E-06 3.1116767954383E-06 1.7580884889190E-04 -9.2663600618606E-04 + 424 4.2300000000000E+00 8.3058744483609E-07 -4.8337837985830E-06 4.8227504459762E-06 1.6634050324920E-04 -9.6588373743573E-04 + 425 4.2400000000000E+00 7.8251806096681E-07 -4.7774016404085E-06 6.4372922921619E-06 1.5651381032989E-04 -9.9834063362583E-04 + 426 4.2500000000000E+00 7.3509157567347E-07 -4.7053705354274E-06 7.9520548234920E-06 1.4639559327106E-04 -1.0242267216099E-03 + 427 4.2600000000000E+00 6.8845944334458E-07 -4.6187017640718E-06 9.3644474514748E-06 1.3605038959968E-04 -1.0437787208082E-03 + 428 4.2700000000000E+00 6.4276288670591E-07 -4.5184293270113E-06 1.0672512877013E-05 1.2554029390067E-04 -1.0572481990734E-03 + 429 4.2800000000000E+00 5.9813270163598E-07 -4.4056037463279E-06 1.1874901967656E-05 1.1492481869256E-04 -1.0648997634762E-03 + 430 4.2900000000000E+00 5.5468912004527E-07 -4.2812860867763E-06 1.2970847243652E-05 1.0426077219202E-04 -1.0670092833782E-03 + 431 4.3000000000000E+00 5.1254173496350E-07 -4.1465423092073E-06 1.3960135395187E-05 9.3602155154274E-05 -1.0638621724449E-03 + 432 4.3100000000000E+00 4.7178947778861E-07 -4.0024378484821E-06 1.4843078685115E-05 8.3000073359602E-05 -1.0557517075900E-03 + 433 4.3200000000000E+00 4.3252064938299E-07 -3.8500325070865E-06 1.5620485648725E-05 7.2502667193139E-05 -1.0429774073028E-03 + 434 4.3300000000000E+00 3.9481300129894E-07 -3.6903756594110E-06 1.6293631221849E-05 6.2155057456222E-05 -1.0258434702430E-03 + 435 4.3400000000000E+00 3.5873386216791E-07 -3.5245017068377E-06 1.6864226197465E-05 5.1999305568283E-05 -1.0046572616504E-03 + 436 4.3500000000000E+00 3.2434030910331E-07 -3.3534259032699E-06 1.7334386639320E-05 4.2074389657850E-05 -9.7972787840493E-04 + 437 4.3600000000000E+00 2.9167937891838E-07 -3.1781404436103E-06 1.7706602918288E-05 3.2416194008928E-05 -9.5136476809750E-04 + 438 4.3700000000000E+00 2.6078831687439E-07 -2.9996108685242E-06 1.7983708745047E-05 2.3057512060537E-05 -9.1987641717950E-04 + 439 4.3800000000000E+00 2.3169485957193E-07 -2.8187728053051E-06 1.8168850444808E-05 1.4028062494144E-05 -8.8556911526777E-04 + 440 4.3900000000000E+00 2.0441754990780E-07 -2.6365289722758E-06 1.8265456194658E-05 5.3545169380848E-06 -8.4874577817900E-04 + 441 4.4000000000000E+00 1.7896607909149E-07 -2.4537465262218E-06 1.8277205839511E-05 -2.9394606702352E-06 -8.0970485291309E-04 + 442 4.4100000000000E+00 1.5534165428481E-07 -2.2712546974275E-06 1.8208001069277E-05 -1.0833164183511E-05 -7.6873929129090E-04 + 443 4.4200000000000E+00 1.3353738953138E-07 -2.0898427019966E-06 1.8061936006412E-05 -1.8308785480207E-05 -7.2613559089067E-04 + 444 4.4300000000000E+00 1.1353871343673E-07 -1.9102579805064E-06 1.7843268726321E-05 -2.5351345498364E-05 -6.8217291987577E-04 + 445 4.4400000000000E+00 9.5323795915831E-08 -1.7332046870775E-06 1.7556393236486E-05 -3.1948616754549E-05 -6.3712230456607E-04 + 446 4.4500000000000E+00 7.8863987263195E-08 -1.5593424663158E-06 1.7205812386293E-05 -3.8091038210721E-05 -5.9124589354074E-04 + 447 4.4600000000000E+00 6.4124266866819E-08 -1.3892855062796E-06 1.6796111763072E-05 -4.3771623251137E-05 -5.4479629677145E-04 + 448 4.4700000000000E+00 5.1063703954746E-08 -1.2236018247697E-06 1.6331934265429E-05 -4.8985860978255E-05 -4.9801598711698E-04 + 449 4.4800000000000E+00 3.9635919647540E-08 -1.0628128277506E-06 1.5817955996610E-05 -5.3731612445145E-05 -4.5113678082527E-04 + 450 4.4900000000000E+00 2.9789554556925E-08 -9.0739309353129E-07 1.5258863074065E-05 -5.8009001724699E-05 -4.0437938226811E-04 + 451 4.5000000000000E+00 2.1468739130227E-08 -7.5777037747217E-07 1.4659329448895E-05 -6.1820302507495E-05 -3.5795299314280E-04 + 452 4.5100000000000E+00 1.4613558083269E-08 -6.1432584652849E-07 1.4023996144933E-05 -6.5169821863607E-05 -3.1205499408188E-04 + 453 4.5200000000000E+00 9.1605163179659E-09 -4.7739450459904E-07 1.3357451418651E-05 -6.8063780338807E-05 -2.6687068346156E-04 + 454 4.5300000000000E+00 5.0429975458954E-09 -3.4726581338190E-07 1.2664212232071E-05 -7.0510190114523E-05 -2.2257308027445E-04 + 455 4.5400000000000E+00 2.1917137742454E-09 -2.2418449493323E-07 1.1948707050100E-05 -7.2518731860514E-05 -1.7932278852647E-04 + 456 4.5500000000000E+00 5.3515120225579E-10 -1.0835149680195E-07 1.1215259638152E-05 -7.4100629514435E-05 -1.3726791423013E-04 + 457 4.5600000000000E+00 2.2899938158366E-16 7.4886115989308E-11 1.0468074348354E-05 -7.5268525584863E-05 -9.6544041591059E-05 + 458 4.5700000000000E+00 5.1157524206084E-10 1.0097774876589E-07 9.7112225814047E-06 -7.6036356135129E-05 -5.7274260233920E-05 + 459 4.5800000000000E+00 1.9942248567383E-09 1.9428018135984E-07 8.9486303521853E-06 -7.6419225499146E-05 -1.9569240347976E-05 + 460 4.5900000000000E+00 4.3717208057623E-09 2.7994376323326E-07 8.1840673580973E-06 -7.6433283460352E-05 1.6472641528369E-05 + 461 4.6000000000000E+00 7.5676364201263E-09 3.5796694694396E-07 7.4211370823418E-06 -7.6095602764118E-05 5.0765134416708E-05 + 462 4.6100000000000E+00 1.1505708049209E-08 4.2838335015571E-07 6.6632681277896E-06 -7.5424058620275E-05 8.3233902660566E-05 + 463 4.6200000000000E+00 1.6110175081493E-08 4.9125997474955E-07 5.9137068712924E-06 -7.4437211424114E-05 1.1381627577180E-04 + 464 4.6300000000000E+00 2.1306107077168E-08 5.4669534538265E-07 5.1755111172161E-06 -7.3154190882291E-05 1.4246096260465E-04 + 465 4.6400000000000E+00 2.7019708814339E-08 5.9481759956612E-07 4.4515449847979E-06 -7.1594583965527E-05 1.6912773192761E-04 + 466 4.6500000000000E+00 3.3178604922428E-08 6.3578253556330E-07 3.7444749287811E-06 -6.9778326486717E-05 1.9378706246147E-04 + 467 4.6600000000000E+00 3.9712109655573E-08 6.6977160817762E-07 3.0567667054277E-06 -6.7725597035258E-05 2.1641976403641E-04 + 468 4.6700000000000E+00 4.6551471184676E-08 6.9698992063487E-07 2.3906835039337E-06 -6.5456716271787E-05 2.3701657502116E-04 + 469 4.6800000000000E+00 5.3630097397611E-08 7.1766419598716E-07 1.7482850258791E-06 -6.2992049906944E-05 2.5557773700022E-04 + 470 4.6900000000000E+00 6.0883764869187E-08 7.3204072677488E-07 1.1314274470408E-06 -6.0351915018597E-05 2.7211254782854E-04 + 471 4.7000000000000E+00 6.8250801383186E-08 7.4038335988279E-07 5.4176440044503E-07 -5.7556492689877E-05 2.8663890117690E-04 + 472 4.7100000000000E+00 7.5672252235760E-08 7.4297147431817E-07 -1.9251254859374E-08 -5.4625744157712E-05 2.9918280921620E-04 + 473 4.7200000000000E+00 8.3092027022649E-08 7.4009797661328E-07 -5.5036485677579E-07 -5.1579331596471E-05 3.0977791273319E-04 + 474 4.7300000000000E+00 9.0457022848343E-08 7.3206735024885E-07 -1.0505165533098E-06 -4.8436545044639E-05 3.1846498548614E-04 + 475 4.7400000000000E+00 9.7717231637446E-08 7.1919371790835E-07 -1.5188372409627E-06 -4.5216233170146E-05 3.2529142785224E-04 + 476 4.7500000000000E+00 1.0482582748457E-07 7.0179895416299E-07 -1.9546438320929E-06 -4.1936739408241E-05 3.3031075688699E-04 + 477 4.7600000000000E+00 1.1173923350954E-07 6.8021086446046E-07 -2.3574339032218E-06 -3.8615843893113E-05 3.3358209680546E-04 + 478 4.7700000000000E+00 1.1841717352625E-07 6.5476139429353E-07 -2.7268797842731E-06 -3.5270709426163E-05 3.3516966451120E-04 + 479 4.7800000000000E+00 1.2482270455013E-07 6.2578491683052E-07 -3.0628221439306E-06 -3.1917833223943E-05 3.3514226019674E-04 + 480 4.7900000000000E+00 1.3092223195801E-07 5.9361659334788E-07 -3.3652631234509E-06 -2.8573003978479E-05 3.3357276309073E-04 + 481 4.8000000000000E+00 1.3668551055275E-07 5.5859077841961E-07 -3.6343590303101E-06 -2.5251263021004E-05 3.3053762751548E-04 + 482 4.8100000000000E+00 1.4208562835386E-07 5.2103952552757E-07 -3.8704127127953E-06 -2.1966871345353E-05 3.2611639192858E-04 + 483 4.8200000000000E+00 1.4709897604681E-07 4.8129116759940E-07 -4.0738656251878E-06 -1.8733281395016E-05 3.2039119654577E-04 + 484 4.8300000000000E+00 1.5170520377590E-07 4.3966895386620E-07 -4.2452895724320E-06 -1.5563112890872E-05 3.1344630598345E-04 + 485 4.8400000000000E+00 1.5588716341378E-07 3.9648980230338E-07 -4.3853783258655E-06 -1.2468134297621E-05 3.0536765166812E-04 + 486 4.8500000000000E+00 1.5963083923770E-07 3.5206312602957E-07 -4.4949390471172E-06 -9.4592484849619E-06 2.9624238520671E-04 + 487 4.8600000000000E+00 1.6292526768042E-07 3.0668972438520E-07 -4.5748835087134E-06 -6.5464822438310E-06 2.8615844083032E-04 + 488 4.8700000000000E+00 1.6576244591779E-07 2.6066079814381E-07 -4.6262193716213E-06 -3.7389809694973E-06 2.7520412312946E-04 + 489 4.8800000000000E+00 1.6813723128167E-07 2.1425703349766E-07 -4.6500413558341E-06 -1.0450069375890E-06 2.6346770668020E-04 + 490 4.8900000000000E+00 1.7004723174724E-07 1.6774776121838E-07 -4.6475223455306E-06 1.5280587521760E-06 2.5103704959348E-04 + 491 4.9000000000000E+00 1.7149268891152E-07 1.2139023452206E-07 -4.6199046866681E-06 3.9737098925578E-06 2.3799923434086E-04 + 492 4.9100000000000E+00 1.7247635382994E-07 7.5428975130048E-08 -4.5684914669578E-06 6.2863057257823E-06 2.2444022229723E-04 + 493 4.9200000000000E+00 1.7300335634681E-07 3.0095198495443E-08 -4.4946378564538E-06 8.4610582356847E-06 2.1044452564435E-04 + 494 4.9300000000000E+00 1.7308107026511E-07 -1.4393652034629E-08 -4.3997427439426E-06 1.0494015967472E-05 1.9609490707063E-04 + 495 4.9400000000000E+00 1.7271897335531E-07 -5.7834304246042E-08 -4.2852404390245E-06 1.2382045129052E-05 1.8147209473173E-04 + 496 4.9500000000000E+00 1.7192850337753E-07 -1.0003797806107E-07 -4.1525925418980E-06 1.4122807959438E-05 1.6665451668356E-04 + 497 4.9600000000000E+00 1.7072291293379E-07 -1.4083060927735E-07 -4.0032801889176E-06 1.5714738470159E-05 1.5171806279222E-04 + 498 4.9700000000000E+00 1.6911712106499E-07 -1.8005300994077E-07 -3.8387964344521E-06 1.7157015939988E-05 1.3673586279133E-04 + 499 4.9800000000000E+00 1.6712756329205E-07 -2.1756095569995E-07 -3.6606388863879E-06 1.8449536276445E-05 1.2177808477370E-04 + 500 4.9900000000000E+00 1.6477204311371E-07 -2.5322518892139E-07 -3.4703027760553E-06 1.9592881561070E-05 1.0691176014969E-04 + 501 5.0000000000000E+00 1.6206958202970E-07 -2.8693136364639E-07 -3.2692742215656E-06 2.0588287834424E-05 9.2200624992179E-05 + 502 5.0100000000000E+00 1.5904027019841E-07 -3.1857992552503E-07 -3.0590238070674E-06 2.1437611369304E-05 7.7704981698271E-05 + 503 5.0200000000000E+00 1.5570512082262E-07 -3.4808592142746E-07 -2.8410006360944E-06 2.2143293895147E-05 6.3481585305332E-05 + 504 5.0300000000000E+00 1.5208592467143E-07 -3.7537875752923E-07 -2.6166266215574E-06 2.2708326547619E-05 4.9583546651532E-05 + 505 5.0400000000000E+00 1.4820510707008E-07 -4.0040190236728E-07 -2.3872911296530E-06 2.3136212906766E-05 3.6060255842211E-05 + 506 5.0500000000000E+00 1.4408559054915E-07 -4.2311253407164E-07 -2.1543461205187E-06 2.3430931706107E-05 2.2957329420544E-05 + 507 5.0600000000000E+00 1.3975065903486E-07 -4.4348114376265E-07 -1.9191015549611E-06 2.3596898736770E-05 1.0316562866375E-05 + 508 5.0700000000000E+00 1.3522382590740E-07 -4.6149109488143E-07 -1.6828211700271E-06 2.3638928382395E-05 -1.8241184517063E-06 + 509 5.0800000000000E+00 1.3052870932308E-07 -4.7713814157169E-07 -1.4467187583796E-06 2.3562195509694E-05 -1.3430658477840E-05 + 510 5.0900000000000E+00 1.2568891025068E-07 -4.9042991160895E-07 -1.2119547298912E-06 2.3372196964641E-05 -2.4472807987984E-05 + 511 5.1000000000000E+00 1.2072789530947E-07 -5.0138535620232E-07 -9.7963303675111E-07 2.3074713079155E-05 -3.4923770963793E-05 + 512 5.1100000000000E+00 1.1566888815403E-07 -5.1003417395441E-07 -7.5079859467515E-07 2.2675770080200E-05 -4.4760486322959E-05 + 513 5.1200000000000E+00 1.1053476449897E-07 -5.1641620808566E-07 -5.2643499009253E-07 2.2181602754026E-05 -5.3963589399336E-05 + 514 5.1300000000000E+00 1.0534795242303E-07 -5.2058082056512E-07 -3.0746252941532E-07 2.1598620367368E-05 -6.2519932845525E-05 + 515 5.1400000000000E+00 1.0013034217504E-07 -5.2258625559693E-07 -9.4736762266833E-08 2.0933369356196E-05 -7.0418905755270E-05 + 516 5.1500000000000E+00 9.4903200292840E-08 -5.2249898509828E-07 1.1095271674995E-07 2.0192503426535E-05 -7.7653710465784E-05 + 517 5.1600000000000E+00 8.9687089074662E-08 -5.2039303950519E-07 3.0888315660940E-07 1.9382702829006E-05 -8.4211136786075E-05 + 518 5.1700000000000E+00 8.4501796161126E-08 -5.1634934303960E-07 4.9839910739860E-07 1.8510698878800E-05 -9.0086187656359E-05 + 519 5.1800000000000E+00 7.9366268853558E-08 -5.1045503941860E-07 6.7891267465125E-07 1.7583152077293E-05 -9.5288495542508E-05 + 520 5.1900000000000E+00 7.4298553540561E-08 -5.0280280922821E-07 8.4990312509839E-07 1.6607022144777E-05 -9.9807269760031E-05 + 521 5.2000000000000E+00 6.9315745489854E-08 -4.9349020663139E-07 1.0109167972506E-06 1.5589047639492E-05 -1.0365624229057E-04 + 522 5.2100000000000E+00 6.4433943433438E-08 -4.8261899366981E-07 1.1615647837340E-06 1.4536101750107E-05 -1.0668021014405E-04 + 523 5.2200000000000E+00 5.9668209130859E-08 -4.7029447223966E-07 1.3015278698610E-06 1.3453892152803E-05 -1.0925285511019E-04 + 524 5.2300000000000E+00 5.5032536745816E-08 -4.5662484721742E-07 1.4305487981907E-06 1.2348315495650E-05 -1.1149910165614E-04 + 525 5.2400000000000E+00 5.0539827013660E-08 -4.4172059378903E-07 1.5484427978174E-06 1.1226767975738E-05 -1.1430732472086E-04 + 526 5.2500000000000E+00 4.6201866436911E-08 -4.2569382994574E-07 1.6550546441255E-06 1.0093297680912E-05 -1.1586649184300E-04 + 527 5.2600000000000E+00 4.2029314797304E-08 -4.0865772500204E-07 1.7502968651695E-06 8.9534961118780E-06 -1.1501695118054E-04 + 528 5.2700000000000E+00 3.8031697744106E-08 -3.9072579154267E-07 1.8341284850172E-06 7.7992309611824E-06 -1.0900995683392E-04 + 529 5.2800000000000E+00 3.4217404082395E-08 -3.7201175252824E-07 1.9066325567192E-06 6.6602348689109E-06 -1.0248491835833E-04 + 530 5.2900000000000E+00 3.0593689796362E-08 -3.5262868512932E-07 1.9679536930143E-06 5.5640308220428E-06 -1.0089316733208E-04 + 531 5.3000000000000E+00 2.7166687139602E-08 -3.3268922850738E-07 2.0181219384375E-06 4.5726069097233E-06 -1.1021805442650E-04 + 532 5.3100000000000E+00 2.3941417953709E-08 -3.1230257078419E-07 2.0574365285453E-06 3.6121038959968E-06 -1.2634874981982E-04 + 533 5.3200000000000E+00 2.0921812201779E-08 -2.9157487935963E-07 2.0863171113048E-06 2.5291037122300E-06 -1.3758527917053E-04 + 534 5.3300000000000E+00 1.8110731191971E-08 -2.7061008710179E-07 2.1058388218173E-06 1.1788244423796E-06 -1.3497853009327E-04 + 535 5.3400000000000E+00 1.5509994442313E-08 -2.4951248494997E-07 2.1158373087327E-06 -3.8431072736680E-07 -1.1306336162260E-04 + 536 5.3500000000000E+00 1.3120410472121E-08 -2.2838988177477E-07 2.1128716451737E-06 -1.6754946240811E-06 -7.3307074876541E-05 + 537 5.3600000000000E+00 1.0941874891472E-08 -2.0733511564415E-07 2.0950001869168E-06 -2.3705987896701E-06 -2.0350033591651E-05 + 538 5.3700000000000E+00 8.9734583313283E-09 -1.8641995869890E-07 2.0599070667153E-06 -2.2313144538584E-06 3.9644405221822E-05 + 539 5.3800000000000E+00 7.2126244210379E-09 -1.6579380067613E-07 2.0248756086060E-06 -1.7132140881949E-06 6.0272539240771E-05 + 540 5.3900000000000E+00 5.6564366918718E-09 -1.4553950935344E-07 1.9983783174265E-06 -1.2859211183696E-06 1.4941652145019E-05 + 541 5.4000000000000E+00 4.3015605973097E-09 -1.2592464027824E-07 1.9937667421163E-06 -1.2732367372749E-06 -1.3379355671290E-04 + 542 5.4100000000000E+00 3.1437463730403E-09 -1.0655775170044E-07 1.9856189003378E-06 -2.7013231159141E-06 -3.2667057733097E-04 + 543 5.4200000000000E+00 2.1783068178851E-09 -8.7318444614341E-08 1.9518788514054E-06 -6.1438858301921E-06 -5.1139268940989E-04 + 544 5.4300000000000E+00 1.3949513724961E-09 -6.7948180474695E-08 1.8697152868545E-06 -1.2329207577603E-05 -6.2811080105596E-04 + 545 5.4400000000000E+00 7.9315141160048E-10 -4.9319942641602E-08 1.7220815578159E-06 -1.9878033813438E-05 -6.3906672668722E-04 + 546 5.4500000000000E+00 3.6884136016365E-10 -3.2551861409292E-08 1.5013104900347E-06 -2.6893563608503E-05 -5.2608692268020E-04 + 547 5.4600000000000E+00 1.1663926729099E-10 -1.8755959564449E-08 1.2029117031998E-06 -3.1405961147770E-05 -2.7717709114935E-04 + 548 5.4700000000000E+00 7.3220254443294E-12 -8.5481751853887E-09 8.5244932903759E-07 -3.2312837703632E-05 6.5932038219893E-05 + 549 5.4800000000000E+00 -1.4506905674577E-11 -1.8327381617769E-09 5.0673807352928E-07 -2.9781867632440E-05 4.0663620619005E-04 + 550 5.4900000000000E+00 1.1065059939086E-12 1.6293767220058E-09 2.1690987515593E-07 -2.4172365237800E-05 6.5775490910960E-04 + 551 5.5000000000000E+00 7.1957896452494E-12 2.3518542870603E-09 2.9441340774737E-08 -1.6285413000202E-05 7.4067484079938E-04 + 552 5.5100000000000E+00 7.4293793985358E-12 1.5030020061227E-09 -7.2212124956044E-08 -8.0196718629374E-06 6.9033843815550E-04 + 553 5.5200000000000E+00 8.6533695138881E-13 1.1073230934656E-10 -1.0123463780415E-07 -9.7319558313507E-07 5.3589608624898E-04 + 554 5.5300000000000E+00 2.9094155402658E-13 -5.3409833506878E-10 -8.4400018129776E-08 2.8385266121138E-06 3.2828187073061E-04 + 555 5.5400000000000E+00 1.5483874123784E-13 -6.0859023376677E-10 -4.2244187823544E-08 4.0753078363853E-06 1.1388939286389E-04 + 556 5.5500000000000E+00 2.7783393297853E-15 -2.8916942923655E-10 3.1409753513902E-09 3.4327833373741E-06 -6.1834036281783E-05 + 557 5.5600000000000E+00 -3.2674499575917E-13 -3.7603529568553E-11 2.7811752151663E-08 2.0804163866073E-06 -1.5028577091524E-04 + 558 5.5700000000000E+00 -5.5459193516679E-13 3.2451173920012E-11 2.8363711654801E-08 6.8548792024475E-07 -1.5264319251038E-04 + 559 5.5800000000000E+00 -3.3881611106834E-13 3.2628912663700E-11 1.4969941699027E-08 -4.7451193984815E-07 -1.0263777543924E-04 + 560 5.5900000000000E+00 0.0000000000000E+00 3.3767728001276E-12 -1.5146449349685E-10 -1.0794043582871E-06 -3.7823763989778E-05 + 561 5.6000000000000E+00 0.0000000000000E+00 9.4717537816936E-12 -4.4143663816171E-09 -1.0080109000333E-06 4.2437295910045E-06 + 562 5.6100000000000E+00 0.0000000000000E+00 6.9662963351447E-12 -4.1210448793789E-09 -5.4052628710934E-07 2.9369782110673E-05 + 563 5.6200000000000E+00 0.0000000000000E+00 6.4376046665684E-13 -8.4454519955145E-10 4.3906453208343E-08 3.5769618267005E-05 + 564 5.6300000000000E+00 0.0000000000000E+00 -2.1551929639570E-12 4.4574152860536E-11 2.5561755488592E-07 2.9637142361316E-05 + 565 5.6400000000000E+00 0.0000000000000E+00 -2.4855988871580E-12 3.0269239343047E-10 2.4329370313615E-07 1.4933667124808E-05 + 566 5.6500000000000E+00 0.0000000000000E+00 -1.0001719040109E-12 1.9056769714665E-10 9.5252139955905E-08 -1.5924071087034E-06 + 567 5.6600000000000E+00 0.0000000000000E+00 1.4821343005824E-13 8.1242027002945E-11 -1.8517813829540E-08 -1.0717822194258E-05 + 568 5.6700000000000E+00 0.0000000000000E+00 2.7770226048885E-13 8.5577920031169E-11 -4.1863621084831E-08 -1.0419544859972E-05 + 569 5.6800000000000E+00 0.0000000000000E+00 1.8921645101118E-13 4.5526829078417E-11 -3.0421544755365E-08 -5.1597280225100E-06 + 570 5.6900000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -3.7215453959010E-12 -3.3183164470669E-09 1.0926862840118E-06 + 571 5.7000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -2.1005719960218E-11 7.1960930428364E-10 2.5512843889968E-06 + 572 5.7100000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -1.9594589014840E-11 2.1945084948266E-09 2.1582928443099E-06 + 573 5.7200000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -4.9817466165161E-12 1.0578117466502E-09 5.8187815913417E-07 + 574 5.7300000000000E+00 0.0000000000000E+00 0.0000000000000E+00 1.7465650850184E-12 7.5411678426017E-10 -2.1826975260581E-07 + 575 5.7400000000000E+00 0.0000000000000E+00 0.0000000000000E+00 2.5139549233218E-12 7.0412692791175E-10 -3.6224914214192E-07 + 576 5.7500000000000E+00 0.0000000000000E+00 0.0000000000000E+00 1.4190691964767E-12 3.1139892215040E-10 -2.2484137455386E-07 + 577 5.7600000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -4.1845701242275E-14 -8.4479338359746E-11 -2.0837694360313E-08 + 578 5.7700000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -1.3088478506061E-13 -1.9364319184594E-10 7.8288905340933E-09 + 579 5.7800000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -1.1480437022639E-13 -1.5562081533134E-10 1.6871756921309E-08 + 580 5.7900000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -1.9141196533226E-14 -2.4564506180686E-11 7.1371701670775E-09 + 581 5.8000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 1.9250975743002E-11 7.0100500150980E-09 + 582 5.8100000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 2.4572052754407E-11 6.0357710457226E-09 + 583 5.8200000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 1.2523814562574E-11 2.3664629010087E-09 + 584 5.8300000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -6.8751033536732E-13 -9.3582002228989E-10 + 585 5.8400000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -1.7765994132252E-12 -1.7538817581140E-09 + 586 5.8500000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -1.4821184587610E-12 -1.3324356477270E-09 + 587 5.8600000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -2.0443503404030E-13 -1.6381191710057E-10 + 588 5.8700000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 5.0335789862651E-14 1.9424153136281E-10 + 589 5.8800000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 6.5265402948415E-14 2.3622022618044E-10 + 590 5.8900000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 3.4364634209576E-14 1.1985136279837E-10 + 591 5.9000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -7.8061296565361E-12 + 592 5.9100000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -2.0675473604723E-11 + 593 5.9200000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -1.7632119695098E-11 + 594 5.9300000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -3.2663318280309E-12 + 595 5.9400000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 8.3868060024559E-13 + 596 5.9500000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 1.1491600165116E-12 + 597 5.9600000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 6.6541701479568E-13 + 598 5.9700000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -8.1227092968016E-15 + 599 5.9800000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -2.9313981203294E-14 + 600 5.9900000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -2.8026838005393E-14 + 1 0.0000000000000E+00 8.6492087511576E-03 7.5898950798268E+01 1.8182964717041E+04 + 2 1.0000000000000E-02 8.6685331430122E-03 5.7548082370848E+01 1.3844112022512E+04 + 3 2.0000000000000E-02 8.7265246887720E-03 4.3586713328548E+01 1.0610597434208E+04 + 4 3.0000000000000E-02 8.8232384369704E-03 3.2839757225619E+01 8.1612268195679E+03 + 5 4.0000000000000E-02 8.9587658769047E-03 2.4550591844940E+01 6.2914344955091E+03 + 6 5.0000000000000E-02 9.1332345557351E-03 1.8181318747892E+01 4.8599856052453E+03 + 7 6.0000000000000E-02 9.3468075437353E-03 1.3318088324809E+01 3.7624359065834E+03 + 8 7.0000000000000E-02 9.5996827507556E-03 9.6360345233155E+00 2.9200893248911E+03 + 9 8.0000000000000E-02 9.8920920969573E-03 6.8783634318632E+00 2.2731936239226E+03 + 10 9.0000000000000E-02 1.0224300541455E-02 4.8415521791725E+00 1.7761919148744E+03 + 11 1.0000000000000E-01 1.0596604973079E-02 3.3641775581878E+00 1.3942558689869E+03 + 12 1.1000000000000E-01 1.1009332968024E-02 2.3182557500211E+00 1.1007057721649E+03 + 13 1.2000000000000E-01 1.1462841419657E-02 1.6024416906498E+00 8.7507203208413E+02 + 14 1.3000000000000E-01 1.1957515046225E-02 1.1366493180986E+00 7.0163026657095E+02 + 15 1.4000000000000E-01 1.2493764782630E-02 8.5777485969639E-01 5.6828980011358E+02 + 16 1.5000000000000E-01 1.3072026062808E-02 7.1628473524584E-01 4.6574760562645E+02 + 17 1.6000000000000E-01 1.3692756999557E-02 6.7348603737343E-01 3.8684253830092E+02 + 18 1.7000000000000E-01 1.4356436468958E-02 6.9933901406702E-01 3.2606125463045E+02 + 19 1.8000000000000E-01 1.5063562106716E-02 7.7070182241027E-01 2.7915936587647E+02 + 20 1.9000000000000E-01 1.5814648223932E-02 8.6992083583428E-01 2.4287037940507E+02 + 21 2.0000000000000E-01 1.6610223649912E-02 9.8369718922413E-01 2.1468170287545E+02 + 22 2.1000000000000E-01 1.7450829509682E-02 1.1021740368940E+00 1.9266204058085E+02 + 23 2.2000000000000E-01 1.8337016943899E-02 1.2182007197101E+00 1.7532831560770E+02 + 24 2.3000000000000E-01 1.9269344778762E-02 1.3267401671993E+00 1.6154308502927E+02 + 25 2.4000000000000E-01 2.0248377153498E-02 1.4243938149977E+00 1.5043550162417E+02 + 26 2.5000000000000E-01 2.1274681112826E-02 1.5090235409282E+00 1.4134042574400E+02 + 27 2.6000000000000E-01 2.2348824171650E-02 1.5794530552868E+00 1.3375147982320E+02 + 28 2.7000000000000E-01 2.3471371859025E-02 1.6352330425239E+00 1.2728477940860E+02 + 29 2.8000000000000E-01 2.4642885248216E-02 1.6764563128715E+00 1.2165083517203E+02 + 30 2.9000000000000E-01 2.5863918479405E-02 1.7036117651392E+00 1.1663273414796E+02 + 31 3.0000000000000E-01 2.7135016281310E-02 1.7174687334530E+00 1.1206918444468E+02 + 32 3.1000000000000E-01 2.8456711497715E-02 1.7189856176794E+00 1.0784135433519E+02 + 33 3.2000000000000E-01 2.9829522624566E-02 1.7092382559428E+00 1.0386268061360E+02 + 34 3.3000000000000E-01 3.1253951363016E-02 1.6893644320109E+00 1.0007099773270E+02 + 35 3.4000000000000E-01 3.2730480193438E-02 1.6605215144285E+00 9.6422475144848E+01 + 36 3.5000000000000E-01 3.4259569975168E-02 1.6238546966536E+00 9.2886959127906E+01 + 37 3.6000000000000E-01 3.5841657576397E-02 1.5804737229338E+00 8.9444403132058E+01 + 38 3.7000000000000E-01 3.7477153538350E-02 1.5314363547450E+00 8.6082140650899E+01 + 39 3.8000000000000E-01 3.9166439777625E-02 1.4777371531793E+00 8.2792809666863E+01 + 40 3.9000000000000E-01 4.0909867330300E-02 1.4203004222736E+00 7.9572780611711E+01 + 41 4.0000000000000E-01 4.2707754141165E-02 1.3599763805148E+00 7.6420973029725E+01 + 42 4.1000000000000E-01 4.4560382901260E-02 1.2975398090408E+00 7.3337971859465E+01 + 43 4.2000000000000E-01 4.6467998936689E-02 1.2336905723784E+00 7.0325374169284E+01 + 44 4.3000000000000E-01 4.8430808151525E-02 1.1690555272853E+00 6.7385312627638E+01 + 45 4.4000000000000E-01 5.0448975027512E-02 1.1041914327081E+00 6.4520113988549E+01 + 46 4.5000000000000E-01 5.2522620683159E-02 1.0395885532884E+00 6.1732060210401E+01 + 47 4.6000000000000E-01 5.4651820994746E-02 9.7567471361306E-01 5.9023227102674E+01 + 48 4.7000000000000E-01 5.6836604781750E-02 9.1281961318296E-01 5.6395381070225E+01 + 49 4.8000000000000E-01 5.9076952059157E-02 8.5133925500690E-01 5.3849918952442E+01 + 50 4.9000000000000E-01 6.1372792359156E-02 7.9150037554519E-01 5.1387839408900E+01 + 51 5.0000000000000E-01 6.3724003124753E-02 7.3352479185273E-01 4.9009736996539E+01 + 52 5.1000000000000E-01 6.6130408177894E-02 6.7759360437747E-01 4.6715812181533E+01 + 53 5.2000000000000E-01 6.8591776264764E-02 6.2385121192990E-01 4.4505892161115E+01 + 54 5.3000000000000E-01 7.1107819681032E-02 5.7240910966399E-01 4.2379458637858E+01 + 55 5.4000000000000E-01 7.3678192979908E-02 5.2334945217457E-01 4.0335679670512E+01 + 56 5.5000000000000E-01 7.6302491765990E-02 4.7672837258211E-01 3.8373443483562E+01 + 57 5.6000000000000E-01 7.8980251578006E-02 4.3257905521061E-01 3.6491392701015E+01 + 58 5.7000000000000E-01 8.1710946863656E-02 3.9091456455448E-01 3.4687957916735E+01 + 59 5.8000000000000E-01 8.4493990049887E-02 3.5173043699648E-01 3.2961389853995E+01 + 60 5.9000000000000E-01 8.7328730712023E-02 3.1500704444450E-01 3.1309789624407E+01 + 61 6.0000000000000E-01 9.0214454845264E-02 2.8071174091872E-01 2.9731136789464E+01 + 62 6.1000000000000E-01 9.3150384242152E-02 2.4880080431823E-01 2.8223315071130E+01 + 63 6.2000000000000E-01 9.6135675979635E-02 2.1922118627575E-01 2.6784135662581E+01 + 64 6.3000000000000E-01 9.9169422019389E-02 1.9191208328604E-01 2.5411358165286E+01 + 65 6.4000000000000E-01 1.0225064892509E-01 1.6680634226584E-01 2.4102709230998E+01 + 66 6.5000000000000E-01 1.0537831770022E-01 1.4383171344696E-01 2.2855899022410E+01 + 67 6.6000000000000E-01 1.0855132375004E-01 1.2291196308122E-01 2.1668635628383E+01 + 68 6.7000000000000E-01 1.1176849697108E-01 1.0396785789639E-01 2.0538637582135E+01 + 69 6.8000000000000E-01 1.1502860197160E-01 8.6918032624176E-02 1.9463644636048E+01 + 70 6.9000000000000E-01 1.1833033842607E-01 7.1679751256327E-02 1.8441426946850E+01 + 71 7.0000000000000E-01 1.2167234156654E-01 5.8169571995292E-02 1.7469792821346E+01 + 72 7.1000000000000E-01 1.2505318281373E-01 4.6303925171861E-02 1.6546595166693E+01 + 73 7.2000000000000E-01 1.2847137054994E-01 3.5999612715368E-02 1.5669736781484E+01 + 74 7.3000000000000E-01 1.3192535103596E-01 2.7174237094128E-02 1.4837174615052E+01 + 75 7.4000000000000E-01 1.3541350947350E-01 1.9746567001255E-02 1.4046923113154E+01 + 76 7.5000000000000E-01 1.3893417121438E-01 1.3636846449018E-02 1.3297056758700E+01 + 77 7.6000000000000E-01 1.4248560311708E-01 8.7670533567250E-03 1.2585711906897E+01 + 78 7.7000000000000E-01 1.4606601505105E-01 5.0611131745418E-03 1.1911088005111E+01 + 79 7.8000000000000E-01 1.4967356154832E-01 2.4450725792234E-03 1.1271448279079E+01 + 80 7.9000000000000E-01 1.5330634360156E-01 8.4723780763307E-04 1.0665119958934E+01 + 81 8.0000000000000E-01 1.5696241060725E-01 1.9828175920176E-04 1.0090494111331E+01 + 82 8.1000000000000E-01 1.6063976245176E-01 4.3132359808715E-04 9.5460251361205E+00 + 83 8.2000000000000E-01 1.6433635173780E-01 1.4819842182580E-03 9.0302299802279E+00 + 84 8.3000000000000E-01 1.6805008614782E-01 3.2884205983285E-03 8.5416871151734E+00 + 85 8.4000000000000E-01 1.7177883094043E-01 5.7913417659188E-03 8.0790353193568E+00 + 86 8.5000000000000E-01 1.7552041157535E-01 8.9340088117211E-03 7.6409723012677E+00 + 87 8.6000000000000E-01 1.7927261646155E-01 1.2662221139403E-02 7.2262531953980E+00 + 88 8.7000000000000E-01 1.8303319982268E-01 1.6924290907114E-02 6.8336889586412E+00 + 89 8.8000000000000E-01 1.8679988467342E-01 2.1671007407768E-02 6.4621446913872E+00 + 90 8.9000000000000E-01 1.9057036589964E-01 2.6855592946811E-02 6.1105379043249E+00 + 91 9.0000000000000E-01 1.9434231343452E-01 3.2433651605955E-02 5.7778367491090E+00 + 92 9.1000000000000E-01 1.9811337552261E-01 3.8363112127921E-02 5.4630582285084E+00 + 93 9.2000000000000E-01 2.0188118206302E-01 4.4604166019045E-02 5.1652663994001E+00 + 94 9.3000000000000E-01 2.0564334802239E-01 5.1119201842062E-02 4.8835705799775E+00 + 95 9.4000000000000E-01 2.0939747690813E-01 5.7872736559509E-02 4.6171235707807E+00 + 96 9.5000000000000E-01 2.1314116429165E-01 6.4831344687400E-02 4.3651198976060E+00 + 97 9.6000000000000E-01 2.1687200137139E-01 7.1963585928340E-02 4.1267940829897E+00 + 98 9.7000000000000E-01 2.2058757856462E-01 7.9239931871725E-02 3.9014189517697E+00 + 99 9.8000000000000E-01 2.2428548911738E-01 8.6632692275554E-02 3.6883039751864E+00 + 100 9.9000000000000E-01 2.2796333272100E-01 9.4115941378420E-02 3.4867936570778E+00 + 101 1.0000000000000E+00 2.3161871912433E-01 1.0166544463115E-01 3.2962659649382E+00 + 102 1.0100000000000E+00 2.3524927172995E-01 1.0925858618419E-01 3.1161308079278E+00 + 103 1.0200000000000E+00 2.3885263116330E-01 1.1687429741915E-01 2.9458285633342E+00 + 104 1.0300000000000E+00 2.4242645880322E-01 1.2449298676954E-01 2.7848286524845E+00 + 105 1.0400000000000E+00 2.4596844026285E-01 1.3209647103770E-01 2.6326281666718E+00 + 106 1.0500000000000E+00 2.4947628880991E-01 1.3966790837952E-01 2.4887505432976E+00 + 107 1.0600000000000E+00 2.5294774871555E-01 1.4719173309815E-01 2.3527442921161E+00 + 108 1.0700000000000E+00 2.5638059852141E-01 1.5465359235981E-01 2.2241817712071E+00 + 109 1.0800000000000E+00 2.5977265421485E-01 1.6204028492001E-01 2.1026580120808E+00 + 110 1.0900000000000E+00 2.6312177230268E-01 1.6933970192670E-01 1.9877895931406E+00 + 111 1.1000000000000E+00 2.6642585277430E-01 1.7654076984702E-01 1.8792135605717E+00 + 112 1.1100000000000E+00 2.6968284194564E-01 1.8363339554699E-01 1.7765863956070E+00 + 113 1.1200000000000E+00 2.7289073517586E-01 1.9060841353847E-01 1.6795830270181E+00 + 114 1.1300000000000E+00 2.7604757944942E-01 1.9745753539344E-01 1.5878958876029E+00 + 115 1.1400000000000E+00 2.7915147581686E-01 2.0417330131444E-01 1.5012340133797E+00 + 116 1.1500000000000E+00 2.8220058168814E-01 2.1074903383852E-01 1.4193221841530E+00 + 117 1.1600000000000E+00 2.8519311297343E-01 2.1717879364292E-01 1.3419001040841E+00 + 118 1.1700000000000E+00 2.8812734606658E-01 2.2345733741168E-01 1.2687216208781E+00 + 119 1.1800000000000E+00 2.9100161966782E-01 2.2958007771432E-01 1.1995539821900E+00 + 120 1.1900000000000E+00 2.9381433644242E-01 2.3554304483998E-01 1.1341771278493E+00 + 121 1.2000000000000E+00 2.9656396451341E-01 2.4134285052305E-01 1.0723830165083E+00 + 122 1.2100000000000E+00 2.9924903878685E-01 2.4697665348876E-01 1.0139749853329E+00 + 123 1.2200000000000E+00 3.0186816210922E-01 2.5244212673998E-01 9.5876714137103E-01 + 124 1.2300000000000E+00 3.0442000625707E-01 2.5773742649877E-01 9.0658378325825E-01 + 125 1.2400000000000E+00 3.0690331276010E-01 2.6286116270858E-01 8.5725885194928E-01 + 126 1.2500000000000E+00 3.0931689355936E-01 2.6781237099546E-01 8.1063540919539E-01 + 127 1.2600000000000E+00 3.1165963150326E-01 2.7259048597886E-01 7.6656514252476E-01 + 128 1.2700000000000E+00 3.1393048068453E-01 2.7719531581594E-01 7.2490789552332E-01 + 129 1.2800000000000E+00 3.1612846662214E-01 2.8162701785681E-01 6.8553122225633E-01 + 130 1.2900000000000E+00 3.1825268629280E-01 2.8588607528374E-01 6.4830996471684E-01 + 131 1.3000000000000E+00 3.2030230801726E-01 2.8997327460480E-01 6.1312585223548E-01 + 132 1.3100000000000E+00 3.2227657120708E-01 2.9388968387245E-01 5.7986712183515E-01 + 133 1.3200000000000E+00 3.2417478597828E-01 2.9763663150203E-01 5.4842815856452E-01 + 134 1.3300000000000E+00 3.2599633263849E-01 3.0121568557280E-01 5.1870915489450E-01 + 135 1.3400000000000E+00 3.2774066105485E-01 3.0462863350783E-01 4.9061578831091E-01 + 136 1.3500000000000E+00 3.2940728991004E-01 3.0787746204769E-01 4.6405891628342E-01 + 137 1.3600000000000E+00 3.3099580585438E-01 3.1096433745675E-01 4.3895428783485E-01 + 138 1.3700000000000E+00 3.3250586256185E-01 3.1389158593064E-01 4.1522227097430E-01 + 139 1.3800000000000E+00 3.3393717969833E-01 3.1666167420689E-01 3.9278759529188E-01 + 140 1.3900000000000E+00 3.3528954181041E-01 3.1927719041805E-01 3.7157910904115E-01 + 141 1.4000000000000E+00 3.3656279714299E-01 3.2174082526403E-01 3.5152955005700E-01 + 142 1.4100000000000E+00 3.3775685639415E-01 3.2405535361818E-01 3.3257532987198E-01 + 143 1.4200000000000E+00 3.3887169141562E-01 3.2622361671402E-01 3.1465633040322E-01 + 144 1.4300000000000E+00 3.3990733386692E-01 3.2824850508652E-01 2.9771571258554E-01 + 145 1.4400000000000E+00 3.4086387383122E-01 3.3013294245884E-01 2.8169973632637E-01 + 146 1.4500000000000E+00 3.4174145840085E-01 3.3187987077105E-01 2.6655759115582E-01 + 147 1.4600000000000E+00 3.4254029023979E-01 3.3349223654028E-01 2.5224123694274E-01 + 148 1.4700000000000E+00 3.4326062613045E-01 3.3497297872060E-01 2.3870525404797E-01 + 149 1.4800000000000E+00 3.4390277551163E-01 3.3632501819793E-01 2.2590670228983E-01 + 150 1.4900000000000E+00 3.4446709901401E-01 3.3755124901015E-01 2.1380498810759E-01 + 151 1.5000000000000E+00 3.4495400699931E-01 3.3865453133112E-01 2.0236173932613E-01 + 152 1.5100000000000E+00 3.4536395810866E-01 3.3963768620013E-01 1.9154068695073E-01 + 153 1.5200000000000E+00 3.4569745782517E-01 3.4050349192251E-01 1.8130755345361E-01 + 154 1.5300000000000E+00 3.4595505705540E-01 3.4125468201446E-01 1.7162994705420E-01 + 155 1.5400000000000E+00 3.4613735073382E-01 3.4189394452130E-01 1.6247726153933E-01 + 156 1.5500000000000E+00 3.4624497645360E-01 3.4242392250444E-01 1.5382058121764E-01 + 157 1.5600000000000E+00 3.4627861312692E-01 3.4284721547158E-01 1.4563259065107E-01 + 158 1.5700000000000E+00 3.4623897967711E-01 3.4316638151647E-01 1.3788748885345E-01 + 159 1.5800000000000E+00 3.4612683376461E-01 3.4338393993892E-01 1.3056090768738E-01 + 160 1.5900000000000E+00 3.4594297054804E-01 3.4350237413116E-01 1.2362983424536E-01 + 161 1.6000000000000E+00 3.4568822148133E-01 3.4352413453990E-01 1.1707253699184E-01 + 162 1.6100000000000E+00 3.4536345314716E-01 3.4345164154329E-01 1.1086849553548E-01 + 163 1.6200000000000E+00 3.4496956612661E-01 3.4328728811562E-01 1.0499833386165E-01 + 164 1.6300000000000E+00 3.4450749390443E-01 3.4303344218400E-01 9.9443756900674E-02 + 165 1.6400000000000E+00 3.4397820180889E-01 3.4269244861533E-01 9.4187490311701E-02 + 166 1.6500000000000E+00 3.4338268598468E-01 3.4226663079957E-01 8.9213223366238E-02 + 167 1.6600000000000E+00 3.4272197239719E-01 3.4175829182042E-01 8.4505554819492E-02 + 168 1.6700000000000E+00 3.4199711586584E-01 3.4116971522471E-01 8.0049941658134E-02 + 169 1.6800000000000E+00 3.4120919912423E-01 3.4050316541689E-01 7.5832650612780E-02 + 170 1.6900000000000E+00 3.4035933190408E-01 3.3976088771597E-01 7.1840712322422E-02 + 171 1.7000000000000E+00 3.3944865004038E-01 3.3894510811885E-01 6.8061878037022E-02 + 172 1.7100000000000E+00 3.3847831459434E-01 3.3805803281712E-01 6.4484578743844E-02 + 173 1.7200000000000E+00 3.3744951099112E-01 3.3710184751499E-01 6.1097886603064E-02 + 174 1.7300000000000E+00 3.3636344816882E-01 3.3607871659427E-01 5.7891478578897E-02 + 175 1.7400000000000E+00 3.3522135773554E-01 3.3499078216898E-01 5.4855602153993E-02 + 176 1.7500000000000E+00 3.3402449313096E-01 3.3384016306818E-01 5.1981043017084E-02 + 177 1.7600000000000E+00 3.3277412878922E-01 3.3262895378089E-01 4.9259094616739E-02 + 178 1.7700000000000E+00 3.3147155929974E-01 3.3135922339175E-01 4.6681529477529E-02 + 179 1.7800000000000E+00 3.3011809856286E-01 3.3003301453190E-01 4.4240572178815E-02 + 180 1.7900000000000E+00 3.2871507893744E-01 3.2865234236423E-01 4.1928873900508E-02 + 181 1.8000000000000E+00 3.2726385037730E-01 3.2721919361862E-01 3.9739488444602E-02 + 182 1.8100000000000E+00 3.2576577955429E-01 3.2573552568871E-01 3.7665849645754E-02 + 183 1.8200000000000E+00 3.2422224896540E-01 3.2420326579859E-01 3.5701750088761E-02 + 184 1.8300000000000E+00 3.2263465602195E-01 3.2262431024507E-01 3.3841321055241E-02 + 185 1.8400000000000E+00 3.2100441212181E-01 3.2100052371865E-01 3.2079013626260E-02 + 186 1.8500000000000E+00 3.1933294170812E-01 3.1933373870482E-01 3.0409580871907E-02 + 187 1.8600000000000E+00 3.1762168130647E-01 3.1762575496524E-01 2.8828061062920E-02 + 188 1.8700000000000E+00 3.1587207852599E-01 3.1587833909753E-01 2.7329761843389E-02 + 189 1.8800000000000E+00 3.1408559102910E-01 3.1409322417139E-01 2.5910245307306E-02 + 190 1.8900000000000E+00 3.1226368548404E-01 3.1227210943794E-01 2.4565313925234E-02 + 191 1.9000000000000E+00 3.1040783648594E-01 3.1041666010880E-01 2.3290997270698E-02 + 192 1.9100000000000E+00 3.0851952543018E-01 3.0852850720111E-01 2.2083539499048E-02 + 193 1.9200000000000E+00 3.0660023944030E-01 3.0660924744446E-01 2.0939387534454E-02 + 194 1.9300000000000E+00 3.0465147007379E-01 3.0466044324562E-01 1.9855179923461E-02 + 195 1.9400000000000E+00 3.0267470801257E-01 3.0268362270695E-01 1.8827736316099E-02 + 196 1.9500000000000E+00 3.0067143153747E-01 3.0068027969450E-01 1.7854047537942E-02 + 197 1.9600000000000E+00 2.9864309427517E-01 2.9865187395181E-01 1.6931266218772E-02 + 198 1.9700000000000E+00 2.9659112090076E-01 2.9659983125569E-01 1.6056697945629E-02 + 199 1.9800000000000E+00 2.9451690392460E-01 2.9452554361037E-01 1.5227792909917E-02 + 200 1.9900000000000E+00 2.9242180152949E-01 2.9243036947658E-01 1.4442138020170E-02 + 201 2.0000000000000E+00 2.9030713851166E-01 2.9031563403231E-01 1.3697449453738E-02 + 202 2.0100000000000E+00 2.8817420715610E-01 2.8818262946231E-01 1.2991565622273E-02 + 203 2.0200000000000E+00 2.8602426686199E-01 2.8603261527345E-01 1.2322440527402E-02 + 204 2.0300000000000E+00 2.8385854473914E-01 2.8386681863331E-01 1.1688137484384E-02 + 205 2.0400000000000E+00 2.8167823591561E-01 2.8168643472961E-01 1.1086823192846E-02 + 206 2.0500000000000E+00 2.7948450391913E-01 2.7949262714808E-01 1.0516762134925E-02 + 207 2.0600000000000E+00 2.7727848107219E-01 2.7728652826692E-01 9.9763112823504E-03 + 208 2.0700000000000E+00 2.7506126890062E-01 2.7506923966567E-01 9.4639150949990E-03 + 209 2.0800000000000E+00 2.7283393855527E-01 2.7284183254690E-01 8.9781007945424E-03 + 210 2.0900000000000E+00 2.7059753124470E-01 2.7060534816893E-01 8.5174738977439E-03 + 211 2.1000000000000E+00 2.6835305867751E-01 2.6836079828826E-01 8.0807139947922E-03 + 212 2.1100000000000E+00 2.6610150351290E-01 2.6610916561015E-01 7.6665707590124E-03 + 213 2.1200000000000E+00 2.6384381981822E-01 2.6385140424620E-01 7.2738601749955E-03 + 214 2.1300000000000E+00 2.6158093353228E-01 2.6158844017775E-01 6.9014609729602E-03 + 215 2.1400000000000E+00 2.5931374293343E-01 2.5932117172396E-01 6.5483112578863E-03 + 216 2.1500000000000E+00 2.5704311911137E-01 2.5705047001371E-01 6.2134053225235E-03 + 217 2.1600000000000E+00 2.5476990644190E-01 2.5477717946035E-01 5.8957906341206E-03 + 218 2.1700000000000E+00 2.5249492306362E-01 2.5250211823848E-01 5.5945649852098E-03 + 219 2.1800000000000E+00 2.5021896135599E-01 2.5022607876204E-01 5.3088737993699E-03 + 220 2.1900000000000E+00 2.4794278841800E-01 2.4794982816303E-01 5.0379075833817E-03 + 221 2.2000000000000E+00 2.4566714654678E-01 2.4567410877014E-01 4.7808995176799E-03 + 222 2.2100000000000E+00 2.4339275371562E-01 2.4339963858684E-01 4.5371231774870E-03 + 223 2.2200000000000E+00 2.4112030405089E-01 2.4112711176832E-01 4.3058903774138E-03 + 224 2.2300000000000E+00 2.3885046830728E-01 2.3885719909678E-01 4.0865491327388E-03 + 225 2.2400000000000E+00 2.3658389434101E-01 2.3659054845471E-01 3.8784817309127E-03 + 226 2.2500000000000E+00 2.3432120758061E-01 2.3432778529561E-01 3.6811029072740E-03 + 227 2.2600000000000E+00 2.3206301149474E-01 2.3206951311198E-01 3.4938581192347E-03 + 228 2.2700000000000E+00 2.2980988805693E-01 2.2981631389999E-01 3.3162219135516E-03 + 229 2.2800000000000E+00 2.2756239820675E-01 2.2756874862074E-01 3.1476963815483E-03 + 230 2.2900000000000E+00 2.2532108230721E-01 2.2532735765770E-01 2.9878096975173E-03 + 231 2.3000000000000E+00 2.2308646059812E-01 2.2309266127006E-01 2.8361147357403E-03 + 232 2.3100000000000E+00 2.2085903364511E-01 2.2086516004182E-01 2.6921877618321E-03 + 233 2.3200000000000E+00 2.1863928278419E-01 2.1864533532638E-01 2.5556271943395E-03 + 234 2.3300000000000E+00 2.1642767056156E-01 2.1643364968637E-01 2.4260524327900E-03 + 235 2.3400000000000E+00 2.1422464116854E-01 2.1423054732864E-01 2.3031027485747E-03 + 236 2.3500000000000E+00 2.1203062087146E-01 2.1203645453413E-01 2.1864362352136E-03 + 237 2.3600000000000E+00 2.0984601843631E-01 2.0985178008258E-01 2.0757288148054E-03 + 238 2.3700000000000E+00 2.0767122554805E-01 2.0767691567190E-01 1.9706732976080E-03 + 239 2.3800000000000E+00 2.0550661722452E-01 2.0551223633207E-01 1.8709784918695E-03 + 240 2.3900000000000E+00 2.0335255222473E-01 2.0335810083342E-01 1.7763683611597E-03 + 241 2.4000000000000E+00 2.0120937345147E-01 2.0121485208937E-01 1.6865812266638E-03 + 242 2.4100000000000E+00 1.9907740834824E-01 1.9908281755331E-01 1.6013690120056E-03 + 243 2.4200000000000E+00 1.9695696929032E-01 1.9696230960970E-01 1.5204965282645E-03 + 244 2.4300000000000E+00 1.9484835396996E-01 1.9485362595933E-01 1.4437407970509E-03 + 245 2.4400000000000E+00 1.9275184577566E-01 1.9275704999855E-01 1.3708904095870E-03 + 246 2.4500000000000E+00 1.9066771416544E-01 1.9067285119265E-01 1.3017449198285E-03 + 247 2.4600000000000E+00 1.8859621503411E-01 1.8860128544311E-01 1.2361142698054E-03 + 248 2.4700000000000E+00 1.8653759107451E-01 1.8654259544884E-01 1.1738182454607E-03 + 249 2.4800000000000E+00 1.8449207213266E-01 1.8449701106139E-01 1.1146859613332E-03 + 250 2.4900000000000E+00 1.8245987555686E-01 1.8246474963406E-01 1.0585553725257E-03 + 251 2.5000000000000E+00 1.8044120654067E-01 1.8044601636489E-01 1.0052728125221E-03 + 252 2.5100000000000E+00 1.7843625845984E-01 1.7844100463363E-01 9.5469255544837E-04 + 253 2.5200000000000E+00 1.7644521320313E-01 1.7644989633256E-01 9.0667640145835E-04 + 254 2.5300000000000E+00 1.7446824149708E-01 1.7447286219130E-01 8.6109328403189E-04 + 255 2.5400000000000E+00 1.7250550322472E-01 1.7251006209548E-01 8.1781889799970E-04 + 256 2.5500000000000E+00 1.7055714773821E-01 1.7056164539951E-01 7.7673534717242E-04 + 257 2.5600000000000E+00 1.6862331416556E-01 1.6862775123320E-01 7.3773081055709E-04 + 258 2.5700000000000E+00 1.6670413171125E-01 1.6670850880246E-01 7.0069922614999E-04 + 259 2.5800000000000E+00 1.6479971995101E-01 1.6480403768411E-01 6.6553999136024E-04 + 260 2.5900000000000E+00 1.6291018912066E-01 1.6291444811467E-01 6.3215767920583E-04 + 261 2.6000000000000E+00 1.6103564039903E-01 1.6103984127336E-01 6.0046176941822E-04 + 262 2.6100000000000E+00 1.5917616618516E-01 1.5918030955926E-01 5.7036639366354E-04 + 263 2.6200000000000E+00 1.5733185036961E-01 1.5733593686270E-01 5.4179009415273E-04 + 264 2.6300000000000E+00 1.5550276860017E-01 1.5550679883093E-01 5.1465559489950E-04 + 265 2.6400000000000E+00 1.5368898854180E-01 1.5369296312808E-01 4.8888958496841E-04 + 266 2.6500000000000E+00 1.5189057013102E-01 1.5189448968960E-01 4.6442251309282E-04 + 267 2.6600000000000E+00 1.5010756582472E-01 1.5011143097102E-01 4.4118839302322E-04 + 268 2.6700000000000E+00 1.4834002084345E-01 1.4834383219132E-01 4.1912461907058E-04 + 269 2.6800000000000E+00 1.4658797340938E-01 1.4659173157086E-01 3.9817179129826E-04 + 270 2.6900000000000E+00 1.4485145497877E-01 1.4485516056385E-01 3.7827354983077E-04 + 271 2.7000000000000E+00 1.4313049046920E-01 1.4313414408564E-01 3.5937641783087E-04 + 272 2.7100000000000E+00 1.4142509848158E-01 1.4142870073473E-01 3.4142965266279E-04 + 273 2.7200000000000E+00 1.3973529151702E-01 1.3973884300955E-01 3.2438510481204E-04 + 274 2.7300000000000E+00 1.3806107618848E-01 1.3806457752030E-01 3.0819708417385E-04 + 275 2.7400000000000E+00 1.3640245342758E-01 1.3640590519561E-01 2.9282223328736E-04 + 276 2.7500000000000E+00 1.3475941868631E-01 1.3476282148435E-01 2.7821940717982E-04 + 277 2.7600000000000E+00 1.3313196213399E-01 1.3313531655255E-01 2.6434955946258E-04 + 278 2.7700000000000E+00 1.3152006884929E-01 1.3152337547546E-01 2.5117563433755E-04 + 279 2.7800000000000E+00 1.2992371900767E-01 1.2992697842499E-01 2.3866246423091E-04 + 280 2.7900000000000E+00 1.2834288806407E-01 1.2834610085239E-01 2.2677667272901E-04 + 281 2.8000000000000E+00 1.2677754693106E-01 1.2678071366643E-01 2.1548658255726E-04 + 282 2.8100000000000E+00 1.2522766215246E-01 1.2523078340703E-01 2.0476212833674E-04 + 283 2.8200000000000E+00 1.2369319607263E-01 1.2369627241451E-01 1.9457477385074E-04 + 284 2.8300000000000E+00 1.2217410700125E-01 1.2217713899448E-01 1.8489743361288E-04 + 285 2.8400000000000E+00 1.2067034937403E-01 1.2067333757841E-01 1.7570439848371E-04 + 286 2.8500000000000E+00 1.1918187390902E-01 1.1918481888008E-01 1.6697126514242E-04 + 287 2.8600000000000E+00 1.1770862775897E-01 1.1771153004787E-01 1.5867486920885E-04 + 288 2.8700000000000E+00 1.1625055465953E-01 1.1625341481299E-01 1.5079322181272E-04 + 289 2.8800000000000E+00 1.1480759507356E-01 1.1481041363381E-01 1.4330544945397E-04 + 290 2.8900000000000E+00 1.1337968633152E-01 1.1338246383620E-01 1.3619173695401E-04 + 291 2.9000000000000E+00 1.1196676276800E-01 1.1196949975016E-01 1.2943327336135E-04 + 292 2.9100000000000E+00 1.1056875585460E-01 1.1057145284259E-01 1.2301220064343E-04 + 293 2.9200000000000E+00 1.0918559432905E-01 1.0918825184651E-01 1.1691156502041E-04 + 294 2.9300000000000E+00 1.0781720432080E-01 1.0781982288660E-01 1.1111527081530E-04 + 295 2.9400000000000E+00 1.0646350947302E-01 1.0646608960125E-01 1.0560803666787E-04 + 296 2.9500000000000E+00 1.0512443106127E-01 1.0512697326116E-01 1.0037535401539E-04 + 297 2.9600000000000E+00 1.0379988810862E-01 1.0380239288455E-01 9.5403447698121E-05 + 298 2.9700000000000E+00 1.0248979749763E-01 1.0249226534908E-01 9.0679238597210E-05 + 299 2.9800000000000E+00 1.0119407407897E-01 1.0119650550052E-01 8.6190308190311E-05 + 300 2.9900000000000E+00 9.9912630776958E-02 9.9915026258251E-02 8.1924864925126E-05 + 301 3.0000000000000E+00 9.8645378691939E-02 9.8647738717675E-02 7.7871712325860E-05 + 302 3.0100000000000E+00 9.7392227199670E-02 9.7394552249588E-02 7.4020218726139E-05 + 303 3.0200000000000E+00 9.6153084047721E-02 9.6155374596594E-02 7.0360288565758E-05 + 304 3.0300000000000E+00 9.4927855448992E-02 9.4930111966617E-02 6.6882335147142E-05 + 305 3.0400000000000E+00 9.3716446172386E-02 9.3718669123586E-02 6.3577254797059E-05 + 306 3.0500000000000E+00 9.2518759630724E-02 9.2520949475343E-02 6.0436402344879E-05 + 307 3.0600000000000E+00 9.1334697965950E-02 9.1336855158857E-02 5.7451567859222E-05 + 308 3.0700000000000E+00 9.0164162131697E-02 9.0166287122788E-02 5.4614954574284E-05 + 309 3.0800000000000E+00 8.9007051973273E-02 8.9009145207479E-02 5.1919157942416E-05 + 310 3.0900000000000E+00 8.7863266305124E-02 8.7865328222422E-02 4.9357145762122E-05 + 311 3.1000000000000E+00 8.6732702985847E-02 8.6734734021266E-02 4.6922239314061E-05 + 312 3.1100000000000E+00 8.5615258990793E-02 8.5617259574430E-02 4.4608095469051E-05 + 313 3.1200000000000E+00 8.4510830482330E-02 8.4512801039365E-02 4.2408689699349E-05 + 314 3.1300000000000E+00 8.3419312877827E-02 8.3421253828538E-02 4.0318299966167E-05 + 315 3.1400000000000E+00 8.2340600915401E-02 8.2342512675184E-02 3.8331491420027E-05 + 316 3.1500000000000E+00 8.1274588717492E-02 8.1276471696879E-02 3.6443101888028E-05 + 317 3.1600000000000E+00 8.0221169852320E-02 8.0223024457001E-02 3.4648228094713E-05 + 318 3.1700000000000E+00 7.9180237393269E-02 7.9182064024117E-02 3.2942212588621E-05 + 319 3.1800000000000E+00 7.8151683976265E-02 7.8153483029355E-02 3.1320631331448E-05 + 320 3.1900000000000E+00 7.7135401855180E-02 7.7137173721819E-02 2.9779281919950E-05 + 321 3.2000000000000E+00 7.6131282955329E-02 7.6133028022083E-02 2.8314172406455E-05 + 322 3.2100000000000E+00 7.5139218925101E-02 7.5140937573826E-02 2.6921510686753E-05 + 323 3.2200000000000E+00 7.4159101185770E-02 7.4160793793623E-02 2.5597694428801E-05 + 324 3.2300000000000E+00 7.3190820979547E-02 7.3192487919005E-02 2.4339301510295E-05 + 325 3.2400000000000E+00 7.2234269415895E-02 7.2235911054819E-02 2.3143080944821E-05 + 326 3.2500000000000E+00 7.1289337516180E-02 7.1290954217866E-02 2.2005944264514E-05 + 327 3.2600000000000E+00 7.0355916256684E-02 7.0357508379867E-02 2.0924957344050E-05 + 328 3.2700000000000E+00 6.9433896610027E-02 6.9435464508911E-02 1.9897332634334E-05 + 329 3.2800000000000E+00 6.8523169585050E-02 6.8524713609344E-02 1.8920421794749E-05 + 330 3.2900000000000E+00 6.7623626265185E-02 6.7625146760142E-02 1.7991708693246E-05 + 331 3.3000000000000E+00 6.6735157845368E-02 6.6736655151821E-02 1.7108802766288E-05 + 332 3.3100000000000E+00 6.5857655667533E-02 6.5859130121923E-02 1.6269432709198E-05 + 333 3.3200000000000E+00 6.4991011254704E-02 6.4992463189126E-02 1.5471440491334E-05 + 334 3.3300000000000E+00 6.4135116343768E-02 6.4136546086001E-02 1.4712775668177E-05 + 335 3.3400000000000E+00 6.3289862916912E-02 6.3291270790461E-02 1.3991489986547E-05 + 336 3.3500000000000E+00 6.2455143231814E-02 6.2456529555946E-02 1.3305732256767E-05 + 337 3.3600000000000E+00 6.1630849850576E-02 6.1632214940359E-02 1.2653743489276E-05 + 338 3.3700000000000E+00 6.0816875667478E-02 6.0818219833817E-02 1.2033852271368E-05 + 339 3.3800000000000E+00 6.0013113935542E-02 6.0014437485223E-02 1.1444470382422E-05 + 340 3.3900000000000E+00 5.9219458291989E-02 5.9220761527713E-02 1.0884088625271E-05 + 341 3.4000000000000E+00 5.8435802782572E-02 5.8437086002998E-02 1.0351272872557E-05 + 342 3.4100000000000E+00 5.7662041884860E-02 5.7663305384641E-02 9.8446603077523E-06 + 343 3.4200000000000E+00 5.6898070530467E-02 5.6899314600295E-02 9.3629558599003E-06 + 344 3.4300000000000E+00 5.6143784126295E-02 5.6145009052934E-02 8.9049288138097E-06 + 345 3.4400000000000E+00 5.5399078574778E-02 5.5400284641110E-02 8.4694095946946E-06 + 346 3.4500000000000E+00 5.4663850293194E-02 5.4665037778257E-02 8.0552867111009E-06 + 347 3.4600000000000E+00 5.3937996232052E-02 5.3939165411079E-02 7.6615038548037E-06 + 348 3.4700000000000E+00 5.3221413892587E-02 5.3222565037048E-02 7.2870571436462E-06 + 349 3.4800000000000E+00 5.2514001343387E-02 5.2515134721028E-02 6.9309925055063E-06 + 350 3.4900000000000E+00 5.1815657236186E-02 5.1816773111069E-02 6.5924031914947E-06 + 351 3.5000000000000E+00 5.1126280820841E-02 5.1127379453386E-02 6.2704274159069E-06 + 352 3.5100000000000E+00 5.0445771959520E-02 5.0446853606544E-02 5.9642461131645E-06 + 353 3.5200000000000E+00 4.9774031140130E-02 4.9775096054887E-02 5.6730808084641E-06 + 354 3.5300000000000E+00 4.9110959488997E-02 4.9112007921218E-02 5.3961915944845E-06 + 355 3.5400000000000E+00 4.8456458782839E-02 4.8457490978771E-02 5.1328752099624E-06 + 356 3.5500000000000E+00 4.7810431460034E-02 4.7811447662483E-02 4.8824632145601E-06 + 357 3.5600000000000E+00 4.7172780631225E-02 4.7173781079593E-02 4.6443202548681E-06 + 358 3.5700000000000E+00 4.6543410089265E-02 4.6544395019590E-02 4.4178424179596E-06 + 359 3.5800000000000E+00 4.5922224318541E-02 4.5923193963535E-02 4.2024556663651E-06 + 360 3.5900000000000E+00 4.5309128503676E-02 4.5310083092768E-02 3.9976143527556E-06 + 361 3.6000000000000E+00 4.4704028537653E-02 4.4704968297026E-02 3.8027998072763E-06 + 362 3.6100000000000E+00 4.4106831029361E-02 4.4107756181990E-02 3.6175189975130E-06 + 363 3.6200000000000E+00 4.3517443310591E-02 4.3518354076281E-02 3.4413032532923E-06 + 364 3.6300000000000E+00 4.2935773442493E-02 4.2936670037921E-02 3.2737070575008E-06 + 365 3.6400000000000E+00 4.2361730221527E-02 4.2362612860278E-02 3.1143068951474E-06 + 366 3.6500000000000E+00 4.1795223184906E-02 4.1796092077510E-02 2.9627001618242E-06 + 367 3.6600000000000E+00 4.1236162615559E-02 4.1237017969531E-02 2.8185041251779E-06 + 368 3.6700000000000E+00 4.0684459546633E-02 4.0685301566508E-02 2.6813549392953E-06 + 369 3.6800000000000E+00 4.0140025765536E-02 4.0140854652910E-02 2.5509067076385E-06 + 370 3.6900000000000E+00 3.9602773817558E-02 3.9603589771122E-02 2.4268305929457E-06 + 371 3.7000000000000E+00 3.9072617009062E-02 3.9073420224638E-02 2.3088139717153E-06 + 372 3.7100000000000E+00 3.8549469410275E-02 3.8550260080855E-02 2.1965596302644E-06 + 373 3.7200000000000E+00 3.8033245857690E-02 3.8034024173471E-02 2.0897850017968E-06 + 374 3.7300000000000E+00 3.7523861956088E-02 3.7524628104509E-02 1.9882214402170E-06 + 375 3.7400000000000E+00 3.7021234080203E-02 3.7021988245979E-02 1.8916135316240E-06 + 376 3.7500000000000E+00 3.6525279376031E-02 3.6526021741189E-02 1.7997184385230E-06 + 377 3.7600000000000E+00 3.6035915761805E-02 3.6036646505719E-02 1.7123052780438E-06 + 378 3.7700000000000E+00 3.5553061928648E-02 3.5553781228074E-02 1.6291545300975E-06 + 379 3.7800000000000E+00 3.5076637340907E-02 3.5077345370017E-02 1.5500574755729E-06 + 380 3.7900000000000E+00 3.4606562236193E-02 3.4607259166610E-02 1.4748156622675E-06 + 381 3.8000000000000E+00 3.4142757625127E-02 3.4143443625958E-02 1.4032403971909E-06 + 382 3.8100000000000E+00 3.3685145290813E-02 3.3685820528682E-02 1.3351522646325E-06 + 383 3.8200000000000E+00 3.3233647788036E-02 3.3234312427118E-02 1.2703806673254E-06 + 384 3.8300000000000E+00 3.2788188442209E-02 3.2788842644262E-02 1.2087633914768E-06 + 385 3.8400000000000E+00 3.2348691348070E-02 3.2349335272470E-02 1.1501461922672E-06 + 386 3.8500000000000E+00 3.1915081368144E-02 3.1915715171915E-02 1.0943824008729E-06 + 387 3.8600000000000E+00 3.1487284130977E-02 3.1487907968822E-02 1.0413325503663E-06 + 388 3.8700000000000E+00 3.1065226029150E-02 3.1065840053484E-02 9.9086402043774E-07 + 389 3.8800000000000E+00 3.0648834217082E-02 3.0649438578065E-02 9.4285069982031E-07 + 390 3.8900000000000E+00 3.0238036608644E-02 3.0238631454208E-02 8.9717266504237E-07 + 391 3.9000000000000E+00 2.9832761874563E-02 2.9833347350445E-02 8.5371587577945E-07 + 392 3.9100000000000E+00 2.9432939439659E-02 2.9433515689431E-02 8.1237188448729E-07 + 393 3.9200000000000E+00 2.9038499479893E-02 2.9039066644992E-02 7.7303756118331E-07 + 394 3.9300000000000E+00 2.8649372919261E-02 2.8649931139018E-02 7.3561483128991E-07 + 395 3.9400000000000E+00 2.8265491426512E-02 2.8266040838182E-02 7.0001042674489E-07 + 396 3.9500000000000E+00 2.7886787411726E-02 2.7887328150516E-02 6.6613564944499E-07 + 397 3.9600000000000E+00 2.7513194022738E-02 2.7513726221838E-02 6.3390614608614E-07 + 398 3.9700000000000E+00 2.7144645141429E-02 2.7145168932036E-02 6.0324169468708E-07 + 399 3.9800000000000E+00 2.6781075379878E-02 2.6781590891228E-02 5.7406600101568E-07 + 400 3.9900000000000E+00 2.6422420076393E-02 2.6422927435786E-02 5.4630650566048E-07 + 401 4.0000000000000E+00 2.6068615291419E-02 2.6069114624249E-02 5.1989420026051E-07 + 402 4.0100000000000E+00 2.5719597803339E-02 2.5720089233118E-02 4.9476345293333E-07 + 403 4.0200000000000E+00 2.5375305104155E-02 2.5375788752543E-02 4.7085184246652E-07 + 404 4.0300000000000E+00 2.5035675395082E-02 2.5036151381909E-02 4.4810000034125E-07 + 405 4.0400000000000E+00 2.4700647582032E-02 2.4701116025328E-02 4.2645146103968E-07 + 406 4.0500000000000E+00 2.4370161271016E-02 2.4370622287036E-02 4.0585251925850E-07 + 407 4.0600000000000E+00 2.4044156763456E-02 2.4044610466704E-02 3.8625209450330E-07 + 408 4.0700000000000E+00 2.3722575051418E-02 2.3723021554673E-02 3.6760160225644E-07 + 409 4.0800000000000E+00 2.3405357812768E-02 2.3405797227107E-02 3.4985483136583E-07 + 410 4.0900000000000E+00 2.3092447406253E-02 2.3092879841079E-02 3.3296782780780E-07 + 411 4.1000000000000E+00 2.2783786866526E-02 2.2784212429590E-02 3.1689878375996E-07 + 412 4.1100000000000E+00 2.2479319899096E-02 2.2479738696521E-02 3.0160793250386E-07 + 413 4.1200000000000E+00 2.2178990875226E-02 2.2179403011531E-02 2.8705744830267E-07 + 414 4.1300000000000E+00 2.1882744826783E-02 2.1883150404905E-02 2.7321135121187E-07 + 415 4.1400000000000E+00 2.1590527441022E-02 2.1590926562341E-02 2.6003541676262E-07 + 416 4.1500000000000E+00 2.1302285055342E-02 2.1302677819701E-02 2.4749708979052E-07 + 417 4.1600000000000E+00 2.1017964651987E-02 2.1018351157719E-02 2.3556540280888E-07 + 418 4.1700000000000E+00 2.0737513852713E-02 2.0737894196659E-02 2.2421089819072E-07 + 419 4.1800000000000E+00 2.0460880913422E-02 2.0461255190957E-02 2.1340555422789E-07 + 420 4.1900000000000E+00 2.0188014718767E-02 2.0188383023808E-02 2.0312271494487E-07 + 421 4.2000000000000E+00 1.9918864776712E-02 1.9919227201745E-02 1.9333702313174E-07 + 422 4.2100000000000E+00 1.9653381213079E-02 1.9653737849188E-02 1.8402435691869E-07 + 423 4.2200000000000E+00 1.9391514766069E-02 1.9391865702959E-02 1.7516176928909E-07 + 424 4.2300000000000E+00 1.9133216780774E-02 1.9133562106792E-02 1.6672743060822E-07 + 425 4.2400000000000E+00 1.8878439203664E-02 1.8878779005810E-02 1.5870057407781E-07 + 426 4.2500000000000E+00 1.8627134577058E-02 1.8627468941007E-02 1.5106144367063E-07 + 427 4.2600000000000E+00 1.8379256033584E-02 1.8379585043706E-02 1.4379124482562E-07 + 428 4.2700000000000E+00 1.8134757290631E-02 1.8135081030012E-02 1.3687209743214E-07 + 429 4.2800000000000E+00 1.7893592644801E-02 1.7893911195259E-02 1.3028699112900E-07 + 430 4.2900000000000E+00 1.7655716966346E-02 1.7656030408453E-02 1.2401974291508E-07 + 431 4.3000000000000E+00 1.7421085693613E-02 1.7421394106711E-02 1.1805495665163E-07 + 432 4.3100000000000E+00 1.7189654827483E-02 1.7189958289703E-02 1.1237798471560E-07 + 433 4.3200000000000E+00 1.6961380925816E-02 1.6961679514098E-02 1.0697489145780E-07 + 434 4.3300000000000E+00 1.6736221097902E-02 1.6736514888009E-02 1.0183241841034E-07 + 435 4.3400000000000E+00 1.6514132998911E-02 1.6514422065450E-02 9.6937951342357E-08 + 436 4.3500000000000E+00 1.6295074824361E-02 1.6295359240798E-02 9.2279488750742E-08 + 437 4.3600000000000E+00 1.6079005304590E-02 1.6079285143269E-02 8.7845612017753E-08 + 438 4.3700000000000E+00 1.5865883699241E-02 1.5866159031398E-02 8.3625457011854E-08 + 439 4.3800000000000E+00 1.5655669791763E-02 1.5655940687546E-02 7.9608687003378E-08 + 440 4.3900000000000E+00 1.5448323883923E-02 1.5448590412407E-02 7.5785467027218E-08 + 441 4.4000000000000E+00 1.5243806790339E-02 1.5244069019540E-02 7.2146439393492E-08 + 442 4.4100000000000E+00 1.5042079833028E-02 1.5042337829921E-02 6.8682700431664E-08 + 443 4.4200000000000E+00 1.4843104835972E-02 1.4843358666508E-02 6.5385778426718E-08 + 444 4.4300000000000E+00 1.4646844119713E-02 1.4647093848831E-02 6.2247612525937E-08 + 445 4.4400000000000E+00 1.4453260495959E-02 1.4453506187603E-02 5.9260532774727E-08 + 446 4.4500000000000E+00 1.4262317262220E-02 1.4262558979355E-02 5.6417241088931E-08 + 447 4.4600000000000E+00 1.4073978196470E-02 1.4074216001093E-02 5.3710793124164E-08 + 448 4.4700000000000E+00 1.3888207551825E-02 1.3888441504986E-02 5.1134581117242E-08 + 449 4.4800000000000E+00 1.3704970051262E-02 1.3705200213073E-02 4.8682317473380E-08 + 450 4.4900000000000E+00 1.3524230882353E-02 1.3524457312002E-02 4.6348019198285E-08 + 451 4.5000000000000E+00 1.3345955692032E-02 1.3346178447801E-02 4.4125993119257E-08 + 452 4.5100000000000E+00 1.3170110581395E-02 1.3170329720671E-02 4.2010821752583E-08 + 453 4.5200000000000E+00 1.2996662100525E-02 1.2996877679813E-02 3.9997349931294E-08 + 454 4.5300000000000E+00 1.2825577243351E-02 1.2825789318289E-02 3.8080672057941E-08 + 455 4.5400000000000E+00 1.2656823442537E-02 1.2657032067909E-02 3.6256119953256E-08 + 456 4.5500000000000E+00 1.2490368564408E-02 1.2490573794154E-02 3.4519251359877E-08 + 457 4.5600000000000E+00 1.2326180903902E-02 1.2326382791135E-02 3.2865838945726E-08 + 458 4.5700000000000E+00 1.2164229179565E-02 1.2164427776581E-02 3.1291859862154E-08 + 459 4.5800000000000E+00 1.2004482528570E-02 1.2004677886863E-02 2.9793485848712E-08 + 460 4.5900000000000E+00 1.1846910501785E-02 1.1847102672055E-02 2.8367073753424E-08 + 461 4.6000000000000E+00 1.1691483058861E-02 1.1691672091029E-02 2.7009156564168E-08 + 462 4.6100000000000E+00 1.1538170563369E-02 1.1538356506588E-02 2.5716434872933E-08 + 463 4.6200000000000E+00 1.1386943777966E-02 1.1387126680635E-02 2.4485768721184E-08 + 464 4.6300000000000E+00 1.1237773859606E-02 1.1237953769375E-02 2.3314169887507E-08 + 465 4.6400000000000E+00 1.1090632354774E-02 1.1090809318564E-02 2.2198794524292E-08 + 466 4.6500000000000E+00 1.0945491194779E-02 1.0945665258787E-02 2.1136936143917E-08 + 467 4.6600000000000E+00 1.0802322691066E-02 1.0802493900777E-02 2.0126018985197E-08 + 468 4.6700000000000E+00 1.0661099530575E-02 1.0661267930776E-02 1.9163591660408E-08 + 469 4.6800000000000E+00 1.0521794771143E-02 1.0521960405929E-02 1.8247321124523E-08 + 470 4.6900000000000E+00 1.0384381836935E-02 1.0384544749724E-02 1.7374986965060E-08 + 471 4.7000000000000E+00 1.0248834513925E-02 1.0248994747465E-02 1.6544475922868E-08 + 472 4.7100000000000E+00 1.0115126945408E-02 1.0115284541788E-02 1.5753776709684E-08 + 473 4.7200000000000E+00 9.9832336275551E-03 9.9833886282167E-03 1.5000975082421E-08 + 474 4.7300000000000E+00 9.8531294050138E-03 9.8532818507595E-03 1.4284249127287E-08 + 475 4.7400000000000E+00 9.7247894665385E-03 9.7249393975420E-03 1.3601864801107E-08 + 476 4.7500000000000E+00 9.5981893406686E-03 9.5983367964843E-03 1.2952171682416E-08 + 477 4.7600000000000E+00 9.4733048914450E-03 9.4734499110177E-03 1.2333598912782E-08 + 478 4.7700000000000E+00 9.3501123141665E-03 9.3502549358403E-03 1.1744651360148E-08 + 479 4.7800000000000E+00 9.2285881311871E-03 9.2287283927150E-03 1.1183905953384E-08 + 480 4.7900000000000E+00 9.1087091877545E-03 9.1088471263071E-03 1.0650008189175E-08 + 481 4.8000000000000E+00 8.9904526478881E-03 8.9905883000627E-03 1.0141668830040E-08 + 482 4.8100000000000E+00 8.8737959902985E-03 8.8739293921280E-03 9.6576607420696E-09 + 483 4.8200000000000E+00 8.7587170043479E-03 8.7588481913089E-03 9.1968158884170E-09 + 484 4.8300000000000E+00 8.6451937860494E-03 8.6453227930714E-03 8.7580224869678E-09 + 485 4.8400000000000E+00 8.5332047341093E-03 8.5333315955826E-03 8.3402222821827E-09 + 486 4.8500000000000E+00 8.4227285460084E-03 8.4228532957924E-03 7.9424079571709E-09 + 487 4.8600000000000E+00 8.3137442141235E-03 8.3138668855551E-03 7.5636206865945E-09 + 488 4.8700000000000E+00 8.2062310218907E-03 8.2063516477920E-03 7.2029477828437E-09 + 489 4.8800000000000E+00 8.1001685400079E-03 8.1002871526943E-03 6.8595204693905E-09 + 490 4.8900000000000E+00 7.9955366226778E-03 7.9956532539656E-03 6.5325117711170E-09 + 491 4.9000000000000E+00 7.8923154038909E-03 7.8924300851051E-03 6.2211344860346E-09 + 492 4.9100000000000E+00 7.7904852937490E-03 7.7905980557306E-03 5.9246392680726E-09 + 493 4.9200000000000E+00 7.6900269748276E-03 7.6901378479412E-03 5.6423128080337E-09 + 494 4.9300000000000E+00 7.5909213985785E-03 7.5910304127197E-03 5.3734760861991E-09 + 495 4.9400000000000E+00 7.4931497817727E-03 7.4932569663749E-03 5.1174827210075E-09 + 496 4.9500000000000E+00 7.3966936029807E-03 7.3967989870226E-03 4.8737174007053E-09 + 497 4.9600000000000E+00 7.3015345990940E-03 7.3016382111064E-03 4.6415943777578E-09 + 498 4.9700000000000E+00 7.2076547618846E-03 7.2077566299571E-03 4.4205560462899E-09 + 499 4.9800000000000E+00 7.1150363346029E-03 7.1151364863910E-03 4.2100715899752E-09 + 500 4.9900000000000E+00 7.0236618086157E-03 7.0237602713471E-03 4.0096356846050E-09 + 501 5.0000000000000E+00 6.9335139200808E-03 6.9336107205624E-03 3.8187672723682E-09 + 502 5.0100000000000E+00 6.8445756466609E-03 6.8446708112848E-03 3.6370083962886E-09 + 503 5.0200000000000E+00 6.7568302042755E-03 6.7569237590257E-03 3.4639230819851E-09 + 504 5.0300000000000E+00 6.6702610438898E-03 6.6703530143482E-03 3.2990962813462E-09 + 505 5.0400000000000E+00 6.5848518483417E-03 6.5849422596944E-03 3.1421328679150E-09 + 506 5.0500000000000E+00 6.5005865292058E-03 6.5006754062491E-03 2.9926566729146E-09 + 507 5.0600000000000E+00 6.4174492236945E-03 6.4175365908411E-03 2.8503095747153E-09 + 508 5.0700000000000E+00 6.3354242915959E-03 6.3355101728804E-03 2.7147506330886E-09 + 509 5.0800000000000E+00 6.2544963122477E-03 6.2545807313329E-03 2.5856552580510E-09 + 510 5.0900000000000E+00 6.1746500815486E-03 6.1747330617307E-03 2.4627144248262E-09 + 511 5.1000000000000E+00 6.0958706090039E-03 6.0959521732185E-03 2.3456339279195E-09 + 512 5.1100000000000E+00 6.0181431148083E-03 6.0182232856357E-03 2.2341336643295E-09 + 513 5.1200000000000E+00 5.9414530269637E-03 5.9415318266345E-03 2.1279469565471E-09 + 514 5.1300000000000E+00 5.8657859784314E-03 5.8658634288316E-03 2.0268199100107E-09 + 515 5.1400000000000E+00 5.7911278043203E-03 5.7912039269971E-03 1.9305107948163E-09 + 516 5.1500000000000E+00 5.7174645391092E-03 5.7175393552758E-03 1.8387894617352E-09 + 517 5.1600000000000E+00 5.6447824139033E-03 5.6448559444439E-03 1.7514367888587E-09 + 518 5.1700000000000E+00 5.5730678537248E-03 5.5731401192001E-03 1.6682441481565E-09 + 519 5.1800000000000E+00 5.5023074748374E-03 5.5023784954892E-03 1.5890129015959E-09 + 520 5.1900000000000E+00 5.4324880821039E-03 5.4325578778602E-03 1.5135539247193E-09 + 521 5.2000000000000E+00 5.3635966663775E-03 5.3636652568573E-03 1.4416871462704E-09 + 522 5.2100000000000E+00 5.2956204019255E-03 5.2956878064433E-03 1.3732411135135E-09 + 523 5.2200000000000E+00 5.2285466438854E-03 5.2286128814561E-03 1.3080525817365E-09 + 524 5.2300000000000E+00 5.1623629257539E-03 5.1624280150975E-03 1.2459661172082E-09 + 525 5.2400000000000E+00 5.0970569569074E-03 5.0971209164533E-03 1.1868337222327E-09 + 526 5.2500000000000E+00 5.0326166201542E-03 5.0326794680458E-03 1.1305144808689E-09 + 527 5.2600000000000E+00 4.9690299693182E-03 4.9690917234170E-03 1.0768742171456E-09 + 528 5.2700000000000E+00 4.9062852268533E-03 4.9063459047439E-03 1.0257851712887E-09 + 529 5.2800000000000E+00 4.8443707814895E-03 4.8444304004829E-03 9.7712569389667E-10 + 530 5.2900000000000E+00 4.7832751859079E-03 4.7833337630466E-03 9.3077995186646E-10 + 531 5.3000000000000E+00 4.7229871544475E-03 4.7230447065090E-03 8.8663764871702E-10 + 532 5.3100000000000E+00 4.6634955608404E-03 4.6635521043416E-03 8.4459376048630E-10 + 533 5.3200000000000E+00 4.6047894359780E-03 4.6048449871791E-03 8.0454828283977E-10 + 534 5.3300000000000E+00 4.5468579657048E-03 4.5469125406132E-03 7.6640598940972E-10 + 535 5.3400000000000E+00 4.4896904886428E-03 4.4897441030171E-03 7.3007620362263E-10 + 536 5.3500000000000E+00 4.4332764940432E-03 4.4333291633968E-03 6.9547258133608E-10 + 537 5.3600000000000E+00 4.3776056196671E-03 4.3776573592722E-03 6.6251290197057E-10 + 538 5.3700000000000E+00 4.3226676496943E-03 4.3227184745855E-03 6.3111887129222E-10 + 539 5.3800000000000E+00 4.2684525126594E-03 4.2685024376374E-03 6.0121593467332E-10 + 540 5.3900000000000E+00 4.2149502794157E-03 4.2149993190508E-03 5.7273309650870E-10 + 541 5.4000000000000E+00 4.1621511611262E-03 4.1621993297618E-03 5.4560274979932E-10 + 542 5.4100000000000E+00 4.1100455072810E-03 4.1100928190373E-03 5.1976051554434E-10 + 543 5.4200000000000E+00 4.0586238037420E-03 4.0586702725193E-03 4.9514508674843E-10 + 544 5.4300000000000E+00 4.0078766708134E-03 4.0079223102952E-03 4.7169808140747E-10 + 545 5.4400000000000E+00 3.9577948613377E-03 3.9578396849946E-03 4.4936390359209E-10 + 546 5.4500000000000E+00 3.9083692588186E-03 3.9084132799111E-03 4.2808960952056E-10 + 547 5.4600000000000E+00 3.8595908755678E-03 3.8596341071498E-03 4.0782478032772E-10 + 548 5.4700000000000E+00 3.8114508508783E-03 3.8114933058001E-03 3.8852140189581E-10 + 549 5.4800000000000E+00 3.7639404492211E-03 3.7639821401326E-03 3.7013374997475E-10 + 550 5.4900000000000E+00 3.7170510584677E-03 3.7170919978214E-03 3.5261828003564E-10 + 551 5.5000000000000E+00 3.6707741881358E-03 3.6708143881900E-03 3.3593352325109E-10 + 552 5.5100000000000E+00 3.6251014676595E-03 3.6251409404810E-03 3.2003998802131E-10 + 553 5.5200000000000E+00 3.5800246446831E-03 3.5800634021505E-03 3.0490006457342E-10 + 554 5.5300000000000E+00 3.5355355833778E-03 3.5355736371842E-03 2.9047793502766E-10 + 555 5.5400000000000E+00 3.4916262627824E-03 3.4916636244382E-03 2.7673948870456E-10 + 556 5.5500000000000E+00 3.4482887751661E-03 3.4483254560017E-03 2.6365223975717E-10 + 557 5.5600000000000E+00 3.4055153244135E-03 3.4055513355824E-03 2.5118524951819E-10 + 558 5.5700000000000E+00 3.3632982244332E-03 3.3633335769146E-03 2.3930905310721E-10 + 559 5.5800000000000E+00 3.3216298975873E-03 3.3216646021886E-03 2.2799558890822E-10 + 560 5.5900000000000E+00 3.2805028731426E-03 3.2805369405022E-03 2.1721813124013E-10 + 561 5.6000000000000E+00 3.2399097857441E-03 3.2399432263338E-03 2.0695122674642E-10 + 562 5.6100000000000E+00 3.1998433739090E-03 3.1998761980368E-03 1.9717063407801E-10 + 563 5.6200000000000E+00 3.1602964785415E-03 3.1603286963542E-03 1.8785326548442E-10 + 564 5.6300000000000E+00 3.1212620414692E-03 3.1212936629545E-03 1.7897713174891E-10 + 565 5.6400000000000E+00 3.0827331039990E-03 3.0827641389881E-03 1.7052129041056E-10 + 566 5.6500000000000E+00 3.0447028054936E-03 3.0447332636637E-03 1.6246579526681E-10 + 567 5.6600000000000E+00 3.0071643819674E-03 3.0071942728442E-03 1.5479164883686E-10 + 568 5.6700000000000E+00 2.9701111647034E-03 2.9701404976629E-03 1.4748075740872E-10 + 569 5.6800000000000E+00 2.9335365788875E-03 2.9335653631589E-03 1.4051588791498E-10 + 570 5.6900000000000E+00 2.8974341422637E-03 2.8974623869312E-03 1.3388062664581E-10 + 571 5.7000000000000E+00 2.8617974638073E-03 2.8618251778127E-03 1.2755934022296E-10 + 572 5.7100000000000E+00 2.8266202424172E-03 2.8266474345618E-03 1.2153713881407E-10 + 573 5.7200000000000E+00 2.7918962656263E-03 2.7919229445732E-03 1.1579984023548E-10 + 574 5.7300000000000E+00 2.7576194083303E-03 2.7576455826064E-03 1.1033393625068E-10 + 575 5.7400000000000E+00 2.7237836315344E-03 2.7238093095326E-03 1.0512656078912E-10 + 576 5.7500000000000E+00 2.6903829811177E-03 2.6904081710991E-03 1.0016545914080E-10 + 577 5.7600000000000E+00 2.6574115866154E-03 2.6574362967109E-03 9.5438958740964E-11 + 578 5.7700000000000E+00 2.6248636600173E-03 2.6248878982301E-03 9.0935941532172E-11 + 579 5.7800000000000E+00 2.5927334945851E-03 2.5927572687923E-03 8.6645817745647E-11 + 580 5.7900000000000E+00 2.5610154636845E-03 2.5610387816391E-03 8.2558500465857E-11 + 581 5.8000000000000E+00 2.5297040196351E-03 2.5297268889683E-03 7.8664381683060E-11 + 582 5.8100000000000E+00 2.4987936925770E-03 2.4988161207993E-03 7.4954309800923E-11 + 583 5.8200000000000E+00 2.4682790893520E-03 2.4683010838557E-03 7.1419567665503E-11 + 584 5.8300000000000E+00 2.4381548924024E-03 2.4381764604634E-03 6.8051851865615E-11 + 585 5.8400000000000E+00 2.4084158586847E-03 2.4084370074637E-03 6.4843253132151E-11 + 586 5.8500000000000E+00 2.3790568185987E-03 2.3790775551438E-03 6.1786237683452E-11 + 587 5.8600000000000E+00 2.3500726749326E-03 2.3500930061804E-03 5.8873629174466E-11 + 588 5.8700000000000E+00 2.3214584018222E-03 2.3214783345997E-03 5.6098591682435E-11 + 589 5.8800000000000E+00 2.2932090437262E-03 2.2932285847525E-03 5.3454613760515E-11 + 590 5.8900000000000E+00 2.2653197144149E-03 2.2653388703030E-03 5.0935492801091E-11 + 591 5.9000000000000E+00 2.2377855959746E-03 2.2378043732327E-03 4.8535320344618E-11 + 592 5.9100000000000E+00 2.2106019378254E-03 2.2106203428590E-03 4.6248468155153E-11 + 593 5.9200000000000E+00 2.1837640557537E-03 2.1837820948666E-03 4.4069574981227E-11 + 594 5.9300000000000E+00 2.1572673309583E-03 2.1572850103546E-03 4.1993533718173E-11 + 595 5.9400000000000E+00 2.1311072091099E-03 2.1311245348954E-03 4.0015479323932E-11 + 596 5.9500000000000E+00 2.1052791994252E-03 2.1052961776089E-03 3.8130777489284E-11 + 597 5.9600000000000E+00 2.0797788737534E-03 2.0797955102490E-03 3.6335013540777E-11 + 598 5.9700000000000E+00 2.0546018656759E-03 2.0546181663032E-03 3.4623981991853E-11 + 599 5.9800000000000E+00 2.0297438696194E-03 2.0297598401058E-03 3.2993676630505E-11 + 600 5.9900000000000E+00 2.0052006399817E-03 2.0052162859638E-03 3.1440281154550E-11 + +# +#ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) +#scalar-relativistic version 4.0.1 06/04/2019 +# +#While it is not required under the terms of the GNU GPL, it is +#suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) +#in any publication utilizing these pseudopotentials. +# +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Al 13.00 3 2 4 psp8 +# +# n l f + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 1.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 2 +# +# l, rc, ep, ncon, nbas, qcut + 0 1.92000 -0.28491 4 8 5.00000 + 1 1.94000 -0.09967 4 8 6.50000 + 2 1.94000 0.05000 4 8 7.20000 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.82255 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 2.80000 + 1 2 2.80000 + 2 2 1.50000 +# +# MODEL CORE CHARGE +# icmod, fcfact, rcfact + 3 5.00000 1.30000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -12.00 12.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.0000 0.0100 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + +# *********************************************************************************************** # +# Copyright (c) 2022 Material Physics & Mechanics Group, Georgia Tech # +# Distributed under GNU General Public License 3 (GPL) (https://www.gnu.org/licenses/) # +# Mostafa Faghih Shojaei, John E. Pask, Andrew J. Medford, and Phanish Suryanarayana. # +# "Soft and transferable pseudopotentials from multi-objective optimization." # +# Computer Physics Communications 283 (2023): 108594. (https://doi.org/10.1016/j.cpc.2022.108594) # +# Acknowledgment: U.S. Department of Energy (DOE), Office of Science (SC): DE-SC0019410 # +# *********************************************************************************************** # +# Ecut (1e-3 Ha/atom accuracy): 9 Ha # +# Ecut (1e-4 Ha/atom accuracy): 14 Ha # +# Mesh size (1e-3 Ha/atom accuracy, 12th order FD): 0.51 Bohr # +# Mesh size (1e-4 Ha/atom accuracy, 12th order FD): 0.41 Bohr # +# These are estimates. Actual spacing should always be determined by refining the mesh # +# (or equivalently increasing Ecut) until desired error is achieved. # +# *********************************************************************************************** # + + diff --git a/tests/outputs/Al_socket_bfgs.sparc/SPARC.inpt b/tests/outputs/Al_socket_bfgs.sparc/SPARC.inpt new file mode 100644 index 00000000..46e31ca9 --- /dev/null +++ b/tests/outputs/Al_socket_bfgs.sparc/SPARC.inpt @@ -0,0 +1,20 @@ +# Input File Generated By SPARC ASE Calculator + +LATVEC: +7.65339080963956 0.00000000000000 0.00000000000000 +0.00000000000000 7.65339080963956 0.00000000000000 +0.00000000000000 0.00000000000000 7.65339080963956 +LATVEC_SCALE: 1.00000000000000 1.00000000000000 1.00000000000000 +BC: P P P +EXCHANGE_CORRELATION: GGA_PBE +FD_GRID: 15 15 15 +KPOINT_GRID: 1 1 1 +PRECOND_KERKER_THRESH: 0.00000000000000 +ELEC_TEMP_TYPE: Fermi-Dirac +ELEC_TEMP: 300.00000000000000 +MIXING_PARAMETER: 1.00000000000000 +TOL_SCF: 0.00100000000000 +RELAX_FLAG: 1 +CALC_STRESS: 1 +PRINT_ATOMS: 1 +PRINT_FORCES: 1 diff --git a/tests/outputs/Al_socket_bfgs.sparc/SPARC.ion b/tests/outputs/Al_socket_bfgs.sparc/SPARC.ion new file mode 100644 index 00000000..73749480 --- /dev/null +++ b/tests/outputs/Al_socket_bfgs.sparc/SPARC.ion @@ -0,0 +1,15 @@ +# Ion File Generated by SPARC ASE Calculator +# +# ASE-SORT: +# 0 1 2 3 +# END ASE-SORT + +ATOM_TYPE: Al +N_TYPE_ATOM: 4 +PSEUDO_POT: 13_Al_3_1.9_1.9_pbe_n_v1.0.psp8 +COORD: +0.18773074240366 -0.05225633243875 0.24479079037080 +0.57562186201678 3.73819825488627 3.73820445990562 +4.42355134796394 0.29004829151097 3.64925980231727 +4.03175338265970 3.65154890056322 -0.17602033658026 + diff --git a/tests/outputs/Al_socket_bfgs.sparc/SPARC.out b/tests/outputs/Al_socket_bfgs.sparc/SPARC.out new file mode 100644 index 00000000..9bae536e --- /dev/null +++ b/tests/outputs/Al_socket_bfgs.sparc/SPARC.out @@ -0,0 +1,529 @@ +*************************************************************************** +* SPARC (version Oct 31, 2023) * +* Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * +* Distributed under GNU General Public License 3 (GPL) * +* Start time: Thu Jan 18 00:36:45 2024 * +*************************************************************************** + Input parameters +*************************************************************************** +LATVEC_SCALE: 1 1 1 +LATVEC: +7.653390809639560 0.000000000000000 0.000000000000000 +0.000000000000000 7.653390809639560 0.000000000000000 +0.000000000000000 0.000000000000000 7.653390809639560 +FD_GRID: 15 15 15 +FD_ORDER: 12 +BC: P P P +KPOINT_GRID: 1 1 1 +KPOINT_SHIFT: 0 0 0 +SPIN_TYP: 0 +ELEC_TEMP_TYPE: Fermi-Dirac +SMEARING: 0.000950043469 +EXCHANGE_CORRELATION: GGA_PBE +NSTATES: 12 +CHEB_DEGREE: 17 +CHEFSI_BOUND_FLAG: 0 +CALC_STRESS: 1 +MAXIT_SCF: 100 +MINIT_SCF: 2 +MAXIT_POISSON: 3000 +TOL_SCF: 1.00E-03 +POISSON_SOLVER: AAR +TOL_POISSON: 1.00E-05 +TOL_LANCZOS: 1.00E-02 +TOL_PSEUDOCHARGE: 1.00E-06 +MIXING_VARIABLE: density +MIXING_PRECOND: kerker +TOL_PRECOND: 2.60E-04 +PRECOND_KERKER_KTF: 1 +PRECOND_KERKER_THRESH: 0 +MIXING_PARAMETER: 1 +MIXING_HISTORY: 7 +PULAY_FREQUENCY: 1 +PULAY_RESTART: 0 +REFERENCE_CUTOFF: 0.5 +RHO_TRIGGER: 4 +NUM_CHEFSI: 1 +FIX_RAND: 0 +VERBOSITY: 1 +PRINT_FORCES: 1 +PRINT_ATOMS: 1 +PRINT_EIGEN: 0 +PRINT_DENSITY: 0 +PRINT_ENERGY_DENSITY: 0 +OUTPUT_FILE: SPARC +*************************************************************************** + Socket Mode +*************************************************************************** +SOCKET_HOST: localhost +SOCKET_PORT: 12345 +SOCKET_INET: 1 +SOCKET_MAX_NITER: 10000 +*************************************************************************** + Cell +*************************************************************************** +Lattice vectors (Bohr): +7.653390809639560 0.000000000000000 0.000000000000000 +0.000000000000000 7.653390809639560 0.000000000000000 +0.000000000000000 0.000000000000000 7.653390809639560 +Volume: 4.4829270488E+02 (Bohr^3) +Density: 2.4074929800E-01 (amu/Bohr^3), 2.6978060734E+00 (g/cc) +*************************************************************************** + Parallelization +*************************************************************************** +NP_SPIN_PARAL: 1 +NP_KPOINT_PARAL: 1 +NP_BAND_PARAL: 1 +NP_DOMAIN_PARAL: 1 1 1 +NP_DOMAIN_PHI_PARAL: 1 1 1 +EIG_SERIAL_MAXNS: 1500 +*************************************************************************** + Initialization +*************************************************************************** +Number of processors : 1 +Mesh spacing : 0.510226 (Bohr) +Number of symmetry adapted k-points: 1 +Output printed to : SPARC.out +Total number of atom types : 1 +Total number of atoms : 4 +Total number of electrons : 12 +Atom type 1 (valence electrons) : Al 3 +Pseudopotential : 13_Al_3_1.9_1.9_pbe_n_v1.0.psp8 +Atomic mass : 26.9815385 +Pseudocharge radii of atom type 1 : 7.14 7.14 7.14 (x, y, z dir) +Number of atoms of type 1 : 4 +Estimated total memory usage : 1.99 MB +Estimated memory per processor : 1.99 MB +=================================================================== + Self Consistent Field (SCF#1) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.2627593955E+00 1.805E-01 0.030 +2 -2.2619118767E+00 1.710E-01 0.010 +3 -2.2615893188E+00 1.472E-01 0.010 +4 -2.2607866569E+00 3.320E-02 0.010 +5 -2.2607674504E+00 2.364E-02 0.010 +6 -2.2607683314E+00 2.425E-02 0.010 +7 -2.2607556102E+00 1.134E-02 0.010 +8 -2.2607517840E+00 2.913E-03 0.009 +9 -2.2607514020E+00 2.601E-03 0.009 +10 -2.2607512700E+00 1.464E-04 0.009 +Total number of SCF: 10 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.2607512700E+00 (Ha/atom) +Total free energy : -9.0430050798E+00 (Ha) +Band structure energy : 5.4040674385E-01 (Ha) +Exchange correlation energy : -4.3688920720E+00 (Ha) +Self and correction energy : -1.2498722225E+01 (Ha) +-Entropy*kb*T : -3.2187256026E-03 (Ha) +Fermi level : 1.2855304361E-01 (Ha) +RMS force : 1.0624065419E-02 (Ha/Bohr) +Maximum force : 1.5312083489E-02 (Ha/Bohr) +Time for force calculation : 0.020 (sec) +Pressure : 1.2297139957E+01 (GPa) +Maximum stress : 2.5602364950E+01 (GPa) +Time for stress calculation : 0.040 (sec) +=================================================================== + Self Consistent Field (SCF#2) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.2610638390E+00 2.928E-02 0.012 +2 -2.2611969989E+00 9.227E-02 0.010 +3 -2.2609944295E+00 2.381E-02 0.010 +4 -2.2609908318E+00 2.004E-02 0.010 +5 -2.2609818719E+00 2.306E-03 0.009 +6 -2.2609815645E+00 4.290E-03 0.009 +7 -2.2609810831E+00 3.651E-04 0.009 +Total number of SCF: 7 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.2609810831E+00 (Ha/atom) +Total free energy : -9.0439243323E+00 (Ha) +Band structure energy : 5.4187646271E-01 (Ha) +Exchange correlation energy : -4.3674052066E+00 (Ha) +Self and correction energy : -1.2498731120E+01 (Ha) +-Entropy*kb*T : -3.2252710249E-03 (Ha) +Fermi level : 1.2864674365E-01 (Ha) +RMS force : 9.8710107589E-03 (Ha/Bohr) +Maximum force : 1.4290347619E-02 (Ha/Bohr) +Time for force calculation : 0.020 (sec) +Pressure : 1.2020180515E+01 (GPa) +Maximum stress : 2.5039537332E+01 (GPa) +Time for stress calculation : 0.037 (sec) +=================================================================== + Self Consistent Field (SCF#3) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.2746674624E+00 2.443E-01 0.011 +2 -2.2639251610E+00 2.134E-01 0.010 +3 -2.2630984085E+00 1.274E-01 0.010 +4 -2.2622581614E+00 7.920E-02 0.010 +5 -2.2621163141E+00 5.267E-02 0.010 +6 -2.2620624322E+00 1.505E-02 0.010 +7 -2.2620651239E+00 2.026E-02 0.010 +8 -2.2620626880E+00 1.664E-02 0.009 +9 -2.2620614324E+00 1.418E-02 0.010 +10 -2.2620571470E+00 2.034E-03 0.009 +11 -2.2620573645E+00 4.903E-04 0.009 +Total number of SCF: 11 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.2620573645E+00 (Ha/atom) +Total free energy : -9.0482294580E+00 (Ha) +Band structure energy : 5.5458136874E-01 (Ha) +Exchange correlation energy : -4.3571615124E+00 (Ha) +Self and correction energy : -1.2498757119E+01 (Ha) +-Entropy*kb*T : -3.4512069763E-03 (Ha) +Fermi level : 1.2888316689E-01 (Ha) +RMS force : 2.9541975706E-03 (Ha/Bohr) +Maximum force : 4.1436415971E-03 (Ha/Bohr) +Time for force calculation : 0.020 (sec) +Pressure : 1.0137999660E+01 (GPa) +Maximum stress : 1.8581275996E+01 (GPa) +Time for stress calculation : 0.036 (sec) +=================================================================== + Self Consistent Field (SCF#4) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.2621140237E+00 1.964E-02 0.012 +2 -2.2620744608E+00 2.994E-02 0.010 +3 -2.2620703506E+00 2.571E-02 0.010 +4 -2.2620563827E+00 5.820E-03 0.009 +5 -2.2620557113E+00 3.529E-03 0.009 +6 -2.2620554709E+00 1.248E-04 0.009 +Total number of SCF: 6 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.2620554709E+00 (Ha/atom) +Total free energy : -9.0482218836E+00 (Ha) +Band structure energy : 5.5489195290E-01 (Ha) +Exchange correlation energy : -4.3568367269E+00 (Ha) +Self and correction energy : -1.2498756351E+01 (Ha) +-Entropy*kb*T : -3.4864712847E-03 (Ha) +Fermi level : 1.2884974739E-01 (Ha) +RMS force : 3.0496839782E-03 (Ha/Bohr) +Maximum force : 4.3387984652E-03 (Ha/Bohr) +Time for force calculation : 0.020 (sec) +Pressure : 1.0066401360E+01 (GPa) +Maximum stress : 1.7591384907E+01 (GPa) +Time for stress calculation : 0.036 (sec) +=================================================================== + Self Consistent Field (SCF#5) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.2621141130E+00 2.544E-02 0.012 +2 -2.2620659633E+00 2.972E-02 0.010 +3 -2.2620893261E+00 4.467E-02 0.010 +4 -2.2620504948E+00 2.166E-03 0.009 +5 -2.2620504067E+00 3.101E-03 0.009 +6 -2.2620501171E+00 7.004E-04 0.009 +Total number of SCF: 6 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.2620501171E+00 (Ha/atom) +Total free energy : -9.0482004685E+00 (Ha) +Band structure energy : 5.5551483477E-01 (Ha) +Exchange correlation energy : -4.3562043017E+00 (Ha) +Self and correction energy : -1.2498757493E+01 (Ha) +-Entropy*kb*T : -3.5446928548E-03 (Ha) +Fermi level : 1.2885608668E-01 (Ha) +RMS force : 3.1753477095E-03 (Ha/Bohr) +Maximum force : 4.2126474357E-03 (Ha/Bohr) +Time for force calculation : 0.019 (sec) +Pressure : 9.9223709533E+00 (GPa) +Maximum stress : 1.5852707075E+01 (GPa) +Time for stress calculation : 0.034 (sec) +=================================================================== + Self Consistent Field (SCF#6) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.2621771147E+00 4.115E-02 0.012 +2 -2.2622002511E+00 7.345E-02 0.010 +3 -2.2621167994E+00 4.579E-02 0.010 +4 -2.2620724395E+00 8.221E-03 0.010 +5 -2.2620733795E+00 1.142E-02 0.010 +6 -2.2620709559E+00 1.625E-03 0.009 +7 -2.2620707453E+00 5.696E-04 0.010 +Total number of SCF: 7 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.2620707453E+00 (Ha/atom) +Total free energy : -9.0482829810E+00 (Ha) +Band structure energy : 5.5656781296E-01 (Ha) +Exchange correlation energy : -4.3551097730E+00 (Ha) +Self and correction energy : -1.2498765904E+01 (Ha) +-Entropy*kb*T : -3.6071961872E-03 (Ha) +Fermi level : 1.2899529016E-01 (Ha) +RMS force : 2.9225260848E-03 (Ha/Bohr) +Maximum force : 3.5374466698E-03 (Ha/Bohr) +Time for force calculation : 0.024 (sec) +Pressure : 9.6652627689E+00 (GPa) +Maximum stress : 1.2729029495E+01 (GPa) +Time for stress calculation : 0.037 (sec) +=================================================================== + Self Consistent Field (SCF#7) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.2623014825E+00 3.686E-02 0.012 +2 -2.2622288974E+00 6.606E-02 0.010 +3 -2.2621819891E+00 4.506E-02 0.010 +4 -2.2621392311E+00 6.367E-03 0.010 +5 -2.2621399750E+00 9.428E-03 0.010 +6 -2.2621381817E+00 4.738E-04 0.009 +Total number of SCF: 6 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.2621381817E+00 (Ha/atom) +Total free energy : -9.0485527267E+00 (Ha) +Band structure energy : 5.5724641403E-01 (Ha) +Exchange correlation energy : -4.3543466375E+00 (Ha) +Self and correction energy : -1.2498775377E+01 (Ha) +-Entropy*kb*T : -3.6240235478E-03 (Ha) +Fermi level : 1.2913862801E-01 (Ha) +RMS force : 2.1165183442E-03 (Ha/Bohr) +Maximum force : 3.2843417776E-03 (Ha/Bohr) +Time for force calculation : 0.020 (sec) +Pressure : 9.4967468184E+00 (GPa) +Maximum stress : 1.1001017153E+01 (GPa) +Time for stress calculation : 0.047 (sec) +=================================================================== + Self Consistent Field (SCF#8) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.2623628694E+00 3.201E-02 0.011 +2 -2.2621983504E+00 4.975E-02 0.010 +3 -2.2621941200E+00 4.681E-02 0.010 +4 -2.2621493861E+00 2.465E-03 0.009 +5 -2.2621494405E+00 3.550E-03 0.009 +6 -2.2621491981E+00 9.653E-04 0.009 +Total number of SCF: 6 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.2621491981E+00 (Ha/atom) +Total free energy : -9.0485967924E+00 (Ha) +Band structure energy : 5.5770530045E-01 (Ha) +Exchange correlation energy : -4.3541429567E+00 (Ha) +Self and correction energy : -1.2498775168E+01 (Ha) +-Entropy*kb*T : -3.6244201954E-03 (Ha) +Fermi level : 1.2916244440E-01 (Ha) +RMS force : 1.3239993035E-03 (Ha/Bohr) +Maximum force : 2.2586891251E-03 (Ha/Bohr) +Time for force calculation : 0.019 (sec) +Pressure : 9.4587862943E+00 (GPa) +Maximum stress : 1.1211517884E+01 (GPa) +Time for stress calculation : 0.036 (sec) +=================================================================== + Self Consistent Field (SCF#9) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.2622080925E+00 2.140E-02 0.012 +2 -2.2621219291E+00 2.497E-02 0.010 +3 -2.2621398009E+00 3.742E-02 0.010 +4 -2.2621107497E+00 2.527E-03 0.009 +5 -2.2621110166E+00 3.692E-03 0.009 +6 -2.2621107607E+00 1.603E-04 0.009 +Total number of SCF: 6 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.2621107607E+00 (Ha/atom) +Total free energy : -9.0484430429E+00 (Ha) +Band structure energy : 5.5800190213E-01 (Ha) +Exchange correlation energy : -4.3542267862E+00 (Ha) +Self and correction energy : -1.2498771010E+01 (Ha) +-Entropy*kb*T : -3.6222451544E-03 (Ha) +Fermi level : 1.2914180531E-01 (Ha) +RMS force : 1.1125436351E-03 (Ha/Bohr) +Maximum force : 1.7953880647E-03 (Ha/Bohr) +Time for force calculation : 0.019 (sec) +Pressure : 9.4743923733E+00 (GPa) +Maximum stress : 1.1630807690E+01 (GPa) +Time for stress calculation : 0.034 (sec) +=================================================================== + Self Consistent Field (SCF#10) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.2620999207E+00 3.987E-03 0.012 +2 -2.2620975627E+00 6.982E-03 0.010 +3 -2.2620973005E+00 5.306E-03 0.009 +4 -2.2620968626E+00 1.848E-04 0.009 +Total number of SCF: 4 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.2620968626E+00 (Ha/atom) +Total free energy : -9.0483874503E+00 (Ha) +Band structure energy : 5.5809662230E-01 (Ha) +Exchange correlation energy : -4.3542584954E+00 (Ha) +Self and correction energy : -1.2498769566E+01 (Ha) +-Entropy*kb*T : -3.6212257008E-03 (Ha) +Fermi level : 1.2913580531E-01 (Ha) +RMS force : 1.0562215517E-03 (Ha/Bohr) +Maximum force : 1.7049475517E-03 (Ha/Bohr) +Time for force calculation : 0.019 (sec) +Pressure : 9.4799881674E+00 (GPa) +Maximum stress : 1.1781125485E+01 (GPa) +Time for stress calculation : 0.034 (sec) +=================================================================== + Self Consistent Field (SCF#11) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.2620897589E+00 1.255E-02 0.012 +2 -2.2620694418E+00 2.005E-02 0.009 +3 -2.2620680605E+00 1.763E-02 0.010 +4 -2.2620616768E+00 1.109E-03 0.010 +5 -2.2620623650E+00 1.944E-03 0.009 +6 -2.2620622645E+00 1.187E-04 0.009 +Total number of SCF: 6 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.2620622645E+00 (Ha/atom) +Total free energy : -9.0482490581E+00 (Ha) +Band structure energy : 5.5837586167E-01 (Ha) +Exchange correlation energy : -4.3543096142E+00 (Ha) +Self and correction energy : -1.2498766217E+01 (Ha) +-Entropy*kb*T : -3.6202989515E-03 (Ha) +Fermi level : 1.2914092160E-01 (Ha) +RMS force : 8.5514608573E-04 (Ha/Bohr) +Maximum force : 1.1570533919E-03 (Ha/Bohr) +Time for force calculation : 0.019 (sec) +Pressure : 9.4824165461E+00 (GPa) +Maximum stress : 1.2061518621E+01 (GPa) +Time for stress calculation : 0.035 (sec) +=================================================================== + Self Consistent Field (SCF#12) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.2620856846E+00 1.069E-02 0.012 +2 -2.2620650230E+00 9.689E-03 0.010 +3 -2.2620716417E+00 2.038E-02 0.010 +4 -2.2620633264E+00 8.035E-04 0.009 +Total number of SCF: 4 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.2620633264E+00 (Ha/atom) +Total free energy : -9.0482533056E+00 (Ha) +Band structure energy : 5.5847467101E-01 (Ha) +Exchange correlation energy : -4.3542743220E+00 (Ha) +Self and correction energy : -1.2498765678E+01 (Ha) +-Entropy*kb*T : -3.6207171048E-03 (Ha) +Fermi level : 1.2916066165E-01 (Ha) +RMS force : 6.2416472727E-04 (Ha/Bohr) +Maximum force : 7.1879876758E-04 (Ha/Bohr) +Time for force calculation : 0.019 (sec) +Pressure : 9.4659143518E+00 (GPa) +Maximum stress : 1.2203115132E+01 (GPa) +Time for stress calculation : 0.034 (sec) +=================================================================== + Self Consistent Field (SCF#13) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.2621373977E+00 1.714E-02 0.012 +2 -2.2620854990E+00 1.281E-02 0.010 +3 -2.2621040993E+00 3.227E-02 0.010 +4 -2.2620826483E+00 1.290E-03 0.009 +5 -2.2620826863E+00 2.930E-03 0.009 +6 -2.2620824926E+00 1.695E-04 0.009 +Total number of SCF: 6 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.2620824926E+00 (Ha/atom) +Total free energy : -9.0483299705E+00 (Ha) +Band structure energy : 5.5844609416E-01 (Ha) +Exchange correlation energy : -4.3542424624E+00 (Ha) +Self and correction energy : -1.2498766194E+01 (Ha) +-Entropy*kb*T : -3.6211013215E-03 (Ha) +Fermi level : 1.2918152135E-01 (Ha) +RMS force : 4.2375909479E-04 (Ha/Bohr) +Maximum force : 5.0621658399E-04 (Ha/Bohr) +Time for force calculation : 0.019 (sec) +Pressure : 9.4427294795E+00 (GPa) +Maximum stress : 1.2436124203E+01 (GPa) +Time for stress calculation : 0.035 (sec) +=================================================================== + Self Consistent Field (SCF#14) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.2620942958E+00 3.962E-03 0.012 +2 -2.2620913599E+00 3.286E-03 0.010 +3 -2.2620921939E+00 7.826E-03 0.010 +4 -2.2620908233E+00 1.805E-04 0.009 +Total number of SCF: 4 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.2620908233E+00 (Ha/atom) +Total free energy : -9.0483632931E+00 (Ha) +Band structure energy : 5.5842935009E-01 (Ha) +Exchange correlation energy : -4.3542112663E+00 (Ha) +Self and correction energy : -1.2498767190E+01 (Ha) +-Entropy*kb*T : -3.6210671413E-03 (Ha) +Fermi level : 1.2918284259E-01 (Ha) +RMS force : 3.3022117540E-04 (Ha/Bohr) +Maximum force : 4.5253532370E-04 (Ha/Bohr) +Time for force calculation : 0.019 (sec) +Pressure : 9.4379768197E+00 (GPa) +Maximum stress : 1.2441259418E+01 (GPa) +Time for stress calculation : 0.034 (sec) +=================================================================== + Self Consistent Field (SCF#15) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.2621015250E+00 3.016E-03 0.012 +2 -2.2621002814E+00 4.202E-03 0.009 +3 -2.2621000150E+00 5.030E-03 0.009 +4 -2.2620992586E+00 1.760E-04 0.009 +Total number of SCF: 4 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.2620992586E+00 (Ha/atom) +Total free energy : -9.0483970346E+00 (Ha) +Band structure energy : 5.5840173839E-01 (Ha) +Exchange correlation energy : -4.3541830636E+00 (Ha) +Self and correction energy : -1.2498768127E+01 (Ha) +-Entropy*kb*T : -3.6210658521E-03 (Ha) +Fermi level : 1.2918432661E-01 (Ha) +RMS force : 2.6700312057E-04 (Ha/Bohr) +Maximum force : 3.9272275259E-04 (Ha/Bohr) +Time for force calculation : 0.019 (sec) +Pressure : 9.4333309391E+00 (GPa) +Maximum stress : 1.2438441343E+01 (GPa) +Time for stress calculation : 0.035 (sec) +=================================================================== + Self Consistent Field (SCF#16) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.2621059379E+00 1.313E-03 0.012 +2 -2.2621058237E+00 2.510E-03 0.009 +3 -2.2621054169E+00 1.611E-03 0.010 +4 -2.2621052710E+00 1.688E-04 0.009 +Total number of SCF: 4 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.2621052710E+00 (Ha/atom) +Total free energy : -9.0484210840E+00 (Ha) +Band structure energy : 5.5838201521E-01 (Ha) +Exchange correlation energy : -4.3541665070E+00 (Ha) +Self and correction energy : -1.2498768622E+01 (Ha) +-Entropy*kb*T : -3.6210789167E-03 (Ha) +Fermi level : 1.2918536616E-01 (Ha) +RMS force : 2.2982046686E-04 (Ha/Bohr) +Maximum force : 3.4261534539E-04 (Ha/Bohr) +Time for force calculation : 0.020 (sec) +Pressure : 9.4299535852E+00 (GPa) +Maximum stress : 1.2434461429E+01 (GPa) +Time for stress calculation : 0.035 (sec) diff --git a/tests/outputs/Al_socket_bfgs.sparc/SPARC.static b/tests/outputs/Al_socket_bfgs.sparc/SPARC.static new file mode 100644 index 00000000..a86e2f37 --- /dev/null +++ b/tests/outputs/Al_socket_bfgs.sparc/SPARC.static @@ -0,0 +1,352 @@ +*************************************************************************** + Atom positions (socket step 1) +*************************************************************************** +Fractional coordinates of Al: + 0.0245290940 -0.0068278667 0.0319846192 + 0.0752113509 0.4884368704 0.4884376811 + 0.5779858180 0.0378980113 0.4768160797 + 0.5267930886 0.4771151757 -0.0229990002 +Lattice (Bohr): + 7.6533908096E+00 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 7.6533908096E+00 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 7.6533908096E+00 +Total free energy (Ha): -9.043005079849664E+00 +Atomic forces (Ha/Bohr): + 4.4566189559E-03 -3.2523758136E-04 -9.9029814564E-03 + -2.2797911812E-03 5.5032954634E-03 4.4140808946E-03 + -4.1058931402E-03 -1.3861081323E-02 5.0469760113E-03 + 1.9290653656E-03 8.6830234413E-03 4.4192455054E-04 +Stress (GPa): + -2.1700200334E+01 -2.7156090918E-01 8.3812097917E-01 + -2.7156090918E-01 1.0411145413E+01 3.5640455506E-03 + 8.3812097917E-01 3.5640455506E-03 -2.5602364950E+01 +*************************************************************************** + Atom positions (socket step 2) +*************************************************************************** +Fractional coordinates of Al: + 0.0253374487 -0.0068868593 0.0301883871 + 0.0747978357 0.4894350744 0.4892383202 + 0.5772410790 0.0353838475 0.4777315151 + 0.5271429881 0.4786901281 -0.0229188426 +Lattice (Bohr): + 7.6533908096E+00 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 7.6533908096E+00 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 7.6533908096E+00 +Total free energy (Ha): -9.043924332269620E+00 +Atomic forces (Ha/Bohr): + 4.1141817555E-03 4.5238570540E-05 -9.2710363072E-03 + -2.2915013830E-03 5.0036382802E-03 4.0459553362E-03 + -3.7366114871E-03 -1.3015763287E-02 4.5652684182E-03 + 1.9139311147E-03 7.9668864360E-03 6.5981255277E-04 +Stress (GPa): + -2.1737569519E+01 -2.4354700247E-01 7.4089326714E-01 + -2.4354700247E-01 1.0716565305E+01 2.4739216222E-03 + 7.4089326714E-01 2.4739216222E-03 -2.5039537332E+01 +*************************************************************************** + Atom positions (socket step 3) +*************************************************************************** +Fractional coordinates of Al: + 0.0361010727 -0.0067769988 0.0059364436 + 0.0688073476 0.5025276046 0.4998241605 + 0.5674639411 0.0013370879 0.4896775920 + 0.5321469900 0.4995344969 -0.0211988163 +Lattice (Bohr): + 7.6533908096E+00 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 7.6533908096E+00 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 7.6533908096E+00 +Total free energy (Ha): -9.048229457993589E+00 +Atomic forces (Ha/Bohr): + 1.2572565522E-03 2.2445534722E-03 -1.7554450722E-03 + -2.4236159845E-03 -1.2909152734E-03 -1.2042307758E-03 + -1.4741526153E-03 -4.7143205462E-04 -1.9705332080E-04 + 2.6405120476E-03 -4.8220614425E-04 3.1567291689E-03 +Stress (GPa): + -1.7660088811E+01 -3.1937651315E-02 -1.0493351867E-01 + -3.1937651315E-02 5.8273658283E+00 3.3328319169E-02 + -1.0493351867E-01 3.3328319169E-02 -1.8581275996E+01 +*************************************************************************** + Atom positions (socket step 4) +*************************************************************************** +Fractional coordinates of Al: + 0.0371828312 -0.0063358907 0.0037114290 + 0.0678718118 0.5032941966 0.5004121297 + 0.5664156410 -0.0013969446 0.4905688771 + 0.5330490675 0.5010608293 -0.0204530560 +Lattice (Bohr): + 7.6533908096E+00 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 7.6533908096E+00 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 7.6533908096E+00 +Total free energy (Ha): -9.048221883640080E+00 +Atomic forces (Ha/Bohr): + 1.2504768089E-03 2.2172115804E-03 -1.1982495755E-03 + -2.4521643016E-03 -1.7480290743E-03 -1.5892919823E-03 + -1.4209737497E-03 6.6980435331E-04 -4.7582006224E-04 + 2.6226612424E-03 -1.1389868594E-03 3.2633616200E-03 +Stress (GPa): + -1.6825807897E+01 -1.9969687536E-02 -1.3691503347E-01 + -1.9969687536E-02 4.2179887244E+00 4.0481991823E-02 + -1.3691503347E-01 4.0481991823E-02 -1.7591384907E+01 +*************************************************************************** + Atom positions (socket step 5) +*************************************************************************** +Fractional coordinates of Al: + 0.0391055144 -0.0049357799 0.0002811229 + 0.0657100654 0.5036781174 0.5006133535 + 0.5644752687 -0.0048098619 0.4915946036 + 0.5352285030 0.5026897150 -0.0182497001 +Lattice (Bohr): + 7.6533908096E+00 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 7.6533908096E+00 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 7.6533908096E+00 +Total free energy (Ha): -9.048200468544859E+00 +Atomic forces (Ha/Bohr): + 1.3606406127E-03 1.8996030692E-03 -4.2238340002E-04 + -2.2371853484E-03 -2.0730153654E-03 -1.9101168865E-03 + -1.4451356599E-03 1.9323420126E-03 -7.1091306205E-04 + 2.3216803956E-03 -1.7589297164E-03 3.0434133486E-03 +Stress (GPa): + -1.4949194410E+01 -2.3887127116E-03 -1.4534362871E-01 + -2.3887127116E-03 1.0347886257E+00 4.1213365025E-02 + -1.4534362871E-01 4.1213365025E-02 -1.5852707075E+01 +*************************************************************************** + Atom positions (socket step 6) +*************************************************************************** +Fractional coordinates of Al: + 0.0428449323 -0.0014018506 -0.0053956806 + 0.0608833289 0.5029442950 0.4997093537 + 0.5605956125 -0.0090635664 0.4927092936 + 0.5401954778 0.5041433126 -0.0127835869 +Lattice (Bohr): + 7.6533908096E+00 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 7.6533908096E+00 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 7.6533908096E+00 +Total free energy (Ha): -9.048282981010605E+00 +Atomic forces (Ha/Bohr): + 1.3283684330E-03 9.3468745576E-04 6.6189714926E-04 + -1.3245752525E-03 -1.9174767434E-03 -1.9441330989E-03 + -1.5134284044E-03 3.0749545279E-03 -8.7619521656E-04 + 1.5096352239E-03 -2.0921652403E-03 2.1584311662E-03 +Stress (GPa): + -1.2055898525E+01 3.7003504388E-02 -1.0622839244E-01 + 3.7003504388E-02 -4.2108602864E+00 2.9244527889E-02 + -1.0622839244E-01 2.9244527889E-02 -1.2729029495E+01 +*************************************************************************** + Atom positions (socket step 7) +*************************************************************************** +Fractional coordinates of Al: + 0.0460250065 0.0023785371 -0.0090619679 + 0.0562200713 0.5007634466 0.4975336783 + 0.5571128069 -0.0100419479 0.4926829450 + 0.5451614669 0.5035221549 -0.0069152756 +Lattice (Bohr): + 7.6533908096E+00 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 7.6533908096E+00 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 7.6533908096E+00 +Total free energy (Ha): -9.048552726717467E+00 +Atomic forces (Ha/Bohr): + 1.1357488106E-03 -2.6423515440E-04 1.1426120655E-03 + -3.0527486726E-04 -1.0807635218E-03 -1.3145255654E-03 + -1.3699758701E-03 2.9390086299E-03 -5.2181922187E-04 + 5.3950192673E-04 -1.5940099537E-03 6.9373272178E-04 +Stress (GPa): + -1.1001017153E+01 6.7310514827E-02 -5.8827645574E-02 + 6.7310514827E-02 -7.2010295894E+00 2.4759442842E-02 + -5.8827645574E-02 2.4759442842E-02 -1.0288193713E+01 +*************************************************************************** + Atom positions (socket step 8) +*************************************************************************** +Fractional coordinates of Al: + 0.0468540705 0.0040474710 -0.0086397173 + 0.0545040211 0.4985577595 0.4954670096 + 0.5559966661 -0.0073107361 0.4916471293 + 0.5471645938 0.5013276962 -0.0042350418 +Lattice (Bohr): + 7.6533908096E+00 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 7.6533908096E+00 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 7.6533908096E+00 +Total free energy (Ha): -9.048596792369787E+00 +Atomic forces (Ha/Bohr): + 1.0984765005E-03 -1.0396092120E-03 7.6284171179E-04 + 5.8345273549E-05 -1.3338428533E-04 -5.7527212974E-04 + -1.2694381976E-03 1.8667355759E-03 7.4172207389E-05 + 1.1261642358E-04 -6.9374207852E-04 -2.6174178944E-04 +Stress (GPa): + -1.1211517884E+01 7.0140380277E-02 -3.7517766296E-02 + 7.0140380277E-02 -7.2626157845E+00 2.5417740520E-02 + -3.7517766296E-02 2.5417740520E-02 -9.9022252143E+00 +*************************************************************************** + Atom positions (socket step 9) +*************************************************************************** +Fractional coordinates of Al: + 0.0465977476 0.0040217212 -0.0068255720 + 0.0546353156 0.4973500838 0.4943112545 + 0.5560836356 -0.0042249814 0.4907443180 + 0.5472026527 0.4994753671 -0.0039906207 +Lattice (Bohr): + 7.6533908096E+00 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 7.6533908096E+00 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 7.6533908096E+00 +Total free energy (Ha): -9.048443042885342E+00 +Atomic forces (Ha/Bohr): + 1.1565582227E-03 -1.3642227610E-03 1.5712300497E-04 + 7.9591338167E-05 4.7603049423E-04 -1.0753345325E-04 + -1.2820276154E-03 8.2350585205E-04 5.0104641941E-04 + 4.5878054510E-05 6.4686414676E-05 -5.5063597114E-04 +Stress (GPa): + -1.1630807690E+01 5.5862124858E-02 -1.6004945453E-02 + 5.5862124858E-02 -6.6821479113E+00 1.8289422875E-02 + -1.6004945453E-02 1.8289422875E-02 -1.0110221518E+01 +*************************************************************************** + Atom positions (socket step 10) +*************************************************************************** +Fractional coordinates of Al: + 0.0466232775 0.0035522033 -0.0062491254 + 0.0549103694 0.4973138442 0.4941669770 + 0.5560152181 -0.0033936676 0.4906657466 + 0.5469704865 0.4991498107 -0.0043442185 +Lattice (Bohr): + 7.6533908096E+00 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 7.6533908096E+00 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 7.6533908096E+00 +Total free energy (Ha): -9.048387450279211E+00 +Atomic forces (Ha/Bohr): + 1.1352762100E-03 -1.2719622951E-03 1.0295666553E-05 + 7.3119108443E-06 5.1791400044E-04 -5.6108869858E-05 + -1.2442013966E-03 5.9149167004E-04 5.3163720181E-04 + 1.0161327575E-04 1.6255662465E-04 -4.8582399850E-04 +Stress (GPa): + -1.1781125485E+01 4.7378633852E-02 -1.0403616724E-02 + 4.7378633852E-02 -6.4451174304E+00 1.5314544056E-02 + -1.0403616724E-02 1.5314544056E-02 -1.0213721587E+01 +*************************************************************************** + Atom positions (socket step 11) +*************************************************************************** +Fractional coordinates of Al: + 0.0477599462 0.0015657649 -0.0049280199 + 0.0553892258 0.4974883835 0.4936246267 + 0.5546665338 -0.0008125038 0.4908605451 + 0.5467036457 0.4983805460 -0.0053177721 +Lattice (Bohr): + 7.6533908096E+00 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 7.6533908096E+00 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 7.6533908096E+00 +Total free energy (Ha): -9.048249058106970E+00 +Atomic forces (Ha/Bohr): + 7.4407954738E-04 -8.1431876704E-04 -3.4928945662E-04 + -2.7662535597E-04 5.8187664216E-04 1.0321570833E-04 + -8.1013175831E-04 -1.8224536610E-04 5.4726817882E-04 + 3.4267756690E-04 4.1468749098E-04 -3.0119443053E-04 +Stress (GPa): + -1.2061518621E+01 1.7475543112E-02 -4.0642443617E-03 + 1.7475543112E-02 -6.2636899202E+00 6.7221087286E-03 + -4.0642443617E-03 6.7221087286E-03 -1.0122041097E+01 +*************************************************************************** + Atom positions (socket step 12) +*************************************************************************** +Fractional coordinates of Al: + 0.0494108402 0.0001174296 -0.0050432847 + 0.0551461468 0.4980155092 0.4934049669 + 0.5528484331 -0.0000149138 0.4915278686 + 0.5471139314 0.4985041656 -0.0056501709 +Lattice (Bohr): + 7.6533908096E+00 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 7.6533908096E+00 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 7.6533908096E+00 +Total free energy (Ha): -9.048253305603767E+00 +Atomic forces (Ha/Bohr): + 4.3676008044E-04 -4.1836676261E-04 -3.1464288776E-04 + -3.3750193084E-04 4.3269895938E-04 9.3636705547E-05 + -4.7208791022E-04 -3.5595884545E-04 4.0877619016E-04 + 3.7282976062E-04 3.4162664868E-04 -1.8777000795E-04 +Stress (GPa): + -1.2203115132E+01 2.2170646146E-03 -1.3736572926E-02 + 2.2170646146E-03 -6.4920578476E+00 2.6777801414E-03 + -1.3736572926E-02 2.6777801414E-03 -9.7025700759E+00 +*************************************************************************** + Atom positions (socket step 13) +*************************************************************************** +Fractional coordinates of Al: + 0.0521962668 -0.0014282466 -0.0062173771 + 0.0541407884 0.4988825992 0.4931879811 + 0.5498399581 -0.0000161226 0.4927631597 + 0.5483423382 0.4991839606 -0.0054943839 +Lattice (Bohr): + 7.6533908096E+00 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 7.6533908096E+00 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 7.6533908096E+00 +Total free energy (Ha): -9.048329970452803E+00 +Atomic forces (Ha/Bohr): + -3.2309228429E-04 1.6823064445E-04 6.9749281938E-05 + -4.6562998681E-04 3.4956838663E-05 -4.7497557743E-05 + 2.8633295621E-04 -1.9488266042E-04 3.9321290195E-05 + 5.0238931490E-04 -8.3048226859E-06 -6.1573014389E-05 +Stress (GPa): + -1.2436124203E+01 -7.3310518794E-03 -2.4636142129E-02 + -7.3310518794E-03 -6.9467042678E+00 -3.5432173026E-03 + -2.4636142129E-02 -3.5432173026E-03 -8.9453599681E+00 +*************************************************************************** + Atom positions (socket step 14) +*************************************************************************** +Fractional coordinates of Al: + 0.0518804454 -0.0007635494 -0.0065013042 + 0.0538547813 0.4986797127 0.4931835297 + 0.5501883057 -0.0005155940 0.4926313493 + 0.5485958191 0.4992216214 -0.0050741949 +Lattice (Bohr): + 7.6533908096E+00 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 7.6533908096E+00 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 7.6533908096E+00 +Total free energy (Ha): -9.048363293104227E+00 +Atomic forces (Ha/Bohr): + -2.2973347576E-04 -1.5673672441E-05 1.2950271533E-04 + -3.7414509829E-04 9.6581849775E-05 -4.0482696297E-05 + 1.8331339716E-04 -8.2494696930E-05 7.8044741296E-05 + 4.2056517688E-04 1.5865195967E-06 -1.6706476033E-04 +Stress (GPa): + -1.2441259418E+01 -1.0295443377E-03 -2.6325047879E-02 + -1.0295443377E-03 -6.9146445314E+00 -7.3444827006E-04 + -2.6325047879E-02 -7.3444827006E-04 -8.9580265100E+00 +*************************************************************************** + Atom positions (socket step 15) +*************************************************************************** +Fractional coordinates of Al: + 0.0516736982 -0.0003637419 -0.0066803475 + 0.0535787784 0.4985859618 0.4931719605 + 0.5504031608 -0.0008624922 0.4925840652 + 0.5488637142 0.4992624629 -0.0048362983 +Lattice (Bohr): + 7.6533908096E+00 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 7.6533908096E+00 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 7.6533908096E+00 +Total free energy (Ha): -9.048397034578793E+00 +Atomic forces (Ha/Bohr): + -1.3285155974E-04 -1.2875379086E-04 1.6351228013E-04 + -2.6692984515E-04 1.2636620228E-04 -3.0210951210E-05 + 8.4455482386E-05 1.7449495151E-06 1.0079333144E-04 + 3.1532592250E-04 6.4263906442E-07 -2.3409466037E-04 +Stress (GPa): + -1.2438441343E+01 3.1288719535E-03 -2.7694587661E-02 + 3.1288719535E-03 -6.9097961095E+00 1.2195975348E-03 + -2.7694587661E-02 1.2195975348E-03 -8.9517553647E+00 +*************************************************************************** + Atom positions (socket step 16) +*************************************************************************** +Fractional coordinates of Al: + 0.0516393792 -0.0003384205 -0.0066996289 + 0.0534115870 0.4986204138 0.4931573322 + 0.5504209033 -0.0009477715 0.4926285451 + 0.5490474820 0.4992879689 -0.0048468686 +Lattice (Bohr): + 7.6533908096E+00 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 7.6533908096E+00 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 7.6533908096E+00 +Total free energy (Ha): -9.048421084035816E+00 +Atomic forces (Ha/Bohr): + -8.9459229067E-05 -1.3894103251E-04 1.6479275601E-04 + -1.9950604227E-04 1.1862774942E-04 -2.6632765871E-05 + 4.0928161882E-05 2.6944517630E-05 9.8100234944E-05 + 2.4803710945E-04 -6.6312345417E-06 -2.3626022509E-04 +Stress (GPa): + -1.2434461429E+01 3.5866264644E-03 -2.7746902750E-02 + 3.5866264644E-03 -6.9280063003E+00 1.2935503053E-03 + -2.7746902750E-02 1.2935503053E-03 -8.9273930260E+00 diff --git a/tests/outputs/Al_socket_bfgs.sparc/sparc-socket.traj b/tests/outputs/Al_socket_bfgs.sparc/sparc-socket.traj new file mode 100644 index 00000000..705712c5 Binary files /dev/null and b/tests/outputs/Al_socket_bfgs.sparc/sparc-socket.traj differ diff --git a/tests/outputs/Al_socket_bfgs.sparc/sparc.log b/tests/outputs/Al_socket_bfgs.sparc/sparc.log new file mode 100644 index 00000000..7934f6b9 --- /dev/null +++ b/tests/outputs/Al_socket_bfgs.sparc/sparc.log @@ -0,0 +1,11752 @@ + +Creating SPARC_INPUT_MPI datatype took 0.009 ms +Initializing ... +Checking input arguments parsed by command line. +Socket host = localhost +Socket port is 12345 +Socket inet flag is 1 +Socket mode is 1 +Using socket? 1 +socket host localhost +socket port 12345 + +Checking inputs parsed by commandline took 0.069 ms + +Set default values took 0.002 ms +Reading input file SPARC.inpt + +Reading input file took 4.558 ms +Reading ion file SPARC.ion +Number of atom types : 1. +Total number of atoms: 4. + +Time for finding element is 0.001 ms +Element type for atom_type Al is Al +Default atomic mass for Al is 26.981538 +pseudo_dir # 1 = 13_Al_3_1.9_1.9_pbe_n_v1.0.psp8 + +Reading ion file took 5.998 ms +Reading pseudopotential (PSP) file. +Reading pseudopotential: 13_Al_3_1.9_1.9_pbe_n_v1.0.psp8 +Input element type: Al +pspcod = 8, pspxc = 11 + +fchrg = 5.00000000 > 0.0 (icmod != 0) +This pseudopotential contains non-linear core correction. + +fchrg = 5.000000, READING MODEL CORE CHARGE! + +l = 0, r_core read 1.92652, change to rmax where |UdV| < 1E-8, 1.94000. +l = 1, r_core read 1.94971, change to rmax where |UdV| < 1E-8, 1.96000. +l = 2, r_core read 1.94971, change to rmax where |UdV| < 1E-8, 1.96000. + +Reading pseudopotential file took 6.213 ms + +Freeing SPARC_INPUT_MPI datatype took 0.001 ms +Broadcasting Atom info. using MPI_Pack & MPI_Unpack in SPARC took 0.023 ms +XC GGA_PBE decomposition: +ixc: 2 3 0 0, with option 1 1 +isgradient 1, usefock: 0 +spin_typ: 0, SOC_flag: 0, Nspin: 1, Nspinor: 1, Nspinor_eig 1, occfac 2.00 +Nspdentd: 1, Nspdend: 1, Nspden: 1, Nmag: 0 + +Checking existence of (0) out file(s) took 0.538 ms + + +CELL_TYP: 0 + + +Range: + 7.653391 7.653391 7.653391 + +COORD AFTER MAPPING: + 0.187731 7.601134 0.244791 + 0.575622 3.738198 3.738204 + 4.423551 0.290048 3.649260 + 4.031753 3.651549 7.477370 + +Max eigenvalue of -0.5*Lap is 39.8980786142350, time taken: 0.030 ms +h_eff = 0.51, npl = 17 +[k1_red,k2_red,k3_red] = 0.0000 0.0000 0.0000 +After symmetry reduction, Nkpts_sym = 1 +k1[ 0]: 0.0000, k2[ 0]: 0.0000, k3[ 0]: 0.0000, kptwt[ 0]: 1.000 + +rank = 0, Copying data from SPARC_Input into SPARC & set up subcomm took 1.392 ms +Set up communicators. + +--set up spincomm took 0.019 ms + +--set up kptcomm took 0.057 ms + + kpt_topo #0, kptcomm topology dims = {1, 1, 1}, nodes/proc = {15.00,15.00,15.00} + +--set up bandcomm took 0.002 ms +rank = 0, dmcomm dims = {1, 1, 1} +gridsizes = [15, 15, 15], Nstates = 12, dmcomm dims = [1, 1, 1] + +--set up dmcomm took 0.004 ms + +--set up blacscomm took 0.002 ms +rank = 0, size_blacscomm = 1, ScaLAPACK topology Dims = (1, 1) +nproc = 1, size_blacscomm = 1 = dims[0] * dims[1] = (1, 1) +rank = 0, my blacs rank = 0, BLCYC size (3375, 12), actual size (3375, 12) +rank = 0, mb = nb = 12, mbQ = nbQ = 64 +rank = 0, nr_Hp = 12, nc_Hp = 12 +======================================================================== +Poisson domain decomposition:np total = 1, {Nx, Ny, Nz} = {15, 15, 15} +nproc used = 1 = {1, 1, 1}, nodes/proc = {15.00, 15.00, 15.00} + + +--set up dmcomm_phi took 0.010 ms +======Set_D2D_Target: find receivers in each process (c_ndgrid) in send_comm took 0.001 ms +======Set_D2D_Target: Gather and Scatter receivers in send_comm took 0.003 ms + +----------------------------------------------- +Parallelization summary +Total number of processors: 1 +----------------------------------------------- +== Psi domain == +Total number of processors used for Psi domain: 1 +npspin : 1 +# of spin per spincomm : 1 +npkpt : 1 +# of k-points per kptcomm : 1 +npband : 1 +# of bands per bandcomm : 12 +npdomain: 1 +Embeded Cartesian topology dims: (1,1,1) +# of FD-grid points per processor: 3375 = (15,15,15) +----------------------------------------------- +== Phi domain == +Total number of processors used for Phi domain: 1 +Embeded Cartesian topology dims: (1,1,1) +# of FD-grid points per processor: 3375 = (15,15,15) +----------------------------------------------- + +Calculate_SplineDerivRadFun took 0.110 ms +Rbmax_x = 15.102261, Rbmax_y = 15.102261, Rbmax_z = 15.102261 +rlen_ex = 74088, nxp = 42, nyp = 42, nzp = 42 +time spent on qsort: 0.250 ms. +time spent on vectorized spline interp: 0.346 ms. +Z = 3,rb_x = 8.531130,rb_y = 8.531130,rb_z = 8.531130,error = 1.800E-09,Bint = -3.0000000018000 +Z = 3,rb_x = 5.245565,rb_y = 5.245565,rb_z = 5.245565,error = 7.114E-06,Bint = -3.0000071136240 +Z = 3,rb_x = 6.888348,rb_y = 6.888348,rb_z = 6.888348,error = 6.071E-07,Bint = -2.9999993928806 +Z = 3,rb_x = 6.066956,rb_y = 6.066956,rb_z = 6.066956,error = 1.221E-05,Bint = -2.9999877859906 +Z = 3,rb_x = 6.477652,rb_y = 6.477652,rb_z = 6.477652,error = 3.531E-06,Bint = -3.0000035314261 +dx = 0.510226, dy = 0.510226, dz = 0.510226, Ncube_x = 14, Ncube_y = 14, Ncube_z = 14 +ityp = 0, converged in 5 iters, err_cur = 6.07E-07, TOL = 1.00E-06, rb = {6.888348, 6.888348, 6.888348}, after proj to grid rb = {7.143165, 7.143165, 7.143165} +time for finding rb using bisection: 0.260 ms. + +Calculating rb for all atom types took 0.919 ms +---------------------- +Estimated memory usage +Total: 1.99 MB +orbitals : 1.08 MB +global sized vectors : 738.28 kB +subspace matrices : 3.38 kB +others : 184.91 kB +---------------------------------------------- +Estimated memory usage per processor: 1.99 MB + + +CELL_TYP: 0 + +[k1_red,k2_red,k3_red] = 0.0000 0.0000 0.0000 +After symmetry reduction, Nkpts_sym = 1 +k1[ 0]: 0.0000, k2[ 0]: 0.0000, k3[ 0]: 0.0000, kptwt[ 0]: 1.000 +Rbmax_x = 15.102261, Rbmax_y = 15.102261, Rbmax_z = 15.102261 +rlen_ex = 74088, nxp = 42, nyp = 42, nzp = 42 +time spent on qsort: 0.176 ms. +time spent on vectorized spline interp: 0.416 ms. +Z = 3,rb_x = 8.531130,rb_y = 8.531130,rb_z = 8.531130,error = 1.800E-09,Bint = -3.0000000018000 +Z = 3,rb_x = 5.245565,rb_y = 5.245565,rb_z = 5.245565,error = 7.114E-06,Bint = -3.0000071136240 +Z = 3,rb_x = 6.888348,rb_y = 6.888348,rb_z = 6.888348,error = 6.071E-07,Bint = -2.9999993928806 +Z = 3,rb_x = 6.066956,rb_y = 6.066956,rb_z = 6.066956,error = 1.221E-05,Bint = -2.9999877859906 +Z = 3,rb_x = 6.477652,rb_y = 6.477652,rb_z = 6.477652,error = 3.531E-06,Bint = -3.0000035314261 +dx = 0.510226, dy = 0.510226, dz = 0.510226, Ncube_x = 14, Ncube_y = 14, Ncube_z = 14 +ityp = 0, converged in 5 iters, err_cur = 6.07E-07, TOL = 1.00E-06, rb = {6.888348, 6.888348, 6.888348}, after proj to grid rb = {7.143165, 7.143165, 7.143165} +time for finding rb using bisection: 0.276 ms. +Start ground-state calculation. + +Computing nearest neighbor distance (5.107 Bohr) takes 0.001 ms + +WARNING: REFERENCE_CUFOFF (0.500000 Bohr) < MESH_SPACING (dx 0.510226 Bohr, dy 0.510226 Bohr, dz 0.510226 Bohr) in SCF#1 +Calculating electron density ... +Finding atoms that influence the local process domain ... + +Finding influencing atoms took 0.006 ms +Calculating pseudocharge density ... +the global sum of int_b = -12.0000005635883, sum_int_rho = 11.6707314458320 +PosCharge = 12.000000563588, NegCharge = -11.670731445832, scal_fac = 1.028213237472 +After scaling, int_rho = 12.0000005635882, PosCharge + NegCharge - NetCharge = 3.375e-14 +--Calculate Vref took 0.649 ms +--Calculate rho_guess took 3.497 ms + + integral of b = -12.0000005635883, + int{b} + Nelectron + NetCharge = -5.636e-07, + Esc = -12.4987222253415, + MPI_Allreduce took 0.003 ms + +Calculating b & b_ref took 8.930 ms +Finding atoms that has nonlocal influence on the local process domain ... +rank = 0, time for nonlocal influencing atoms: 0.019 ms + +Finding nonlocal influencing atoms in psi-domain took 0.027 ms +Calculate nonlocal projectors ... +rank = 0, Time for spherical harmonics: 0.023 ms + +Calculating nonlocal projectors in psi-domain took 0.068 ms +Finding atoms that has nonlocal influence on the local process domain ... +rank = 0, time for nonlocal influencing atoms: 0.015 ms + +Finding nonlocal influencing atoms in kptcomm_topo took 0.077 ms +Calculate nonlocal projectors ... +rank = 0, Time for spherical harmonics: 0.022 ms + +Calculating nonlocal projectors in kptcomm_topo took 0.070 ms +Initializing Kohn-Sham orbitals ... +Finished setting random orbitals. Time taken: 0.501 ms +Initializing electron density ... +Start SCF calculation ... +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000056358827, int_rho = 12.00000056358824, int_b + int_rho = -3.375e-14, checking this took 0.004 ms +2-norm of RHS = 35.7143614523832, which took 0.005 ms + +iter_count = 66, r_2norm = 1.552e-04, tol*||rhs|| = 3.571e-04 + +Anderson update took 1.443 ms, out of which F'*F took 0.227 ms; b-Ax took 1.586 ms, out of which Lap took 1.510 ms +Solving Poisson took 3.768 ms +rank = 0, XC calculation took 0.377 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.022 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.000 ms +rank = 0, Veff calculation and Bcast (non-blocking) took 0.112 ms +------------- +SCF iter 1 +------------- + +Time for setting up initial guess for Lanczos: 0.038 ms + +Start Lanczos algorithm ... +Wait for veff to be bcasted took 0.000 ms +rank = 0, One H*x took 0.043 ms + Lanczos iter 14, eigmin = -0.221713647, eigmax = 39.610038962, err_eigmin = 1.881e-04, err_eigmax = 9.254e-03, taking 0.982 ms. +rank = 0, Lanczos took 0.994 ms, eigmin = -0.221713647096, eigmax = 40.006139351179 + + Chebfilt 1, in Chebyshev filtering, lambda_cutoff = 19.842213, lowerbound = -0.321714, upperbound = 40.006139 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (12 columns, degree = 17): 5.375 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.065 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.072 ms +rank = 0, finding HY took 0.362 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 0.076 ms +Rank 0, Project_Hamiltonian used 0.543 ms +Total time for projection: 0.545 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.169 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.060 ms +rank = 0, Solve_Generalized_EigenProblem used 0.241 ms + first calculated eigval = 0.371832545612876 + last calculated eigval = 1.590125115748397 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = 0.37183254561288 +lambda[ 2] = 0.61014061048846 +lambda[ 3] = 0.67030164021321 +lambda[ 4] = 0.84589542937452 +lambda[ 5] = 0.89116419030184 +lambda[ 6] = 1.02938547451326 +lambda[ 7] = 1.07137762666924 +lambda[ 8] = 1.17399369172937 +lambda[ 9] = 1.22642225351707 +lambda[ 10] = 1.35702246176993 +lambda[ 11] = 1.53221377243837 +lambda[ 12] = 1.59012511574840 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.243 ms +rank = 0, subspace rotation using ScaLAPACK took 0.038 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.044 ms + +Total time for subspace rotation: 0.044 ms +collect_all_lambda took: 0.002 ms +Calculate Efermi locally took: 0.044 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 1.057048987438 calculate fermi energy took 0.052 ms + + Chebfilt 2, in Chebyshev filtering, lambda_cutoff = 1.690125, lowerbound = -0.321714, upperbound = 40.006139 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (12 columns, degree = 17): 5.598 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.033 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.040 ms +rank = 0, finding HY took 0.348 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 0.042 ms +Rank 0, Project_Hamiltonian used 0.551 ms +Total time for projection: 0.552 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.061 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.005 ms +rank = 0, Solve_Generalized_EigenProblem used 0.071 ms + first calculated eigval = -0.211239571110101 + last calculated eigval = 0.546393398263641 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.21123957111010 +lambda[ 2] = 0.08302895827957 +lambda[ 3] = 0.10502088521304 +lambda[ 4] = 0.14816488968372 +lambda[ 5] = 0.19910550564041 +lambda[ 6] = 0.22846013716163 +lambda[ 7] = 0.23876650654767 +lambda[ 8] = 0.42225893623099 +lambda[ 9] = 0.44453289115821 +lambda[ 10] = 0.46911391251420 +lambda[ 11] = 0.51212045540446 +lambda[ 12] = 0.54639339826364 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.072 ms +rank = 0, subspace rotation using ScaLAPACK took 0.039 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.047 ms + +Total time for subspace rotation: 0.048 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.233613352485 calculate fermi energy took 0.005 ms + + Chebfilt 3, in Chebyshev filtering, lambda_cutoff = 0.646393, lowerbound = -0.321714, upperbound = 40.006139 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (12 columns, degree = 17): 5.513 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.034 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.041 ms +rank = 0, finding HY took 0.346 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 0.042 ms +Rank 0, Project_Hamiltonian used 0.465 ms +Total time for projection: 0.466 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.017 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.004 ms +rank = 0, Solve_Generalized_EigenProblem used 0.034 ms + first calculated eigval = -0.222211895510265 + last calculated eigval = 0.414666602909389 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22221189551027 +lambda[ 2] = 0.07268959059714 +lambda[ 3] = 0.08084386986555 +lambda[ 4] = 0.08946946241236 +lambda[ 5] = 0.12865080485148 +lambda[ 6] = 0.13122120536159 +lambda[ 7] = 0.14190404062490 +lambda[ 8] = 0.36224985143618 +lambda[ 9] = 0.38896305165147 +lambda[ 10] = 0.40214026484217 +lambda[ 11] = 0.40930947806811 +lambda[ 12] = 0.41466660290939 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.036 ms +rank = 0, subspace rotation using ScaLAPACK took 0.037 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.063 ms + +Total time for subspace rotation: 0.064 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.136593598951 calculate fermi energy took 0.008 ms + + Chebfilt 4, in Chebyshev filtering, lambda_cutoff = 0.514667, lowerbound = -0.321714, upperbound = 40.006139 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (12 columns, degree = 17): 5.729 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.033 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.067 ms +rank = 0, finding HY took 0.356 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 0.042 ms +Rank 0, Project_Hamiltonian used 0.506 ms +Total time for projection: 0.509 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.023 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.003 ms +rank = 0, Solve_Generalized_EigenProblem used 0.047 ms + first calculated eigval = -0.222343396936790 + last calculated eigval = 0.408532671729545 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22234339693679 +lambda[ 2] = 0.07140166096529 +lambda[ 3] = 0.08045480021082 +lambda[ 4] = 0.08185274831589 +lambda[ 5] = 0.12514258875123 +lambda[ 6] = 0.12924400160371 +lambda[ 7] = 0.13264628758067 +lambda[ 8] = 0.35644108491890 +lambda[ 9] = 0.38212470082062 +lambda[ 10] = 0.39256734917989 +lambda[ 11] = 0.40005900015905 +lambda[ 12] = 0.40853267172955 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.050 ms +rank = 0, subspace rotation using ScaLAPACK took 0.076 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.085 ms + +Total time for subspace rotation: 0.086 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.130953676865 calculate fermi energy took 0.005 ms +rank = 0, --- Calculate rho: sum over local bands took 0.009 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.000 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.001 ms +rank = 0, Calculating density and magnetization took 26.304 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.007 ms +rank = 0, Transfering density and magnetization took 0.008 ms +Etot = -9.051037581898 +Eband = 0.532503498550 +E1 = 2.876075013050 +E2 = -0.079999450583 +E3 = -4.366801337371 +Exc = -4.406105399839 +Esc = -12.498722225342 +Entropy = -0.001589256271 +dE = 0.000e+00, dEband = 1.331e-01 +rank = 0, Calculating/Estimating energy took 0.035 ms, Etot = -9.051037582, dEtot = 2.263e+00, dEband = 1.331e-01 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.8751889009066, which took 0.005 ms + +iter_count = 30, r_2norm = 2.196e-04, tol*||rhs|| = 2.278e-04 + +Anderson update took 0.372 ms, out of which F'*F took 0.119 ms; b-Ax took 0.824 ms, out of which Lap took 0.787 ms +rank = 0, Mixing (+ precond) took 1.631 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000056358827, int_rho = 12.00000056358824, int_b + int_rho = -3.375e-14, checking this took 0.004 ms +2-norm of RHS = 37.0516215482632, which took 0.005 ms + +iter_count = 42, r_2norm = 1.583e-04, tol*||rhs|| = 3.705e-04 + +Anderson update took 0.508 ms, out of which F'*F took 0.188 ms; b-Ax took 1.246 ms, out of which Lap took 1.072 ms +Solving Poisson took 2.063 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.006 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.017 ms + +This SCF took 30.470 ms, scf error = 1.805e-01 +------------- +SCF iter 2 +------------- + + Chebfilt 5, in Chebyshev filtering, lambda_cutoff = 0.508533, lowerbound = -0.222343, upperbound = 40.006139 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (12 columns, degree = 17): 5.515 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.034 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.044 ms +rank = 0, finding HY took 0.346 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 0.041 ms +Rank 0, Project_Hamiltonian used 0.455 ms +Total time for projection: 0.456 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.020 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.003 ms +rank = 0, Solve_Generalized_EigenProblem used 0.029 ms + first calculated eigval = -0.220954842156434 + last calculated eigval = 0.403689329730620 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22095484215643 +lambda[ 2] = 0.07548275827462 +lambda[ 3] = 0.08084303257571 +lambda[ 4] = 0.08233642866599 +lambda[ 5] = 0.12519082149274 +lambda[ 6] = 0.12845503224174 +lambda[ 7] = 0.13128474840635 +lambda[ 8] = 0.36036666295332 +lambda[ 9] = 0.37939302795391 +lambda[ 10] = 0.38957481189345 +lambda[ 11] = 0.39609761154222 +lambda[ 12] = 0.40368932973062 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.031 ms +rank = 0, subspace rotation using ScaLAPACK took 0.038 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.057 ms + +Total time for subspace rotation: 0.058 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.129892172318 calculate fermi energy took 0.005 ms +rank = 0, --- Calculate rho: sum over local bands took 0.009 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.000 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.001 ms +rank = 0, Calculating density and magnetization took 6.181 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.005 ms +rank = 0, Transfering density and magnetization took 0.011 ms +Etot = -9.047647506942 +Eband = 0.543814122867 +E1 = 2.976710835482 +E2 = 0.040668010468 +E3 = -4.356083732004 +Exc = -4.382971899785 +Esc = -12.498722225342 +Entropy = -0.001894061701 +dE = 0.000e+00, dEband = 2.828e-03 +rank = 0, Calculating/Estimating energy took 0.032 ms, Etot = -9.047647507, dEtot = 8.475e-04, dEband = 2.828e-03 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.4763819121796, which took 0.005 ms + +iter_count = 36, r_2norm = 4.309e-05, tol*||rhs|| = 1.240e-04 + +Anderson update took 0.402 ms, out of which F'*F took 0.142 ms; b-Ax took 1.018 ms, out of which Lap took 0.973 ms +rank = 0, Mixing (+ precond) took 1.844 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000056358827, int_rho = 12.00000056358823, int_b + int_rho = -3.553e-14, checking this took 0.003 ms +2-norm of RHS = 37.2247883647117, which took 0.005 ms + +iter_count = 36, r_2norm = 3.702e-04, tol*||rhs|| = 3.722e-04 + +Anderson update took 0.362 ms, out of which F'*F took 0.125 ms; b-Ax took 0.933 ms, out of which Lap took 0.894 ms +Solving Poisson took 1.627 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.005 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.018 ms + +This SCF took 10.111 ms, scf error = 1.710e-01 +------------- +SCF iter 3 +------------- + + Chebfilt 6, in Chebyshev filtering, lambda_cutoff = 0.503689, lowerbound = -0.220955, upperbound = 40.006139 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (12 columns, degree = 17): 5.389 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.033 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.077 ms +rank = 0, finding HY took 0.298 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 0.041 ms +Rank 0, Project_Hamiltonian used 0.481 ms +Total time for projection: 0.483 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.019 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.003 ms +rank = 0, Solve_Generalized_EigenProblem used 0.029 ms + first calculated eigval = -0.221297488969821 + last calculated eigval = 0.402143653023826 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22129748896982 +lambda[ 2] = 0.07480241332454 +lambda[ 3] = 0.08052340173966 +lambda[ 4] = 0.08204159917545 +lambda[ 5] = 0.12516807376433 +lambda[ 6] = 0.12799248271120 +lambda[ 7] = 0.13104632380394 +lambda[ 8] = 0.35869981582463 +lambda[ 9] = 0.37818702028495 +lambda[ 10] = 0.38818027808366 +lambda[ 11] = 0.39811846417655 +lambda[ 12] = 0.40214365302383 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.031 ms +rank = 0, subspace rotation using ScaLAPACK took 0.038 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.055 ms + +Total time for subspace rotation: 0.056 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.129552876031 calculate fermi energy took 0.005 ms +rank = 0, --- Calculate rho: sum over local bands took 0.043 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.000 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.002 ms +rank = 0, Calculating density and magnetization took 6.046 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.006 ms +rank = 0, Transfering density and magnetization took 0.006 ms +Etot = -9.046357275161 +Eband = 0.539566524045 +E1 = 2.994704840621 +E2 = 0.054557962087 +E3 = -4.350888174685 +Exc = -4.376417830660 +Esc = -12.498722225342 +Entropy = -0.001818796423 +dE = 0.000e+00, dEband = 1.062e-03 +rank = 0, Calculating/Estimating energy took 0.034 ms, Etot = -9.046357275, dEtot = 3.226e-04, dEband = 1.062e-03 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.1780445111652, which took 0.005 ms + +iter_count = 36, r_2norm = 2.056e-05, tol*||rhs|| = 4.635e-05 + +Anderson update took 0.433 ms, out of which F'*F took 0.177 ms; b-Ax took 0.998 ms, out of which Lap took 0.952 ms +rank = 0, Mixing (+ precond) took 1.857 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000056358827, int_rho = 12.00000056358823, int_b + int_rho = -3.730e-14, checking this took 0.003 ms +2-norm of RHS = 37.3916576100520, which took 0.004 ms + +iter_count = 36, r_2norm = 2.251e-04, tol*||rhs|| = 3.739e-04 + +Anderson update took 0.354 ms, out of which F'*F took 0.123 ms; b-Ax took 0.815 ms, out of which Lap took 0.776 ms +Solving Poisson took 1.433 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.005 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.016 ms + +This SCF took 9.824 ms, scf error = 1.472e-01 +------------- +SCF iter 4 +------------- + + Chebfilt 7, in Chebyshev filtering, lambda_cutoff = 0.502144, lowerbound = -0.221297, upperbound = 40.006139 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (12 columns, degree = 17): 5.472 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.034 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.046 ms +rank = 0, finding HY took 0.354 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 0.041 ms +Rank 0, Project_Hamiltonian used 0.465 ms +Total time for projection: 0.466 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.023 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.004 ms +rank = 0, Solve_Generalized_EigenProblem used 0.035 ms + first calculated eigval = -0.221490068563585 + last calculated eigval = 0.400695325610527 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22149006856358 +lambda[ 2] = 0.07427780884324 +lambda[ 3] = 0.08042414309959 +lambda[ 4] = 0.08182622572925 +lambda[ 5] = 0.12701084511018 +lambda[ 6] = 0.12768136680303 +lambda[ 7] = 0.12914691539752 +lambda[ 8] = 0.35747032364826 +lambda[ 9] = 0.37657096984226 +lambda[ 10] = 0.38594653730841 +lambda[ 11] = 0.39560411802019 +lambda[ 12] = 0.40069532561053 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.037 ms +rank = 0, subspace rotation using ScaLAPACK took 0.070 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.079 ms + +Total time for subspace rotation: 0.080 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.128726015632 calculate fermi energy took 0.005 ms +rank = 0, --- Calculate rho: sum over local bands took 0.009 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.000 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.001 ms +rank = 0, Calculating density and magnetization took 6.102 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.006 ms +rank = 0, Transfering density and magnetization took 0.007 ms +Etot = -9.043146627653 +Eband = 0.540796182973 +E1 = 3.010661474474 +E2 = 0.068820398517 +E3 = -4.347432600886 +Exc = -4.371381021113 +Esc = -12.498722225342 +Entropy = -0.003113241014 +dE = 0.000e+00, dEband = 3.074e-04 +rank = 0, Calculating/Estimating energy took 0.039 ms, Etot = -9.043146628, dEtot = 8.027e-04, dEband = 3.074e-04 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0809931967264, which took 0.005 ms + +iter_count = 36, r_2norm = 7.002e-06, tol*||rhs|| = 2.109e-05 + +Anderson update took 0.374 ms, out of which F'*F took 0.158 ms; b-Ax took 0.976 ms, out of which Lap took 0.934 ms +rank = 0, Mixing (+ precond) took 1.756 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000056358827, int_rho = 12.00000056358823, int_b + int_rho = -3.553e-14, checking this took 0.004 ms +2-norm of RHS = 37.4665281100255, which took 0.005 ms + +iter_count = 36, r_2norm = 7.322e-05, tol*||rhs|| = 3.747e-04 + +Anderson update took 0.348 ms, out of which F'*F took 0.122 ms; b-Ax took 0.807 ms, out of which Lap took 0.752 ms +Solving Poisson took 1.407 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.006 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.027 ms + +This SCF took 9.748 ms, scf error = 3.320e-02 +------------- +SCF iter 5 +------------- + + Chebfilt 8, in Chebyshev filtering, lambda_cutoff = 0.500695, lowerbound = -0.221490, upperbound = 40.006139 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (12 columns, degree = 17): 5.573 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.034 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.042 ms +rank = 0, finding HY took 0.291 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 0.043 ms +Rank 0, Project_Hamiltonian used 0.469 ms +Total time for projection: 0.470 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.018 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.003 ms +rank = 0, Solve_Generalized_EigenProblem used 0.023 ms + first calculated eigval = -0.221544099112959 + last calculated eigval = 0.399184311576389 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22154409911296 +lambda[ 2] = 0.07432439174342 +lambda[ 3] = 0.08045880028756 +lambda[ 4] = 0.08175464489152 +lambda[ 5] = 0.12666474062229 +lambda[ 6] = 0.12790960482313 +lambda[ 7] = 0.12895303529209 +lambda[ 8] = 0.35729454627704 +lambda[ 9] = 0.37523418460031 +lambda[ 10] = 0.38457098290674 +lambda[ 11] = 0.39501695571198 +lambda[ 12] = 0.39918431157639 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.024 ms +rank = 0, subspace rotation using ScaLAPACK took 0.075 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.085 ms + +Total time for subspace rotation: 0.086 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.128656218016 calculate fermi energy took 0.005 ms +rank = 0, --- Calculate rho: sum over local bands took 0.009 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.000 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.001 ms +rank = 0, Calculating density and magnetization took 6.203 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.005 ms +rank = 0, Transfering density and magnetization took 0.006 ms +Etot = -9.043069801509 +Eband = 0.540290528564 +E1 = 3.016974686000 +E2 = 0.075453828525 +E3 = -4.346798069855 +Exc = -4.369825657058 +Esc = -12.498722225342 +Entropy = -0.003131375003 +dE = 0.000e+00, dEband = 1.264e-04 +rank = 0, Calculating/Estimating energy took 0.059 ms, Etot = -9.043069802, dEtot = 1.921e-05, dEband = 1.264e-04 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0548706017863, which took 0.005 ms + +iter_count = 36, r_2norm = 3.357e-06, tol*||rhs|| = 1.428e-05 + +Anderson update took 0.339 ms, out of which F'*F took 0.175 ms; b-Ax took 0.999 ms, out of which Lap took 0.955 ms +rank = 0, Mixing (+ precond) took 1.790 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000056358827, int_rho = 12.00000056358824, int_b + int_rho = -2.842e-14, checking this took 0.003 ms +2-norm of RHS = 37.4938476506981, which took 0.005 ms + +iter_count = 30, r_2norm = 2.923e-04, tol*||rhs|| = 3.749e-04 + +Anderson update took 0.344 ms, out of which F'*F took 0.104 ms; b-Ax took 0.719 ms, out of which Lap took 0.687 ms +Solving Poisson took 1.295 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.005 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.014 ms + +This SCF took 9.753 ms, scf error = 2.364e-02 +------------- +SCF iter 6 +------------- + + Chebfilt 9, in Chebyshev filtering, lambda_cutoff = 0.499184, lowerbound = -0.221544, upperbound = 40.006139 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (12 columns, degree = 17): 5.530 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.033 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.068 ms +rank = 0, finding HY took 0.385 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 0.042 ms +Rank 0, Project_Hamiltonian used 0.521 ms +Total time for projection: 0.522 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.019 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.003 ms +rank = 0, Solve_Generalized_EigenProblem used 0.024 ms + first calculated eigval = -0.221541871025798 + last calculated eigval = 0.398043747584202 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22154187102580 +lambda[ 2] = 0.07433642743031 +lambda[ 3] = 0.08049201380254 +lambda[ 4] = 0.08175584866292 +lambda[ 5] = 0.12713541995832 +lambda[ 6] = 0.12738768187854 +lambda[ 7] = 0.12893876504501 +lambda[ 8] = 0.35709401877692 +lambda[ 9] = 0.37397466838113 +lambda[ 10] = 0.38331586999284 +lambda[ 11] = 0.39487614402462 +lambda[ 12] = 0.39804374758420 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.025 ms +rank = 0, subspace rotation using ScaLAPACK took 0.038 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.040 ms + +Total time for subspace rotation: 0.040 ms +collect_all_lambda took: 0.000 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.128570728179 calculate fermi energy took 0.010 ms +rank = 0, --- Calculate rho: sum over local bands took 0.009 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.000 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.001 ms +rank = 0, Calculating density and magnetization took 6.169 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.005 ms +rank = 0, Transfering density and magnetization took 0.011 ms +Etot = -9.043073325787 +Eband = 0.540476690865 +E1 = 3.019032250658 +E2 = 0.078011994848 +E3 = -4.346715809445 +Exc = -4.369374173030 +Esc = -12.498722225342 +Entropy = -0.003189683535 +dE = 0.000e+00, dEband = 4.654e-05 +rank = 0, Calculating/Estimating energy took 0.039 ms, Etot = -9.043073326, dEtot = 8.811e-07, dEband = 4.654e-05 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0139919287981, which took 0.005 ms + +iter_count = 36, r_2norm = 1.806e-06, tol*||rhs|| = 3.643e-06 + +Anderson update took 0.355 ms, out of which F'*F took 0.161 ms; b-Ax took 0.991 ms, out of which Lap took 0.929 ms +rank = 0, Mixing (+ precond) took 1.792 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000056358827, int_rho = 12.00000056358824, int_b + int_rho = -3.197e-14, checking this took 0.003 ms +2-norm of RHS = 37.5163342238975, which took 0.004 ms + +iter_count = 30, r_2norm = 1.611e-04, tol*||rhs|| = 3.752e-04 + +Anderson update took 0.340 ms, out of which F'*F took 0.105 ms; b-Ax took 0.698 ms, out of which Lap took 0.665 ms +Solving Poisson took 1.266 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.005 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.018 ms + +This SCF took 9.704 ms, scf error = 2.425e-02 +------------- +SCF iter 7 +------------- + + Chebfilt 10, in Chebyshev filtering, lambda_cutoff = 0.498044, lowerbound = -0.221542, upperbound = 40.006139 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (12 columns, degree = 17): 5.747 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.033 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.041 ms +rank = 0, finding HY took 0.406 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 0.042 ms +Rank 0, Project_Hamiltonian used 0.506 ms +Total time for projection: 0.507 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.021 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.003 ms +rank = 0, Solve_Generalized_EigenProblem used 0.030 ms + first calculated eigval = -0.221553989831937 + last calculated eigval = 0.397156923707695 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22155398983194 +lambda[ 2] = 0.07434316533362 +lambda[ 3] = 0.08048554483271 +lambda[ 4] = 0.08174000961875 +lambda[ 5] = 0.12704218599762 +lambda[ 6] = 0.12747829239934 +lambda[ 7] = 0.12888007299828 +lambda[ 8] = 0.35702875846121 +lambda[ 9] = 0.37285639973016 +lambda[ 10] = 0.38218818428644 +lambda[ 11] = 0.39405314975433 +lambda[ 12] = 0.39715692370770 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.032 ms +rank = 0, subspace rotation using ScaLAPACK took 0.060 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.070 ms + +Total time for subspace rotation: 0.071 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.128550510985 calculate fermi energy took 0.005 ms +rank = 0, --- Calculate rho: sum over local bands took 0.009 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.000 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.001 ms +rank = 0, Calculating density and magnetization took 6.405 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.005 ms +rank = 0, Transfering density and magnetization took 0.017 ms +Etot = -9.043022440984 +Eband = 0.540379574278 +E1 = 3.020871651140 +E2 = 0.079986834956 +E3 = -4.346557631141 +Exc = -4.368911306611 +Esc = -12.498722225342 +Entropy = -0.003210930634 +dE = 0.000e+00, dEband = 2.428e-05 +rank = 0, Calculating/Estimating energy took 0.037 ms, Etot = -9.043022441, dEtot = 1.272e-05, dEband = 2.428e-05 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0084413272013, which took 0.005 ms + +iter_count = 36, r_2norm = 6.079e-07, tol*||rhs|| = 2.198e-06 + +Anderson update took 0.356 ms, out of which F'*F took 0.141 ms; b-Ax took 0.927 ms, out of which Lap took 0.885 ms +rank = 0, Mixing (+ precond) took 1.757 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000056358827, int_rho = 12.00000056358824, int_b + int_rho = -3.197e-14, checking this took 0.003 ms +2-norm of RHS = 37.5173414087331, which took 0.004 ms + +iter_count = 24, r_2norm = 1.734e-04, tol*||rhs|| = 3.752e-04 + +Anderson update took 0.260 ms, out of which F'*F took 0.084 ms; b-Ax took 0.589 ms, out of which Lap took 0.561 ms +Solving Poisson took 1.076 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.005 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.017 ms + +This SCF took 9.720 ms, scf error = 1.134e-02 +------------- +SCF iter 8 +------------- + + Chebfilt 11, in Chebyshev filtering, lambda_cutoff = 0.497157, lowerbound = -0.221554, upperbound = 40.006139 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (12 columns, degree = 17): 5.642 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.034 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.036 ms +rank = 0, finding HY took 0.368 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 0.072 ms +Rank 0, Project_Hamiltonian used 0.536 ms +Total time for projection: 0.537 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.018 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.003 ms +rank = 0, Solve_Generalized_EigenProblem used 0.027 ms + first calculated eigval = -0.221554594974099 + last calculated eigval = 0.396681443832628 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22155459497410 +lambda[ 2] = 0.07434019322416 +lambda[ 3] = 0.08047533920542 +lambda[ 4] = 0.08174520987654 +lambda[ 5] = 0.12700142933703 +lambda[ 6] = 0.12753113480327 +lambda[ 7] = 0.12887141996706 +lambda[ 8] = 0.35693846486431 +lambda[ 9] = 0.37189821602589 +lambda[ 10] = 0.38133615574307 +lambda[ 11] = 0.39342980746519 +lambda[ 12] = 0.39668144383263 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.029 ms +rank = 0, subspace rotation using ScaLAPACK took 0.038 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.047 ms + +Total time for subspace rotation: 0.048 ms +collect_all_lambda took: 0.000 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.128554257564 calculate fermi energy took 0.005 ms +rank = 0, --- Calculate rho: sum over local bands took 0.027 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.000 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.001 ms +rank = 0, Calculating density and magnetization took 6.326 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.005 ms +rank = 0, Transfering density and magnetization took 0.006 ms +Etot = -9.043007135892 +Eband = 0.540369028830 +E1 = 3.020970546203 +E2 = 0.080070643101 +E3 = -4.346542365158 +Exc = -4.368882861595 +Esc = -12.498722225342 +Entropy = -0.003213346046 +dE = 0.000e+00, dEband = 2.636e-06 +rank = 0, Calculating/Estimating energy took 0.031 ms, Etot = -9.043007136, dEtot = 3.826e-06, dEband = 2.636e-06 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0022408449987, which took 0.005 ms + +iter_count = 36, r_2norm = 2.861e-07, tol*||rhs|| = 5.834e-07 + +Anderson update took 0.354 ms, out of which F'*F took 0.141 ms; b-Ax took 0.961 ms, out of which Lap took 0.900 ms +rank = 0, Mixing (+ precond) took 1.695 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000056358827, int_rho = 12.00000056358824, int_b + int_rho = -2.842e-14, checking this took 0.003 ms +2-norm of RHS = 37.5179196364485, which took 0.004 ms + +iter_count = 18, r_2norm = 2.110e-04, tol*||rhs|| = 3.752e-04 + +Anderson update took 0.272 ms, out of which F'*F took 0.107 ms; b-Ax took 0.493 ms, out of which Lap took 0.423 ms +Solving Poisson took 0.920 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.005 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.014 ms + +This SCF took 9.352 ms, scf error = 2.913e-03 +------------- +SCF iter 9 +------------- + + Chebfilt 12, in Chebyshev filtering, lambda_cutoff = 0.496681, lowerbound = -0.221555, upperbound = 40.006139 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (12 columns, degree = 17): 5.568 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.034 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.036 ms +rank = 0, finding HY took 0.401 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 0.087 ms +Rank 0, Project_Hamiltonian used 0.550 ms +Total time for projection: 0.551 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.019 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.003 ms +rank = 0, Solve_Generalized_EigenProblem used 0.030 ms + first calculated eigval = -0.221552288076153 + last calculated eigval = 0.396340542248618 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22155228807615 +lambda[ 2] = 0.07434636055417 +lambda[ 3] = 0.08047302485050 +lambda[ 4] = 0.08174910687242 +lambda[ 5] = 0.12701853465451 +lambda[ 6] = 0.12752150926896 +lambda[ 7] = 0.12886739113550 +lambda[ 8] = 0.35690718594796 +lambda[ 9] = 0.37115169181132 +lambda[ 10] = 0.38067240292127 +lambda[ 11] = 0.39288026173701 +lambda[ 12] = 0.39634054224862 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.031 ms +rank = 0, subspace rotation using ScaLAPACK took 0.038 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.053 ms + +Total time for subspace rotation: 0.054 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.128553469494 calculate fermi energy took 0.005 ms +rank = 0, --- Calculate rho: sum over local bands took 0.009 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.000 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.001 ms +rank = 0, Calculating density and magnetization took 6.252 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.005 ms +rank = 0, Transfering density and magnetization took 0.006 ms +Etot = -9.043005608107 +Eband = 0.540404884781 +E1 = 3.020968774434 +E2 = 0.080119122825 +E3 = -4.346577913467 +Exc = -4.368897584668 +Esc = -12.498722225342 +Entropy = -0.003218247953 +dE = 0.000e+00, dEband = 8.964e-06 +rank = 0, Calculating/Estimating energy took 0.033 ms, Etot = -9.043005608, dEtot = 3.819e-07, dEband = 8.964e-06 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0005400381110, which took 0.005 ms + +iter_count = 36, r_2norm = 8.247e-08, tol*||rhs|| = 1.406e-07 + +Anderson update took 0.379 ms, out of which F'*F took 0.160 ms; b-Ax took 0.994 ms, out of which Lap took 0.948 ms +rank = 0, Mixing (+ precond) took 1.878 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000056358827, int_rho = 12.00000056358824, int_b + int_rho = -3.197e-14, checking this took 0.003 ms +2-norm of RHS = 37.5181249704095, which took 0.004 ms + +iter_count = 12, r_2norm = 2.184e-04, tol*||rhs|| = 3.752e-04 + +Anderson update took 0.155 ms, out of which F'*F took 0.042 ms; b-Ax took 0.323 ms, out of which Lap took 0.308 ms +Solving Poisson took 0.594 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.005 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.019 ms + +This SCF took 9.113 ms, scf error = 2.601e-03 +------------- +SCF iter 10 +------------- + + Chebfilt 13, in Chebyshev filtering, lambda_cutoff = 0.496341, lowerbound = -0.221552, upperbound = 40.006139 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (12 columns, degree = 17): 5.514 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.033 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.035 ms +rank = 0, finding HY took 0.343 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 0.041 ms +Rank 0, Project_Hamiltonian used 0.494 ms +Total time for projection: 0.495 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.018 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.003 ms +rank = 0, Solve_Generalized_EigenProblem used 0.027 ms + first calculated eigval = -0.221552181994756 + last calculated eigval = 0.396082613875790 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22155218199476 +lambda[ 2] = 0.07434657842766 +lambda[ 3] = 0.08047543848027 +lambda[ 4] = 0.08174854184043 +lambda[ 5] = 0.12701225090399 +lambda[ 6] = 0.12752788077003 +lambda[ 7] = 0.12886500870862 +lambda[ 8] = 0.35687899233566 +lambda[ 9] = 0.37060597788070 +lambda[ 10] = 0.38014336053325 +lambda[ 11] = 0.39236750702637 +lambda[ 12] = 0.39608261387579 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.029 ms +rank = 0, subspace rotation using ScaLAPACK took 0.037 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.045 ms + +Total time for subspace rotation: 0.046 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.128553043610 calculate fermi energy took 0.005 ms +rank = 0, --- Calculate rho: sum over local bands took 0.009 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.000 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.001 ms +rank = 0, Calculating density and magnetization took 6.141 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.005 ms +rank = 0, Transfering density and magnetization took 0.006 ms +Etot = -9.043005079850 +Eband = 0.540406743852 +E1 = 3.020979215195 +E2 = 0.080134924601 +E3 = -4.346576908684 +Exc = -4.368892072035 +Esc = -12.498722225342 +Entropy = -0.003218725603 +dE = 0.000e+00, dEband = 4.648e-07 +rank = 0, Calculating/Estimating energy took 0.044 ms, Etot = -9.043005080, dEtot = 1.321e-07, dEband = 4.648e-07 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0002109776988, which took 0.005 ms + +iter_count = 36, r_2norm = 1.850e-08, tol*||rhs|| = 5.492e-08 + +Anderson update took 0.396 ms, out of which F'*F took 0.161 ms; b-Ax took 1.066 ms, out of which Lap took 1.022 ms +rank = 0, Mixing (+ precond) took 1.879 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000056358827, int_rho = 12.00000056358823, int_b + int_rho = -4.086e-14, checking this took 0.003 ms +2-norm of RHS = 37.5181074496949, which took 0.005 ms + +iter_count = 6, r_2norm = 1.895e-04, tol*||rhs|| = 3.752e-04 + +Anderson update took 0.073 ms, out of which F'*F took 0.021 ms; b-Ax took 0.132 ms, out of which Lap took 0.126 ms +Solving Poisson took 0.299 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.005 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.077 ms + +This SCF took 8.853 ms, scf error = 1.464e-04 +The last 12 occupations of kpoints #1 are (Nelectron = 12): +lambda[ 1] = -0.22155218199476, occ[ 1] = 2.00000000000000 +lambda[ 2] = 0.07434657842766, occ[ 2] = 2.00000000000000 +lambda[ 3] = 0.08047543848027, occ[ 3] = 2.00000000000000 +lambda[ 4] = 0.08174854184043, occ[ 4] = 2.00000000000000 +lambda[ 5] = 0.12701225090399, occ[ 5] = 1.67008998457949 +lambda[ 6] = 0.12752788077003, occ[ 6] = 1.49263567274015 +lambda[ 7] = 0.12886500870862, occ[ 7] = 0.83727490624854 +lambda[ 8] = 0.35687899233566, occ[ 8] = 0.00000000000000 +lambda[ 9] = 0.37060597788070, occ[ 9] = 0.00000000000000 +lambda[ 10] = 0.38014336053325, occ[ 10] = 0.00000000000000 +lambda[ 11] = 0.39236750702637, occ[ 11] = 0.00000000000000 +lambda[ 12] = 0.39608261387579, occ[ 12] = 0.00000000000000 + +k = [0.000, 0.000, 0.000] +Occupation of state 11 (90%) = 0.000000000000000. +Occupation of state 12 (100%) = 0.000000000000000. +Start calculating local components of forces ... +time for sorting and interpolate pseudopotential: 0.428 ms, time for Allreduce/Reduce: 0.000 ms +Time for calculating local force components: 5.367 ms +Start Calculating nonlocal forces +force_nloc = + 0.02084853674185 -0.00526371887665 -0.02709847833703 + -0.01506986466388 0.01735865642507 0.00158695962868 + -0.02269103503172 -0.03717347266631 0.02052737800490 + 0.01508798825096 0.02558700027115 0.00499714379964 +force_loc = + -0.01401184075207 0.00419119717235 0.01365395277497 + 0.01084020636312 -0.00980407252631 0.00318489364183 + 0.01606147331577 0.01888680360036 -0.01302523658141 + -0.01123086786201 -0.01388645354173 -0.00394083165283 +Time for calculating nonlocal force components: 0.391 ms +forces_xc: + -0.00237509114971 0.00074249363358 0.00355722577678 + 0.00195485300377 -0.00205607892471 -0.00034209070475 + 0.00252865445992 0.00442079725328 -0.00243948374102 + -0.00192306913916 -0.00302231377752 -0.00059870592511 +Time for calculating XC forces components: 14.700 ms + Cartesian force = + 0.00445661895586 -0.00032523758136 -0.00990298145645 + -0.00227979118121 0.00550329546341 0.00441408089461 + -0.00410589314023 -0.01386108132331 0.00504697601131 + 0.00192906536558 0.00868302344126 0.00044192455054 +Start calculating exchange-correlation components of stress ... +Start calculating NLCC exchange-correlation components of stress ... +time for sorting and interpolate pseudopotential: 0.828 ms, time for Allreduce/Reduce: 0.000 ms +NLCC XC contribution to stress (GPa): + 79.285939370551901 -0.066107321857793 -0.075217730134779 + -0.066107321857793 79.907150791195463 0.032576120021820 + -0.075217730134779 0.032576120021820 79.295533054491457 + +XC contribution to stress (GPa): + 78.202067809496711 -0.054711119474139 -0.071798234731655 + -0.054711119474139 78.762576848878794 0.027028997355736 + -0.071798234731655 0.027028997355736 78.206681469427707 +Time for calculating exchange-correlation stress components: 15.020 ms +Start calculating local components of stress ... +time for sorting and interpolate pseudopotential: 0.818 ms, time for Allreduce/Reduce: 0.000 ms + +Electrostatics contribution to stress (GPa): + 161.114559305148276 -0.380558979582463 0.370099202528522 + -0.380558979582463 172.538013910639563 0.052310038612893 + 0.370099202528522 0.052310038612893 160.422868400037800 +Time for calculating local stress components: 23.011 ms +Start calculating stress contributions from kinetic and nonlocal psp. + +Non-local contribution to stress (GPa): + -91.066642877891567 0.384249506912051 0.402564142206159 + 0.384249506912051 -96.082192020534706 -0.196243128824403 + 0.402564142206159 -0.196243128824403 -91.203319538191892 + +Kinetic contribution to stress (GPa): + -169.950184570502813 -0.220540317037471 0.137255869166297 + -0.220540317037471 -144.807253325979843 0.120468138406407 + 0.137255869166297 0.120468138406407 -173.028595281016749 +Time for calculating nonlocal+kinetic stress components: 1.249 ms + +Electronic contribution to stress (GPa): + -21.700200333749379 -0.271560909182023 0.838120979169322 + -0.271560909182023 10.411145413003791 0.003564045550632 + 0.838120979169322 0.003564045550632 -25.602364949743112 + + +CELL_TYP: 0 + +[k1_red,k2_red,k3_red] = 0.0000 0.0000 0.0000 +After symmetry reduction, Nkpts_sym = 1 +k1[ 0]: 0.0000, k2[ 0]: 0.0000, k3[ 0]: 0.0000, kptwt[ 0]: 1.000 +Rbmax_x = 15.102261, Rbmax_y = 15.102261, Rbmax_z = 15.102261 +rlen_ex = 74088, nxp = 42, nyp = 42, nzp = 42 +time spent on qsort: 0.109 ms. +time spent on vectorized spline interp: 0.404 ms. +Z = 3,rb_x = 8.531130,rb_y = 8.531130,rb_z = 8.531130,error = 1.800E-09,Bint = -3.0000000018000 +Z = 3,rb_x = 5.245565,rb_y = 5.245565,rb_z = 5.245565,error = 7.114E-06,Bint = -3.0000071136240 +Z = 3,rb_x = 6.888348,rb_y = 6.888348,rb_z = 6.888348,error = 6.071E-07,Bint = -2.9999993928806 +Z = 3,rb_x = 6.066956,rb_y = 6.066956,rb_z = 6.066956,error = 1.221E-05,Bint = -2.9999877859906 +Z = 3,rb_x = 6.477652,rb_y = 6.477652,rb_z = 6.477652,error = 3.531E-06,Bint = -3.0000035314261 +dx = 0.510226, dy = 0.510226, dz = 0.510226, Ncube_x = 14, Ncube_y = 14, Ncube_z = 14 +ityp = 0, converged in 5 iters, err_cur = 6.07E-07, TOL = 1.00E-06, rb = {6.888348, 6.888348, 6.888348}, after proj to grid rb = {7.143165, 7.143165, 7.143165} +time for finding rb using bisection: 0.392 ms. +Start ground-state calculation. + +Computing nearest neighbor distance (5.132 Bohr) takes 0.001 ms + +WARNING: REFERENCE_CUFOFF (0.500000 Bohr) < MESH_SPACING (dx 0.510226 Bohr, dy 0.510226 Bohr, dz 0.510226 Bohr) in SCF#2 +Calculating electron density ... +Finding atoms that influence the local process domain ... + +Finding influencing atoms took 0.005 ms +Calculating pseudocharge density ... +the global sum of int_b = -12.0000005673870, sum_int_rho = 11.6708947159663 +PosCharge = 12.000000567387, NegCharge = -11.670894715966, scal_fac = 1.028198853595 +After scaling, int_rho = 12.0000005673870, PosCharge + NegCharge - NetCharge = 0.000e+00 +--Calculate Vref took 0.852 ms +--Calculate rho_guess took 4.306 ms + + integral of b = -12.0000005673870, + int{b} + Nelectron + NetCharge = -5.674e-07, + Esc = -12.4987311196342, + MPI_Allreduce took 0.003 ms + +Calculating b & b_ref took 10.999 ms +Finding atoms that has nonlocal influence on the local process domain ... +rank = 0, time for nonlocal influencing atoms: 0.023 ms + +Finding nonlocal influencing atoms in psi-domain took 0.032 ms +Calculate nonlocal projectors ... +rank = 0, Time for spherical harmonics: 0.027 ms + +Calculating nonlocal projectors in psi-domain took 0.081 ms +Finding atoms that has nonlocal influence on the local process domain ... +rank = 0, time for nonlocal influencing atoms: 0.019 ms + +Finding nonlocal influencing atoms in kptcomm_topo took 0.055 ms +Calculate nonlocal projectors ... +rank = 0, Time for spherical harmonics: 0.076 ms + +Calculating nonlocal projectors in kptcomm_topo took 0.136 ms +Initializing Kohn-Sham orbitals ... +Initializing electron density ... +Start SCF calculation ... +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000056738704, int_rho = 12.00000056738704, int_b + int_rho = -7.105e-15, checking this took 0.005 ms +2-norm of RHS = 37.5323805631503, which took 0.006 ms + +iter_count = 36, r_2norm = 3.315e-04, tol*||rhs|| = 3.753e-04 + +Anderson update took 0.478 ms, out of which F'*F took 0.190 ms; b-Ax took 1.156 ms, out of which Lap took 1.103 ms +Solving Poisson took 2.054 ms +rank = 0, XC calculation took 0.539 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.018 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.000 ms +rank = 0, Veff calculation and Bcast (non-blocking) took 0.027 ms +------------- +SCF iter 1 +------------- + +Time for setting up initial guess for Lanczos: 0.040 ms + +Start Lanczos algorithm ... +Wait for veff to be bcasted took 0.000 ms +rank = 0, One H*x took 0.051 ms + Lanczos iter 14, eigmin = -0.220801105, eigmax = 39.606605449, err_eigmin = 8.685e-05, err_eigmax = 8.894e-03, taking 1.038 ms. +rank = 0, Lanczos took 1.051 ms, eigmin = -0.220801105326, eigmax = 40.002671503907 + + Chebfilt 1, in Chebyshev filtering, lambda_cutoff = 0.496083, lowerbound = -0.320801, upperbound = 40.002672 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (12 columns, degree = 17): 6.195 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.038 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.045 ms +rank = 0, finding HY took 0.389 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 0.044 ms +Rank 0, Project_Hamiltonian used 0.496 ms +Total time for projection: 0.497 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.117 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.012 ms +rank = 0, Solve_Generalized_EigenProblem used 0.138 ms + first calculated eigval = -0.221071295886775 + last calculated eigval = 0.395865718355510 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22107129588677 +lambda[ 2] = 0.07524925954890 +lambda[ 3] = 0.08070519375462 +lambda[ 4] = 0.08200458839546 +lambda[ 5] = 0.12746989995728 +lambda[ 6] = 0.12769682357862 +lambda[ 7] = 0.12904688940594 +lambda[ 8] = 0.35800127616795 +lambda[ 9] = 0.37097170582396 +lambda[ 10] = 0.38018350134374 +lambda[ 11] = 0.39256516907419 +lambda[ 12] = 0.39586571835551 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.139 ms +rank = 0, subspace rotation using ScaLAPACK took 0.041 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.047 ms + +Total time for subspace rotation: 0.048 ms +collect_all_lambda took: 0.002 ms +Calculate Efermi locally took: 0.003 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.128801404997 calculate fermi energy took 0.018 ms +rank = 0, --- Calculate rho: sum over local bands took 0.010 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.000 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.002 ms +rank = 0, Calculating density and magnetization took 8.092 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.006 ms +rank = 0, Transfering density and magnetization took 0.007 ms +Etot = -9.044255356017 +Eband = 0.545375286228 +E1 = 3.018531957200 +E2 = 0.083901722614 +E3 = -4.346415270401 +Exc = -4.368656224557 +Esc = -12.498731119634 +Entropy = -0.003288803043 +dE = 0.000e+00, dEband = 1.242e-03 +rank = 0, Calculating/Estimating energy took 0.036 ms, Etot = -9.044255356, dEtot = 3.126e-04, dEband = 1.242e-03 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0878432716017, which took 0.005 ms + +iter_count = 30, r_2norm = 1.339e-05, tol*||rhs|| = 2.287e-05 + +Anderson update took 0.336 ms, out of which F'*F took 0.151 ms; b-Ax took 0.881 ms, out of which Lap took 0.844 ms +rank = 0, Mixing (+ precond) took 1.562 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000056738704, int_rho = 12.00000056738704, int_b + int_rho = 1.776e-15, checking this took 0.004 ms +2-norm of RHS = 37.5241265312553, which took 0.005 ms + +iter_count = 36, r_2norm = 8.994e-05, tol*||rhs|| = 3.752e-04 + +Anderson update took 0.529 ms, out of which F'*F took 0.137 ms; b-Ax took 1.090 ms, out of which Lap took 1.044 ms +Solving Poisson took 1.908 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.007 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.019 ms + +This SCF took 12.165 ms, scf error = 2.928e-02 +------------- +SCF iter 2 +------------- + + Chebfilt 2, in Chebyshev filtering, lambda_cutoff = 0.495866, lowerbound = -0.221071, upperbound = 40.002672 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (12 columns, degree = 17): 5.685 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.035 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.054 ms +rank = 0, finding HY took 0.378 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 0.041 ms +Rank 0, Project_Hamiltonian used 0.488 ms +Total time for projection: 0.489 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.022 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.005 ms +rank = 0, Solve_Generalized_EigenProblem used 0.118 ms + first calculated eigval = -0.221477334664269 + last calculated eigval = 0.395987172180168 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22147733466427 +lambda[ 2] = 0.07468297549507 +lambda[ 3] = 0.08048305368429 +lambda[ 4] = 0.08164853346870 +lambda[ 5] = 0.12588145969481 +lambda[ 6] = 0.12807220422217 +lambda[ 7] = 0.12968916715583 +lambda[ 8] = 0.35755623476207 +lambda[ 9] = 0.37057195813899 +lambda[ 10] = 0.37958281490243 +lambda[ 11] = 0.39099910728015 +lambda[ 12] = 0.39598717218017 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.133 ms +rank = 0, subspace rotation using ScaLAPACK took 0.038 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.046 ms + +Total time for subspace rotation: 0.047 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.128965576867 calculate fermi energy took 0.006 ms +rank = 0, --- Calculate rho: sum over local bands took 0.009 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.000 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.001 ms +rank = 0, Calculating density and magnetization took 6.409 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.005 ms +rank = 0, Transfering density and magnetization took 0.006 ms +Etot = -9.044787995558 +Eband = 0.539775316720 +E1 = 3.021437188585 +E2 = 0.082049605875 +E3 = -4.344639942387 +Exc = -4.367239313651 +Esc = -12.498731119634 +Entropy = -0.002620404089 +dE = 0.000e+00, dEband = 1.400e-03 +rank = 0, Calculating/Estimating energy took 0.040 ms, Etot = -9.044787996, dEtot = 1.332e-04, dEband = 1.400e-03 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0464976900226, which took 0.005 ms + +iter_count = 36, r_2norm = 3.056e-06, tol*||rhs|| = 1.210e-05 + +Anderson update took 0.385 ms, out of which F'*F took 0.142 ms; b-Ax took 0.949 ms, out of which Lap took 0.910 ms +rank = 0, Mixing (+ precond) took 1.769 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000056738704, int_rho = 12.00000056738703, int_b + int_rho = -1.243e-14, checking this took 0.003 ms +2-norm of RHS = 37.5256318254760, which took 0.005 ms + +iter_count = 30, r_2norm = 2.925e-04, tol*||rhs|| = 3.753e-04 + +Anderson update took 0.385 ms, out of which F'*F took 0.107 ms; b-Ax took 0.773 ms, out of which Lap took 0.736 ms +Solving Poisson took 1.453 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.005 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.017 ms + +This SCF took 10.072 ms, scf error = 9.227e-02 +------------- +SCF iter 3 +------------- + + Chebfilt 3, in Chebyshev filtering, lambda_cutoff = 0.495987, lowerbound = -0.221477, upperbound = 40.002672 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (12 columns, degree = 17): 5.622 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.034 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.046 ms +rank = 0, finding HY took 0.354 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 0.041 ms +Rank 0, Project_Hamiltonian used 0.461 ms +Total time for projection: 0.462 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.019 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.004 ms +rank = 0, Solve_Generalized_EigenProblem used 0.029 ms + first calculated eigval = -0.221454234720767 + last calculated eigval = 0.395509814697350 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22145423472077 +lambda[ 2] = 0.07467872540127 +lambda[ 3] = 0.08051338423380 +lambda[ 4] = 0.08167206812816 +lambda[ 5] = 0.12689627542196 +lambda[ 6] = 0.12769563879377 +lambda[ 7] = 0.12907699607405 +lambda[ 8] = 0.35744125318068 +lambda[ 9] = 0.37034747645134 +lambda[ 10] = 0.37939871525688 +lambda[ 11] = 0.39156601424948 +lambda[ 12] = 0.39550981469735 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.031 ms +rank = 0, subspace rotation using ScaLAPACK took 0.038 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.043 ms + +Total time for subspace rotation: 0.044 ms +collect_all_lambda took: 0.000 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.128675747981 calculate fermi energy took 0.005 ms +rank = 0, --- Calculate rho: sum over local bands took 0.035 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.000 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.001 ms +rank = 0, Calculating density and magnetization took 6.233 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.006 ms +rank = 0, Transfering density and magnetization took 0.012 ms +Etot = -9.043977717956 +Eband = 0.541310632683 +E1 = 3.021397742564 +E2 = 0.082266329236 +E3 = -4.344649008491 +Exc = -4.367222132009 +Esc = -12.498731119634 +Entropy = -0.003115520814 +dE = 0.000e+00, dEband = 3.838e-04 +rank = 0, Calculating/Estimating energy took 0.033 ms, Etot = -9.043977718, dEtot = 2.026e-04, dEband = 3.838e-04 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0297881676863, which took 0.005 ms + +iter_count = 36, r_2norm = 2.051e-06, tol*||rhs|| = 7.755e-06 + +Anderson update took 0.376 ms, out of which F'*F took 0.161 ms; b-Ax took 1.005 ms, out of which Lap took 0.966 ms +rank = 0, Mixing (+ precond) took 1.789 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000056738704, int_rho = 12.00000056738705, int_b + int_rho = 5.329e-15, checking this took 0.004 ms +2-norm of RHS = 37.5270661303942, which took 0.005 ms + +iter_count = 30, r_2norm = 1.521e-04, tol*||rhs|| = 3.753e-04 + +Anderson update took 0.369 ms, out of which F'*F took 0.105 ms; b-Ax took 0.772 ms, out of which Lap took 0.721 ms +Solving Poisson took 1.413 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.005 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.017 ms + +This SCF took 9.926 ms, scf error = 2.381e-02 +------------- +SCF iter 4 +------------- + + Chebfilt 4, in Chebyshev filtering, lambda_cutoff = 0.495510, lowerbound = -0.221454, upperbound = 40.002672 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (12 columns, degree = 17): 5.385 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.034 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.045 ms +rank = 0, finding HY took 0.355 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 0.041 ms +Rank 0, Project_Hamiltonian used 0.462 ms +Total time for projection: 0.463 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.056 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.004 ms +rank = 0, Solve_Generalized_EigenProblem used 0.070 ms + first calculated eigval = -0.221434283453133 + last calculated eigval = 0.395503280953019 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22143428345313 +lambda[ 2] = 0.07473523146486 +lambda[ 3] = 0.08053626952316 +lambda[ 4] = 0.08168730427209 +lambda[ 5] = 0.12725716868669 +lambda[ 6] = 0.12738653986174 +lambda[ 7] = 0.12902879449531 +lambda[ 8] = 0.35755365370943 +lambda[ 9] = 0.37023114543370 +lambda[ 10] = 0.37927929829237 +lambda[ 11] = 0.39166014969710 +lambda[ 12] = 0.39550328095302 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.072 ms +rank = 0, subspace rotation using ScaLAPACK took 0.038 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.068 ms + +Total time for subspace rotation: 0.069 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.128641660830 calculate fermi energy took 0.005 ms +rank = 0, --- Calculate rho: sum over local bands took 0.009 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.000 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.001 ms +rank = 0, Calculating density and magnetization took 6.040 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.005 ms +rank = 0, Transfering density and magnetization took 0.006 ms +Etot = -9.043963327003 +Eband = 0.541697612134 +E1 = 3.021273650894 +E2 = 0.082509317922 +E3 = -4.344867046515 +Exc = -4.367383865408 +Esc = -12.498731119634 +Entropy = -0.003177333583 +dE = 0.000e+00, dEband = 9.674e-05 +rank = 0, Calculating/Estimating energy took 0.033 ms, Etot = -9.043963327, dEtot = 3.598e-06, dEband = 9.674e-05 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0178789561828, which took 0.005 ms + +iter_count = 36, r_2norm = 8.970e-07, tol*||rhs|| = 4.654e-06 + +Anderson update took 0.477 ms, out of which F'*F took 0.145 ms; b-Ax took 1.063 ms, out of which Lap took 1.021 ms +rank = 0, Mixing (+ precond) took 2.043 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000056738704, int_rho = 12.00000056738704, int_b + int_rho = -1.776e-15, checking this took 0.003 ms +2-norm of RHS = 37.5290255945988, which took 0.004 ms + +iter_count = 30, r_2norm = 8.720e-05, tol*||rhs|| = 3.753e-04 + +Anderson update took 0.296 ms, out of which F'*F took 0.103 ms; b-Ax took 0.695 ms, out of which Lap took 0.662 ms +Solving Poisson took 1.201 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.005 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.017 ms + +This SCF took 9.730 ms, scf error = 2.004e-02 +------------- +SCF iter 5 +------------- + + Chebfilt 5, in Chebyshev filtering, lambda_cutoff = 0.495503, lowerbound = -0.221434, upperbound = 40.002672 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (12 columns, degree = 17): 5.387 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.033 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.068 ms +rank = 0, finding HY took 0.359 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 0.041 ms +Rank 0, Project_Hamiltonian used 0.496 ms +Total time for projection: 0.497 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.057 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.004 ms +rank = 0, Solve_Generalized_EigenProblem used 0.082 ms + first calculated eigval = -0.221421741422196 + last calculated eigval = 0.395356255922674 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22142174142220 +lambda[ 2] = 0.07476346931635 +lambda[ 3] = 0.08052688340392 +lambda[ 4] = 0.08170652067352 +lambda[ 5] = 0.12714381368249 +lambda[ 6] = 0.12760531846089 +lambda[ 7] = 0.12894598374885 +lambda[ 8] = 0.35759612495766 +lambda[ 9] = 0.37010261907407 +lambda[ 10] = 0.37909282716221 +lambda[ 11] = 0.39141655240979 +lambda[ 12] = 0.39535625592267 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.083 ms +rank = 0, subspace rotation using ScaLAPACK took 0.038 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.045 ms + +Total time for subspace rotation: 0.046 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.128645206672 calculate fermi energy took 0.005 ms +rank = 0, --- Calculate rho: sum over local bands took 0.009 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.000 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.001 ms +rank = 0, Calculating density and magnetization took 6.073 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.006 ms +rank = 0, Transfering density and magnetization took 0.006 ms +Etot = -9.043927487733 +Eband = 0.541936399586 +E1 = 3.021338914213 +E2 = 0.082766814285 +E3 = -4.344990001304 +Exc = -4.367462802467 +Esc = -12.498731119634 +Entropy = -0.003232066450 +dE = 0.000e+00, dEband = 5.970e-05 +rank = 0, Calculating/Estimating energy took 0.100 ms, Etot = -9.043927488, dEtot = 8.960e-06, dEband = 5.970e-05 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0049572463882, which took 0.005 ms + +iter_count = 36, r_2norm = 4.090e-07, tol*||rhs|| = 1.291e-06 + +Anderson update took 0.369 ms, out of which F'*F took 0.143 ms; b-Ax took 1.061 ms, out of which Lap took 1.019 ms +rank = 0, Mixing (+ precond) took 1.926 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000056738704, int_rho = 12.00000056738704, int_b + int_rho = 0.000e+00, checking this took 0.004 ms +2-norm of RHS = 37.5298517066719, which took 0.005 ms + +iter_count = 18, r_2norm = 2.085e-04, tol*||rhs|| = 3.753e-04 + +Anderson update took 0.187 ms, out of which F'*F took 0.062 ms; b-Ax took 0.434 ms, out of which Lap took 0.413 ms +Solving Poisson took 0.765 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.006 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.024 ms + +This SCF took 9.290 ms, scf error = 2.306e-03 +------------- +SCF iter 6 +------------- + + Chebfilt 6, in Chebyshev filtering, lambda_cutoff = 0.495356, lowerbound = -0.221422, upperbound = 40.002672 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (12 columns, degree = 17): 5.393 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.033 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.068 ms +rank = 0, finding HY took 0.398 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 0.118 ms +Rank 0, Project_Hamiltonian used 0.625 ms +Total time for projection: 0.626 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.019 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.003 ms +rank = 0, Solve_Generalized_EigenProblem used 0.029 ms + first calculated eigval = -0.221425091333495 + last calculated eigval = 0.395327445301491 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22142509133349 +lambda[ 2] = 0.07474469731577 +lambda[ 3] = 0.08051987503122 +lambda[ 4] = 0.08171028730080 +lambda[ 5] = 0.12713777587453 +lambda[ 6] = 0.12759733516527 +lambda[ 7] = 0.12896238732204 +lambda[ 8] = 0.35755849366798 +lambda[ 9] = 0.37004263904641 +lambda[ 10] = 0.37898663586357 +lambda[ 11] = 0.39130198006128 +lambda[ 12] = 0.39532744530149 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.031 ms +rank = 0, subspace rotation using ScaLAPACK took 0.038 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.046 ms + +Total time for subspace rotation: 0.047 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.128648086459 calculate fermi energy took 0.005 ms +rank = 0, --- Calculate rho: sum over local bands took 0.009 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.000 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.001 ms +rank = 0, Calculating density and magnetization took 6.138 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.005 ms +rank = 0, Transfering density and magnetization took 0.006 ms +Etot = -9.043926257848 +Eband = 0.541866840813 +E1 = 3.021476078651 +E2 = 0.082847036516 +E3 = -4.344935109659 +Exc = -4.367404665655 +Esc = -12.498731119634 +Entropy = -0.003221465165 +dE = 0.000e+00, dEband = 1.739e-05 +rank = 0, Calculating/Estimating energy took 0.028 ms, Etot = -9.043926258, dEtot = 3.075e-07, dEband = 1.739e-05 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0029909067002, which took 0.005 ms + +iter_count = 36, r_2norm = 1.496e-07, tol*||rhs|| = 7.786e-07 + +Anderson update took 0.489 ms, out of which F'*F took 0.144 ms; b-Ax took 0.988 ms, out of which Lap took 0.949 ms +rank = 0, Mixing (+ precond) took 2.046 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000056738704, int_rho = 12.00000056738705, int_b + int_rho = 5.329e-15, checking this took 0.004 ms +2-norm of RHS = 37.5299453465681, which took 0.005 ms + +iter_count = 12, r_2norm = 3.018e-04, tol*||rhs|| = 3.753e-04 + +Anderson update took 0.132 ms, out of which F'*F took 0.042 ms; b-Ax took 0.302 ms, out of which Lap took 0.289 ms +Solving Poisson took 0.542 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.005 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.015 ms + +This SCF took 9.157 ms, scf error = 4.290e-03 +------------- +SCF iter 7 +------------- + + Chebfilt 7, in Chebyshev filtering, lambda_cutoff = 0.495327, lowerbound = -0.221425, upperbound = 40.002672 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (12 columns, degree = 17): 5.394 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.034 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.041 ms +rank = 0, finding HY took 0.327 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 0.059 ms +Rank 0, Project_Hamiltonian used 0.448 ms +Total time for projection: 0.449 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.018 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.003 ms +rank = 0, Solve_Generalized_EigenProblem used 0.037 ms + first calculated eigval = -0.221424998223996 + last calculated eigval = 0.395232305795743 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22142499822400 +lambda[ 2] = 0.07474479180462 +lambda[ 3] = 0.08052215042056 +lambda[ 4] = 0.08170925079578 +lambda[ 5] = 0.12714366442649 +lambda[ 6] = 0.12759580482897 +lambda[ 7] = 0.12895699664404 +lambda[ 8] = 0.35756182656551 +lambda[ 9] = 0.37001060655881 +lambda[ 10] = 0.37889489412243 +lambda[ 11] = 0.39120329281941 +lambda[ 12] = 0.39523230579574 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.041 ms +rank = 0, subspace rotation using ScaLAPACK took 0.038 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.045 ms + +Total time for subspace rotation: 0.045 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.128646743649 calculate fermi energy took 0.005 ms +rank = 0, --- Calculate rho: sum over local bands took 0.009 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.000 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.001 ms +rank = 0, Calculating density and magnetization took 5.980 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.005 ms +rank = 0, Transfering density and magnetization took 0.011 ms +Etot = -9.043924332270 +Eband = 0.541876462710 +E1 = 3.021482360582 +E2 = 0.082859166861 +E3 = -4.344937608528 +Exc = -4.367405206569 +Esc = -12.498731119634 +Entropy = -0.003225271025 +dE = 0.000e+00, dEband = 2.405e-06 +rank = 0, Calculating/Estimating energy took 0.069 ms, Etot = -9.043924332, dEtot = 4.814e-07, dEband = 2.405e-06 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0003833459283, which took 0.005 ms + +iter_count = 36, r_2norm = 6.579e-08, tol*||rhs|| = 9.980e-08 + +Anderson update took 0.394 ms, out of which F'*F took 0.145 ms; b-Ax took 1.004 ms, out of which Lap took 0.963 ms +rank = 0, Mixing (+ precond) took 1.874 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000056738704, int_rho = 12.00000056738704, int_b + int_rho = 1.776e-15, checking this took 0.004 ms +2-norm of RHS = 37.5302631376307, which took 0.005 ms + +iter_count = 12, r_2norm = 2.031e-04, tol*||rhs|| = 3.753e-04 + +Anderson update took 0.162 ms, out of which F'*F took 0.042 ms; b-Ax took 0.325 ms, out of which Lap took 0.310 ms +Solving Poisson took 0.620 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.005 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.052 ms + +This SCF took 9.031 ms, scf error = 3.651e-04 +The last 12 occupations of kpoints #1 are (Nelectron = 12): +lambda[ 1] = -0.22142499822400, occ[ 1] = 2.00000000000000 +lambda[ 2] = 0.07474479180462, occ[ 2] = 2.00000000000000 +lambda[ 3] = 0.08052215042056, occ[ 3] = 2.00000000000000 +lambda[ 4] = 0.08170925079578, occ[ 4] = 2.00000000000000 +lambda[ 5] = 0.12714366442649, occ[ 5] = 1.65900804713809 +lambda[ 6] = 0.12759580482897, occ[ 6] = 1.50284027966016 +lambda[ 7] = 0.12895699664404, occ[ 7] = 0.83815224058873 +lambda[ 8] = 0.35756182656551, occ[ 8] = 0.00000000000000 +lambda[ 9] = 0.37001060655881, occ[ 9] = 0.00000000000000 +lambda[ 10] = 0.37889489412243, occ[ 10] = 0.00000000000000 +lambda[ 11] = 0.39120329281941, occ[ 11] = 0.00000000000000 +lambda[ 12] = 0.39523230579574, occ[ 12] = 0.00000000000000 + +k = [0.000, 0.000, 0.000] +Occupation of state 11 (90%) = 0.000000000000000. +Occupation of state 12 (100%) = 0.000000000000000. +Start calculating local components of forces ... +time for sorting and interpolate pseudopotential: 0.390 ms, time for Allreduce/Reduce: 0.000 ms +Time for calculating local force components: 5.232 ms +Start Calculating nonlocal forces +force_nloc = + 0.02014039280904 -0.00461692810373 -0.02583086382841 + -0.01510973114528 0.01585304308890 0.00087401310862 + -0.02168060030808 -0.03459772598371 0.01942126370740 + 0.01519987888743 0.02360175772288 0.00552084185696 +force_loc = + -0.01375016510508 0.00402852123845 0.01312202606705 + 0.01084900359922 -0.00896926234408 0.00339044691653 + 0.01551679697676 0.01743937462817 -0.01261728064904 + -0.01136521628557 -0.01285604782053 -0.00421428477838 +Time for calculating nonlocal force components: 0.466 ms +forces_xc: + -0.00229215147895 0.00064235015208 0.00340502646061 + 0.00195312063251 -0.00187143774836 -0.00025127968253 + 0.00241108631367 0.00415129278503 -0.00227148963378 + -0.00193683701770 -0.00277011875006 -0.00067951951939 +Time for calculating XC forces components: 14.617 ms + Cartesian force = + 0.00411418175551 0.00004523857054 -0.00927103630716 + -0.00229150138304 0.00500363828020 0.00404595533621 + -0.00373661148714 -0.01301576328677 0.00456526841818 + 0.00191393111467 0.00796688643603 0.00065981255277 +Start calculating exchange-correlation components of stress ... +Start calculating NLCC exchange-correlation components of stress ... +time for sorting and interpolate pseudopotential: 0.803 ms, time for Allreduce/Reduce: 0.000 ms +NLCC XC contribution to stress (GPa): + 79.253934602204950 -0.060904959229519 -0.068119254334274 + -0.060904959229519 79.884853106338198 0.030259703079193 + -0.068119254334274 0.030259703079193 79.266751919434753 + +XC contribution to stress (GPa): + 78.160100056804581 -0.050526689300667 -0.065043764477811 + -0.050526689300667 78.728011571087833 0.025184177212527 + -0.065043764477811 0.025184177212527 78.167095429080931 +Time for calculating exchange-correlation stress components: 15.028 ms +Start calculating local components of stress ... +time for sorting and interpolate pseudopotential: 0.799 ms, time for Allreduce/Reduce: 0.000 ms + +Electrostatics contribution to stress (GPa): + 161.078750390301451 -0.343588798977028 0.318417253098804 + -0.343588798977028 172.564404283214003 0.055616141400971 + 0.318417253098804 0.055616141400971 160.523614479305280 +Time for calculating local stress components: 20.609 ms +Start calculating stress contributions from kinetic and nonlocal psp. + +Non-local contribution to stress (GPa): + -90.849863060341988 0.354206174005342 0.362280219476099 + 0.354206174005342 -95.989024895806665 -0.186257644701285 + 0.362280219476099 -0.186257644701285 -91.060685147549520 + +Kinetic contribution to stress (GPa): + -170.126556905264124 -0.203637688193665 0.125239559046682 + -0.203637688193665 -144.586825653040336 0.107931247709975 + 0.125239559046682 0.107931247709975 -172.669562093043652 +Time for calculating nonlocal+kinetic stress components: 0.963 ms + +Electronic contribution to stress (GPa): + -21.737569518500063 -0.243547002466018 0.740893267143774 + -0.243547002466018 10.716565305454829 0.002473921622187 + 0.740893267143774 0.002473921622187 -25.039537332206933 + + +CELL_TYP: 0 + +[k1_red,k2_red,k3_red] = 0.0000 0.0000 0.0000 +After symmetry reduction, Nkpts_sym = 1 +k1[ 0]: 0.0000, k2[ 0]: 0.0000, k3[ 0]: 0.0000, kptwt[ 0]: 1.000 +Rbmax_x = 15.102261, Rbmax_y = 15.102261, Rbmax_z = 15.102261 +rlen_ex = 74088, nxp = 42, nyp = 42, nzp = 42 +time spent on qsort: 0.088 ms. +time spent on vectorized spline interp: 0.204 ms. +Z = 3,rb_x = 8.531130,rb_y = 8.531130,rb_z = 8.531130,error = 1.800E-09,Bint = -3.0000000018000 +Z = 3,rb_x = 5.245565,rb_y = 5.245565,rb_z = 5.245565,error = 7.114E-06,Bint = -3.0000071136240 +Z = 3,rb_x = 6.888348,rb_y = 6.888348,rb_z = 6.888348,error = 6.071E-07,Bint = -2.9999993928806 +Z = 3,rb_x = 6.066956,rb_y = 6.066956,rb_z = 6.066956,error = 1.221E-05,Bint = -2.9999877859906 +Z = 3,rb_x = 6.477652,rb_y = 6.477652,rb_z = 6.477652,error = 3.531E-06,Bint = -3.0000035314261 +dx = 0.510226, dy = 0.510226, dz = 0.510226, Ncube_x = 14, Ncube_y = 14, Ncube_z = 14 +ityp = 0, converged in 5 iters, err_cur = 6.07E-07, TOL = 1.00E-06, rb = {6.888348, 6.888348, 6.888348}, after proj to grid rb = {7.143165, 7.143165, 7.143165} +time for finding rb using bisection: 0.328 ms. +Start ground-state calculation. + +Computing nearest neighbor distance (5.336 Bohr) takes 0.001 ms + +WARNING: REFERENCE_CUFOFF (0.500000 Bohr) < MESH_SPACING (dx 0.510226 Bohr, dy 0.510226 Bohr, dz 0.510226 Bohr) in SCF#3 +Calculating electron density ... +Finding atoms that influence the local process domain ... + +Finding influencing atoms took 0.011 ms +Calculating pseudocharge density ... +the global sum of int_b = -12.0000005865192, sum_int_rho = 11.6706616440267 +PosCharge = 12.000000586519, NegCharge = -11.670661644027, scal_fac = 1.028219389143 +After scaling, int_rho = 12.0000005865192, PosCharge + NegCharge - NetCharge = -4.263e-14 +--Calculate Vref took 0.672 ms +--Calculate rho_guess took 3.502 ms + + integral of b = -12.0000005865192, + int{b} + Nelectron + NetCharge = -5.865e-07, + Esc = -12.4987571191468, + MPI_Allreduce took 0.003 ms + +Calculating b & b_ref took 8.971 ms +Finding atoms that has nonlocal influence on the local process domain ... +rank = 0, time for nonlocal influencing atoms: 0.018 ms + +Finding nonlocal influencing atoms in psi-domain took 0.027 ms +Calculate nonlocal projectors ... +rank = 0, Time for spherical harmonics: 0.022 ms + +Calculating nonlocal projectors in psi-domain took 0.069 ms +Finding atoms that has nonlocal influence on the local process domain ... +rank = 0, time for nonlocal influencing atoms: 0.014 ms + +Finding nonlocal influencing atoms in kptcomm_topo took 0.016 ms +Calculate nonlocal projectors ... +rank = 0, Time for spherical harmonics: 0.020 ms + +Calculating nonlocal projectors in kptcomm_topo took 0.122 ms +Initializing Kohn-Sham orbitals ... +Initializing electron density ... +Start SCF calculation ... +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000058651915, int_rho = 12.00000058651915, int_b + int_rho = -1.776e-15, checking this took 0.004 ms +2-norm of RHS = 37.6631553706737, which took 0.005 ms + +iter_count = 48, r_2norm = 3.442e-04, tol*||rhs|| = 3.766e-04 + +Anderson update took 0.603 ms, out of which F'*F took 0.605 ms; b-Ax took 1.790 ms, out of which Lap took 1.688 ms +Solving Poisson took 2.763 ms +rank = 0, XC calculation took 0.378 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.039 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.000 ms +rank = 0, Veff calculation and Bcast (non-blocking) took 0.055 ms +------------- +SCF iter 1 +------------- + +Time for setting up initial guess for Lanczos: 0.035 ms + +Start Lanczos algorithm ... +Wait for veff to be bcasted took 0.000 ms +rank = 0, One H*x took 0.044 ms + Lanczos iter 14, eigmin = -0.223339702, eigmax = 39.603425179, err_eigmin = 4.019e-04, err_eigmax = 9.233e-03, taking 0.899 ms. +rank = 0, Lanczos took 0.908 ms, eigmin = -0.223339701691, eigmax = 39.999459430995 + + Chebfilt 1, in Chebyshev filtering, lambda_cutoff = 0.495232, lowerbound = -0.323340, upperbound = 39.999459 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (12 columns, degree = 17): 5.498 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.035 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.042 ms +rank = 0, finding HY took 0.373 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 0.098 ms +Rank 0, Project_Hamiltonian used 0.535 ms +Total time for projection: 0.537 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.028 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.011 ms +rank = 0, Solve_Generalized_EigenProblem used 0.046 ms + first calculated eigval = -0.224534412226847 + last calculated eigval = 0.398655148716981 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22453441222685 +lambda[ 2] = 0.07762654422202 +lambda[ 3] = 0.07895783098408 +lambda[ 4] = 0.08341333403853 +lambda[ 5] = 0.12205630481132 +lambda[ 6] = 0.12625706431802 +lambda[ 7] = 0.12672810646926 +lambda[ 8] = 0.37151887690505 +lambda[ 9] = 0.38515148586971 +lambda[ 10] = 0.38674933196155 +lambda[ 11] = 0.39324230878709 +lambda[ 12] = 0.39865514871698 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.052 ms +rank = 0, subspace rotation using ScaLAPACK took 0.075 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.086 ms + +Total time for subspace rotation: 0.087 ms +collect_all_lambda took: 0.002 ms +Calculate Efermi locally took: 0.003 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.126510183622 calculate fermi energy took 0.008 ms +rank = 0, --- Calculate rho: sum over local bands took 0.009 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.000 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.001 ms +rank = 0, Calculating density and magnetization took 7.189 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.005 ms +rank = 0, Transfering density and magnetization took 0.006 ms +Etot = -9.098669849515 +Eband = 0.528047285092 +E1 = 3.025227831585 +E2 = 0.128018044806 +E3 = -4.343959558730 +Exc = -4.366425756093 +Esc = -12.498757119147 +Entropy = -0.002703604876 +dE = 0.000e+00, dEband = 3.457e-03 +rank = 0, Calculating/Estimating energy took 0.037 ms, Etot = -9.098669850, dEtot = 1.369e-02, dEband = 3.457e-03 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.6679129523970, which took 0.025 ms + +iter_count = 30, r_2norm = 1.080e-04, tol*||rhs|| = 1.739e-04 + +Anderson update took 0.301 ms, out of which F'*F took 0.118 ms; b-Ax took 0.808 ms, out of which Lap took 0.776 ms +rank = 0, Mixing (+ precond) took 1.407 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000058651915, int_rho = 12.00000058651920, int_b + int_rho = 4.796e-14, checking this took 0.004 ms +2-norm of RHS = 37.6031719984629, which took 0.005 ms + +iter_count = 48, r_2norm = 1.714e-04, tol*||rhs|| = 3.760e-04 + +Anderson update took 0.514 ms, out of which F'*F took 0.164 ms; b-Ax took 1.055 ms, out of which Lap took 1.001 ms +Solving Poisson took 1.893 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.005 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.015 ms + +This SCF took 11.024 ms, scf error = 2.443e-01 +------------- +SCF iter 2 +------------- + + Chebfilt 2, in Chebyshev filtering, lambda_cutoff = 0.498655, lowerbound = -0.224534, upperbound = 39.999459 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (12 columns, degree = 17): 5.657 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.034 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.039 ms +rank = 0, finding HY took 0.334 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 0.077 ms +Rank 0, Project_Hamiltonian used 0.472 ms +Total time for projection: 0.473 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.022 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.005 ms +rank = 0, Solve_Generalized_EigenProblem used 0.033 ms + first calculated eigval = -0.220664933211467 + last calculated eigval = 0.394880995993525 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22066493321147 +lambda[ 2] = 0.07890609393471 +lambda[ 3] = 0.08130165499380 +lambda[ 4] = 0.08206496895975 +lambda[ 5] = 0.12408348422680 +lambda[ 6] = 0.12779158593009 +lambda[ 7] = 0.13321169287720 +lambda[ 8] = 0.36730101220764 +lambda[ 9] = 0.38030476949953 +lambda[ 10] = 0.38274279395583 +lambda[ 11] = 0.39292404810593 +lambda[ 12] = 0.39488099599352 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.035 ms +rank = 0, subspace rotation using ScaLAPACK took 0.062 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.071 ms + +Total time for subspace rotation: 0.072 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.130512234580 calculate fermi energy took 0.006 ms +rank = 0, --- Calculate rho: sum over local bands took 0.009 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.000 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.001 ms +rank = 0, Calculating density and magnetization took 6.308 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.006 ms +rank = 0, Transfering density and magnetization took 0.040 ms +Etot = -9.055700644051 +Eband = 0.547571905444 +E1 = 3.023252283399 +E2 = 0.103304573213 +E3 = -4.335541834130 +Exc = -4.359183491707 +Esc = -12.498757119147 +Entropy = -0.000821482956 +dE = 0.000e+00, dEband = 4.881e-03 +rank = 0, Calculating/Estimating energy took 0.034 ms, Etot = -9.055700644, dEtot = 1.074e-02, dEband = 4.881e-03 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.4133863486239, which took 0.021 ms + +iter_count = 36, r_2norm = 2.036e-05, tol*||rhs|| = 1.076e-04 + +Anderson update took 0.348 ms, out of which F'*F took 0.140 ms; b-Ax took 0.914 ms, out of which Lap took 0.875 ms +rank = 0, Mixing (+ precond) took 1.648 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000058651915, int_rho = 12.00000058651920, int_b + int_rho = 4.441e-14, checking this took 0.004 ms +2-norm of RHS = 37.5929616038872, which took 0.005 ms + +iter_count = 42, r_2norm = 1.014e-04, tol*||rhs|| = 3.759e-04 + +Anderson update took 0.447 ms, out of which F'*F took 0.195 ms; b-Ax took 1.060 ms, out of which Lap took 1.009 ms +Solving Poisson took 1.800 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.005 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.013 ms + +This SCF took 10.211 ms, scf error = 2.134e-01 +------------- +SCF iter 3 +------------- + + Chebfilt 3, in Chebyshev filtering, lambda_cutoff = 0.494881, lowerbound = -0.220665, upperbound = 39.999459 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (12 columns, degree = 17): 5.648 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.035 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.049 ms +rank = 0, finding HY took 0.341 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 0.042 ms +Rank 0, Project_Hamiltonian used 0.454 ms +Total time for projection: 0.455 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.023 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.004 ms +rank = 0, Solve_Generalized_EigenProblem used 0.034 ms + first calculated eigval = -0.220792402129024 + last calculated eigval = 0.396743842325448 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22079240212902 +lambda[ 2] = 0.07870168909999 +lambda[ 3] = 0.08124407289484 +lambda[ 4] = 0.08168952128119 +lambda[ 5] = 0.12382346146442 +lambda[ 6] = 0.13001252558403 +lambda[ 7] = 0.13101163418726 +lambda[ 8] = 0.36663498554061 +lambda[ 9] = 0.37898476878110 +lambda[ 10] = 0.38228007306364 +lambda[ 11] = 0.39315471360315 +lambda[ 12] = 0.39674384232545 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.036 ms +rank = 0, subspace rotation using ScaLAPACK took 0.060 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.069 ms + +Total time for subspace rotation: 0.070 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.130513857474 calculate fermi energy took 0.005 ms +rank = 0, --- Calculate rho: sum over local bands took 0.009 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.000 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.001 ms +rank = 0, Calculating density and magnetization took 6.277 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.005 ms +rank = 0, Transfering density and magnetization took 0.006 ms +Etot = -9.052393634140 +Eband = 0.550111818524 +E1 = 3.024480343427 +E2 = 0.101654343943 +E3 = -4.333258610271 +Exc = -4.357312451906 +Esc = -12.498757119147 +Entropy = -0.002520491366 +dE = 0.000e+00, dEband = 6.350e-04 +rank = 0, Calculating/Estimating energy took 0.032 ms, Etot = -9.052393634, dEtot = 8.268e-04, dEband = 6.350e-04 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.1651357667783, which took 0.005 ms + +iter_count = 36, r_2norm = 8.827e-06, tol*||rhs|| = 4.299e-05 + +Anderson update took 0.396 ms, out of which F'*F took 0.239 ms; b-Ax took 1.063 ms, out of which Lap took 1.023 ms +rank = 0, Mixing (+ precond) took 1.947 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000058651915, int_rho = 12.00000058651919, int_b + int_rho = 3.908e-14, checking this took 0.003 ms +2-norm of RHS = 37.5807366273362, which took 0.005 ms + +iter_count = 36, r_2norm = 2.108e-04, tol*||rhs|| = 3.758e-04 + +Anderson update took 0.368 ms, out of which F'*F took 0.126 ms; b-Ax took 0.924 ms, out of which Lap took 0.878 ms +Solving Poisson took 1.572 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.005 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.017 ms + +This SCF took 10.231 ms, scf error = 1.274e-01 +------------- +SCF iter 4 +------------- + + Chebfilt 4, in Chebyshev filtering, lambda_cutoff = 0.496744, lowerbound = -0.220792, upperbound = 39.999459 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (12 columns, degree = 17): 5.632 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.033 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.035 ms +rank = 0, finding HY took 0.403 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 0.041 ms +Rank 0, Project_Hamiltonian used 0.529 ms +Total time for projection: 0.530 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.019 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.003 ms +rank = 0, Solve_Generalized_EigenProblem used 0.030 ms + first calculated eigval = -0.220820865079790 + last calculated eigval = 0.395909737723871 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22082086507979 +lambda[ 2] = 0.07871699364849 +lambda[ 3] = 0.08126590128898 +lambda[ 4] = 0.08162851265823 +lambda[ 5] = 0.12636662809282 +lambda[ 6] = 0.12895581592142 +lambda[ 7] = 0.12930044669084 +lambda[ 8] = 0.36681573682996 +lambda[ 9] = 0.37883562512361 +lambda[ 10] = 0.38197745779891 +lambda[ 11] = 0.39377649886398 +lambda[ 12] = 0.39590973772387 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.031 ms +rank = 0, subspace rotation using ScaLAPACK took 0.039 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.046 ms + +Total time for subspace rotation: 0.047 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.129218863912 calculate fermi energy took 0.005 ms +rank = 0, --- Calculate rho: sum over local bands took 0.009 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.000 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.001 ms +rank = 0, Calculating density and magnetization took 6.327 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.005 ms +rank = 0, Transfering density and magnetization took 0.005 ms +Etot = -9.049032645429 +Eband = 0.552800962431 +E1 = 3.024019890288 +E2 = 0.099843829520 +E3 = -4.332340836608 +Exc = -4.356617001562 +Esc = -12.498757119147 +Entropy = -0.002976384528 +dE = 0.000e+00, dEband = 6.723e-04 +rank = 0, Calculating/Estimating energy took 0.033 ms, Etot = -9.049032645, dEtot = 8.402e-04, dEband = 6.723e-04 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0984868752709, which took 0.005 ms + +iter_count = 36, r_2norm = 5.315e-06, tol*||rhs|| = 2.564e-05 + +Anderson update took 0.354 ms, out of which F'*F took 0.224 ms; b-Ax took 1.069 ms, out of which Lap took 1.027 ms +rank = 0, Mixing (+ precond) took 1.965 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000058651915, int_rho = 12.00000058651920, int_b + int_rho = 4.974e-14, checking this took 0.004 ms +2-norm of RHS = 37.5780468325529, which took 0.005 ms + +iter_count = 30, r_2norm = 3.334e-04, tol*||rhs|| = 3.758e-04 + +Anderson update took 0.336 ms, out of which F'*F took 0.188 ms; b-Ax took 0.925 ms, out of which Lap took 0.889 ms +Solving Poisson took 1.494 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.007 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.019 ms + +This SCF took 10.260 ms, scf error = 7.920e-02 +------------- +SCF iter 5 +------------- + + Chebfilt 5, in Chebyshev filtering, lambda_cutoff = 0.495910, lowerbound = -0.220821, upperbound = 39.999459 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (12 columns, degree = 17): 5.451 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.033 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.069 ms +rank = 0, finding HY took 0.388 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 0.041 ms +Rank 0, Project_Hamiltonian used 0.537 ms +Total time for projection: 0.540 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.020 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.004 ms +rank = 0, Solve_Generalized_EigenProblem used 0.026 ms + first calculated eigval = -0.220817486580208 + last calculated eigval = 0.394763852220266 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22081748658021 +lambda[ 2] = 0.07872907456326 +lambda[ 3] = 0.08130246119389 +lambda[ 4] = 0.08162299527916 +lambda[ 5] = 0.12752433164202 +lambda[ 6] = 0.12767199801353 +lambda[ 7] = 0.12938820216746 +lambda[ 8] = 0.36687948338388 +lambda[ 9] = 0.37865294473100 +lambda[ 10] = 0.38175037646544 +lambda[ 11] = 0.39392797083885 +lambda[ 12] = 0.39476385222027 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.027 ms +rank = 0, subspace rotation using ScaLAPACK took 0.084 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.094 ms + +Total time for subspace rotation: 0.095 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.003 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.128953966802 calculate fermi energy took 0.006 ms +rank = 0, --- Calculate rho: sum over local bands took 0.009 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.000 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.001 ms +rank = 0, Calculating density and magnetization took 6.157 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.005 ms +rank = 0, Transfering density and magnetization took 0.017 ms +Etot = -9.048465256220 +Eband = 0.553451168573 +E1 = 3.023788736519 +E2 = 0.099506475890 +E3 = -4.332297530566 +Exc = -4.356603486777 +Esc = -12.498757119147 +Entropy = -0.003135610065 +dE = 0.000e+00, dEband = 1.626e-04 +rank = 0, Calculating/Estimating energy took 0.036 ms, Etot = -9.048465256, dEtot = 1.418e-04, dEband = 1.626e-04 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0595383154782, which took 0.005 ms + +iter_count = 36, r_2norm = 3.108e-06, tol*||rhs|| = 1.550e-05 + +Anderson update took 0.363 ms, out of which F'*F took 0.158 ms; b-Ax took 0.941 ms, out of which Lap took 0.902 ms +rank = 0, Mixing (+ precond) took 1.922 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000058651915, int_rho = 12.00000058651919, int_b + int_rho = 4.263e-14, checking this took 0.003 ms +2-norm of RHS = 37.5775660250728, which took 0.004 ms + +iter_count = 30, r_2norm = 1.118e-04, tol*||rhs|| = 3.758e-04 + +Anderson update took 0.288 ms, out of which F'*F took 0.105 ms; b-Ax took 0.718 ms, out of which Lap took 0.684 ms +Solving Poisson took 1.248 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.005 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.037 ms + +This SCF took 9.819 ms, scf error = 5.267e-02 +------------- +SCF iter 6 +------------- + + Chebfilt 6, in Chebyshev filtering, lambda_cutoff = 0.494764, lowerbound = -0.220817, upperbound = 39.999459 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (12 columns, degree = 17): 5.481 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.033 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.035 ms +rank = 0, finding HY took 0.349 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 0.065 ms +Rank 0, Project_Hamiltonian used 0.499 ms +Total time for projection: 0.500 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.017 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.003 ms +rank = 0, Solve_Generalized_EigenProblem used 0.026 ms + first calculated eigval = -0.220797027295380 + last calculated eigval = 0.394914234734674 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22079702729538 +lambda[ 2] = 0.07876941889951 +lambda[ 3] = 0.08139939702573 +lambda[ 4] = 0.08162663863967 +lambda[ 5] = 0.12770978533896 +lambda[ 6] = 0.12783767763517 +lambda[ 7] = 0.12900644161878 +lambda[ 8] = 0.36702709281399 +lambda[ 9] = 0.37861851476738 +lambda[ 10] = 0.38167325415404 +lambda[ 11] = 0.39375648423167 +lambda[ 12] = 0.39491423473467 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.028 ms +rank = 0, subspace rotation using ScaLAPACK took 0.038 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.043 ms + +Total time for subspace rotation: 0.044 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.128894603178 calculate fermi energy took 0.005 ms +rank = 0, --- Calculate rho: sum over local bands took 0.009 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.000 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.001 ms +rank = 0, Calculating density and magnetization took 6.103 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.006 ms +rank = 0, Transfering density and magnetization took 0.007 ms +Etot = -9.048249728990 +Eband = 0.554248996654 +E1 = 3.023426403907 +E2 = 0.099528527537 +E3 = -4.332626697791 +Exc = -4.356880584602 +Esc = -12.498757119147 +Entropy = -0.003385596056 +dE = 0.000e+00, dEband = 1.995e-04 +rank = 0, Calculating/Estimating energy took 0.043 ms, Etot = -9.048249729, dEtot = 5.388e-05, dEband = 1.995e-04 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0461013647319, which took 0.005 ms + +iter_count = 36, r_2norm = 2.148e-06, tol*||rhs|| = 1.200e-05 + +Anderson update took 0.427 ms, out of which F'*F took 0.159 ms; b-Ax took 1.007 ms, out of which Lap took 0.968 ms +rank = 0, Mixing (+ precond) took 1.862 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000058651915, int_rho = 12.00000058651919, int_b + int_rho = 3.553e-14, checking this took 0.003 ms +2-norm of RHS = 37.5770683913375, which took 0.004 ms + +iter_count = 30, r_2norm = 7.392e-05, tol*||rhs|| = 3.758e-04 + +Anderson update took 0.276 ms, out of which F'*F took 0.102 ms; b-Ax took 0.684 ms, out of which Lap took 0.651 ms +Solving Poisson took 1.186 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.005 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.024 ms + +This SCF took 9.800 ms, scf error = 1.505e-02 +------------- +SCF iter 7 +------------- + + Chebfilt 7, in Chebyshev filtering, lambda_cutoff = 0.494914, lowerbound = -0.220797, upperbound = 39.999459 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (12 columns, degree = 17): 5.448 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.034 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.053 ms +rank = 0, finding HY took 0.390 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 0.041 ms +Rank 0, Project_Hamiltonian used 0.502 ms +Total time for projection: 0.503 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.019 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.003 ms +rank = 0, Solve_Generalized_EigenProblem used 0.023 ms + first calculated eigval = -0.220791790768930 + last calculated eigval = 0.395034634862770 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22079179076893 +lambda[ 2] = 0.07876996105762 +lambda[ 3] = 0.08142748377241 +lambda[ 4] = 0.08162887090881 +lambda[ 5] = 0.12775731464026 +lambda[ 6] = 0.12778922024698 +lambda[ 7] = 0.12900790869842 +lambda[ 8] = 0.36703714258156 +lambda[ 9] = 0.37853885383993 +lambda[ 10] = 0.38158668601717 +lambda[ 11] = 0.39387410922372 +lambda[ 12] = 0.39503463486277 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.025 ms +rank = 0, subspace rotation using ScaLAPACK took 0.038 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.046 ms + +Total time for subspace rotation: 0.047 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.128894298009 calculate fermi energy took 0.005 ms +rank = 0, --- Calculate rho: sum over local bands took 0.009 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.000 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.001 ms +rank = 0, Calculating density and magnetization took 6.141 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.005 ms +rank = 0, Transfering density and magnetization took 0.005 ms +Etot = -9.048260495611 +Eband = 0.554322908981 +E1 = 3.023300127288 +E2 = 0.099498807768 +E3 = -4.332733283898 +Exc = -4.356974987893 +Esc = -12.498757119147 +Entropy = -0.003385900971 +dE = 0.000e+00, dEband = 1.848e-05 +rank = 0, Calculating/Estimating energy took 0.033 ms, Etot = -9.048260496, dEtot = 2.692e-06, dEband = 1.848e-05 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0086594754168, which took 0.005 ms + +iter_count = 36, r_2norm = 9.273e-07, tol*||rhs|| = 2.254e-06 + +Anderson update took 0.357 ms, out of which F'*F took 0.143 ms; b-Ax took 1.034 ms, out of which Lap took 0.975 ms +rank = 0, Mixing (+ precond) took 1.859 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000058651915, int_rho = 12.00000058651919, int_b + int_rho = 4.263e-14, checking this took 0.003 ms +2-norm of RHS = 37.5756062523166, which took 0.005 ms + +iter_count = 30, r_2norm = 1.091e-04, tol*||rhs|| = 3.758e-04 + +Anderson update took 0.295 ms, out of which F'*F took 0.102 ms; b-Ax took 0.685 ms, out of which Lap took 0.652 ms +Solving Poisson took 1.207 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.006 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.030 ms + +This SCF took 9.695 ms, scf error = 2.026e-02 +------------- +SCF iter 8 +------------- + + Chebfilt 8, in Chebyshev filtering, lambda_cutoff = 0.495035, lowerbound = -0.220792, upperbound = 39.999459 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (12 columns, degree = 17): 5.354 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.033 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.068 ms +rank = 0, finding HY took 0.361 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 0.041 ms +Rank 0, Project_Hamiltonian used 0.495 ms +Total time for projection: 0.496 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.058 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.003 ms +rank = 0, Solve_Generalized_EigenProblem used 0.069 ms + first calculated eigval = -0.220780376917319 + last calculated eigval = 0.395057064671266 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22078037691732 +lambda[ 2] = 0.07876811593145 +lambda[ 3] = 0.08148189039576 +lambda[ 4] = 0.08163619989064 +lambda[ 5] = 0.12769067873618 +lambda[ 6] = 0.12796590872295 +lambda[ 7] = 0.12890591361794 +lambda[ 8] = 0.36705419999898 +lambda[ 9] = 0.37850918210108 +lambda[ 10] = 0.38153436289882 +lambda[ 11] = 0.39371497405586 +lambda[ 12] = 0.39505706467127 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.071 ms +rank = 0, subspace rotation using ScaLAPACK took 0.038 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.045 ms + +Total time for subspace rotation: 0.046 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.128888619242 calculate fermi energy took 0.005 ms +rank = 0, --- Calculate rho: sum over local bands took 0.008 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.000 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.001 ms +rank = 0, Calculating density and magnetization took 6.023 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.005 ms +rank = 0, Transfering density and magnetization took 0.006 ms +Etot = -9.048250752152 +Eband = 0.554577906848 +E1 = 3.022988552144 +E2 = 0.099404893194 +E3 = -4.332971457865 +Exc = -4.357189672274 +Esc = -12.498757119147 +Entropy = -0.003436984395 +dE = 0.000e+00, dEband = 6.375e-05 +rank = 0, Calculating/Estimating energy took 0.063 ms, Etot = -9.048250752, dEtot = 2.436e-06, dEband = 6.375e-05 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0038580448418, which took 0.005 ms + +iter_count = 36, r_2norm = 2.364e-07, tol*||rhs|| = 1.004e-06 + +Anderson update took 0.394 ms, out of which F'*F took 0.172 ms; b-Ax took 1.018 ms, out of which Lap took 0.979 ms +rank = 0, Mixing (+ precond) took 1.882 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000058651915, int_rho = 12.00000058651919, int_b + int_rho = 4.263e-14, checking this took 0.003 ms +2-norm of RHS = 37.5753564453887, which took 0.004 ms + +iter_count = 24, r_2norm = 3.129e-04, tol*||rhs|| = 3.758e-04 + +Anderson update took 0.241 ms, out of which F'*F took 0.083 ms; b-Ax took 0.565 ms, out of which Lap took 0.537 ms +Solving Poisson took 0.983 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.005 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.053 ms + +This SCF took 9.395 ms, scf error = 1.664e-02 +------------- +SCF iter 9 +------------- + + Chebfilt 9, in Chebyshev filtering, lambda_cutoff = 0.495057, lowerbound = -0.220780, upperbound = 39.999459 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (12 columns, degree = 17): 5.353 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.033 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.068 ms +rank = 0, finding HY took 0.391 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 0.041 ms +Rank 0, Project_Hamiltonian used 0.526 ms +Total time for projection: 0.527 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.018 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.003 ms +rank = 0, Solve_Generalized_EigenProblem used 0.023 ms + first calculated eigval = -0.220781757887132 + last calculated eigval = 0.394959648460524 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22078175788713 +lambda[ 2] = 0.07876743445628 +lambda[ 3] = 0.08148100896932 +lambda[ 4] = 0.08163071182540 +lambda[ 5] = 0.12770312840898 +lambda[ 6] = 0.12796222725185 +lambda[ 7] = 0.12889466301511 +lambda[ 8] = 0.36705588478287 +lambda[ 9] = 0.37846035582158 +lambda[ 10] = 0.38144792898594 +lambda[ 11] = 0.39371084515274 +lambda[ 12] = 0.39495964846052 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.025 ms +rank = 0, subspace rotation using ScaLAPACK took 0.116 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.126 ms + +Total time for subspace rotation: 0.127 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.128886377208 calculate fermi energy took 0.005 ms +rank = 0, --- Calculate rho: sum over local bands took 0.009 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.000 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.001 ms +rank = 0, Calculating density and magnetization took 6.074 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.005 ms +rank = 0, Transfering density and magnetization took 0.011 ms +Etot = -9.048245729475 +Eband = 0.554569760503 +E1 = 3.022991068082 +E2 = 0.099380308571 +E3 = -4.332939995275 +Exc = -4.357166274916 +Esc = -12.498757119147 +Entropy = -0.003442850700 +dE = 0.000e+00, dEband = 2.037e-06 +rank = 0, Calculating/Estimating energy took 0.028 ms, Etot = -9.048245729, dEtot = 1.256e-06, dEband = 2.037e-06 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0012306540415, which took 0.005 ms + +iter_count = 36, r_2norm = 1.110e-07, tol*||rhs|| = 3.204e-07 + +Anderson update took 0.346 ms, out of which F'*F took 0.196 ms; b-Ax took 1.051 ms, out of which Lap took 1.012 ms +rank = 0, Mixing (+ precond) took 1.980 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000058651915, int_rho = 12.00000058651920, int_b + int_rho = 4.796e-14, checking this took 0.004 ms +2-norm of RHS = 37.5751399393660, which took 0.005 ms + +iter_count = 24, r_2norm = 1.359e-04, tol*||rhs|| = 3.758e-04 + +Anderson update took 0.254 ms, out of which F'*F took 0.082 ms; b-Ax took 0.545 ms, out of which Lap took 0.517 ms +Solving Poisson took 0.997 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.005 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.021 ms + +This SCF took 9.511 ms, scf error = 1.418e-02 +------------- +SCF iter 10 +------------- + + Chebfilt 10, in Chebyshev filtering, lambda_cutoff = 0.494960, lowerbound = -0.220782, upperbound = 39.999459 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (12 columns, degree = 17): 5.321 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.034 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.036 ms +rank = 0, finding HY took 0.378 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 0.042 ms +Rank 0, Project_Hamiltonian used 0.468 ms +Total time for projection: 0.469 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.018 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.003 ms +rank = 0, Solve_Generalized_EigenProblem used 0.032 ms + first calculated eigval = -0.220782350116342 + last calculated eigval = 0.394989898322680 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22078235011634 +lambda[ 2] = 0.07876538782640 +lambda[ 3] = 0.08148011802671 +lambda[ 4] = 0.08163070732397 +lambda[ 5] = 0.12781442532788 +lambda[ 6] = 0.12785817732420 +lambda[ 7] = 0.12888732475381 +lambda[ 8] = 0.36705017553861 +lambda[ 9] = 0.37841641889035 +lambda[ 10] = 0.38138927354803 +lambda[ 11] = 0.39370054668493 +lambda[ 12] = 0.39498989832268 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.033 ms +rank = 0, subspace rotation using ScaLAPACK took 0.038 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.051 ms + +Total time for subspace rotation: 0.052 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.128883025828 calculate fermi energy took 0.005 ms +rank = 0, --- Calculate rho: sum over local bands took 0.009 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.000 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.001 ms +rank = 0, Calculating density and magnetization took 5.922 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.005 ms +rank = 0, Transfering density and magnetization took 0.006 ms +Etot = -9.048228588170 +Eband = 0.554581274714 +E1 = 3.022983451614 +E2 = 0.099354307358 +E3 = -4.332929750818 +Exc = -4.357160186313 +Esc = -12.498757119147 +Entropy = -0.003451452498 +dE = 0.000e+00, dEband = 2.879e-06 +rank = 0, Calculating/Estimating energy took 0.085 ms, Etot = -9.048228588, dEtot = 4.285e-06, dEband = 2.879e-06 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0002675629908, which took 0.005 ms + +iter_count = 36, r_2norm = 3.983e-08, tol*||rhs|| = 6.965e-08 + +Anderson update took 0.374 ms, out of which F'*F took 0.187 ms; b-Ax took 1.133 ms, out of which Lap took 1.092 ms +rank = 0, Mixing (+ precond) took 1.923 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000058651915, int_rho = 12.00000058651920, int_b + int_rho = 4.441e-14, checking this took 0.004 ms +2-norm of RHS = 37.5750812610588, which took 0.005 ms + +iter_count = 12, r_2norm = 2.074e-04, tol*||rhs|| = 3.758e-04 + +Anderson update took 0.153 ms, out of which F'*F took 0.043 ms; b-Ax took 0.307 ms, out of which Lap took 0.292 ms +Solving Poisson took 0.573 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.005 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.015 ms + +This SCF took 8.962 ms, scf error = 2.034e-03 +------------- +SCF iter 11 +------------- + + Chebfilt 11, in Chebyshev filtering, lambda_cutoff = 0.494990, lowerbound = -0.220782, upperbound = 39.999459 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (12 columns, degree = 17): 5.365 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.033 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.039 ms +rank = 0, finding HY took 0.337 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 0.059 ms +Rank 0, Project_Hamiltonian used 0.471 ms +Total time for projection: 0.472 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.017 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.003 ms +rank = 0, Solve_Generalized_EigenProblem used 0.021 ms + first calculated eigval = -0.220782297038078 + last calculated eigval = 0.394980855498521 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22078229703808 +lambda[ 2] = 0.07876534652885 +lambda[ 3] = 0.08148025044397 +lambda[ 4] = 0.08163061354539 +lambda[ 5] = 0.12782128284530 +lambda[ 6] = 0.12785089946603 +lambda[ 7] = 0.12888809418087 +lambda[ 8] = 0.36704929660620 +lambda[ 9] = 0.37838491490146 +lambda[ 10] = 0.38133835984628 +lambda[ 11] = 0.39368728121059 +lambda[ 12] = 0.39498085549852 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.023 ms +rank = 0, subspace rotation using ScaLAPACK took 0.038 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.044 ms + +Total time for subspace rotation: 0.045 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.128883166885 calculate fermi energy took 0.005 ms +rank = 0, --- Calculate rho: sum over local bands took 0.009 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.000 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.001 ms +rank = 0, Calculating density and magnetization took 5.967 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.005 ms +rank = 0, Transfering density and magnetization took 0.006 ms +Etot = -9.048229457994 +Eband = 0.554581368737 +E1 = 3.022977338606 +E2 = 0.099348530326 +E3 = -4.332930203508 +Exc = -4.357161512396 +Esc = -12.498757119147 +Entropy = -0.003451206976 +dE = 0.000e+00, dEband = 2.351e-08 +rank = 0, Calculating/Estimating energy took 0.056 ms, Etot = -9.048229458, dEtot = 2.175e-07, dEband = 2.351e-08 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0000632320627, which took 0.005 ms + +iter_count = 36, r_2norm = 7.967e-09, tol*||rhs|| = 1.646e-08 + +Anderson update took 0.354 ms, out of which F'*F took 0.146 ms; b-Ax took 1.040 ms, out of which Lap took 1.000 ms +rank = 0, Mixing (+ precond) took 1.831 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000058651915, int_rho = 12.00000058651920, int_b + int_rho = 4.441e-14, checking this took 0.003 ms +2-norm of RHS = 37.5750509171013, which took 0.005 ms + +iter_count = 6, r_2norm = 2.932e-04, tol*||rhs|| = 3.758e-04 + +Anderson update took 0.058 ms, out of which F'*F took 0.021 ms; b-Ax took 0.171 ms, out of which Lap took 0.126 ms +Solving Poisson took 0.307 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.005 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.015 ms + +This SCF took 8.602 ms, scf error = 4.903e-04 +The last 12 occupations of kpoints #1 are (Nelectron = 12): +lambda[ 1] = -0.22078229703808, occ[ 1] = 2.00000000000000 +lambda[ 2] = 0.07876534652885, occ[ 2] = 2.00000000000000 +lambda[ 3] = 0.08148025044397, occ[ 3] = 2.00000000000000 +lambda[ 4] = 0.08163061354539, occ[ 4] = 2.00000000000000 +lambda[ 5] = 0.12782128284530, occ[ 5] = 1.50713167836481 +lambda[ 6] = 0.12785089946603, occ[ 6] = 1.49546209709767 +lambda[ 7] = 0.12888809418087, occ[ 7] = 0.99740681105622 +lambda[ 8] = 0.36704929660620, occ[ 8] = 0.00000000000000 +lambda[ 9] = 0.37838491490146, occ[ 9] = 0.00000000000000 +lambda[ 10] = 0.38133835984628, occ[ 10] = 0.00000000000000 +lambda[ 11] = 0.39368728121059, occ[ 11] = 0.00000000000000 +lambda[ 12] = 0.39498085549852, occ[ 12] = 0.00000000000000 + +k = [0.000, 0.000, 0.000] +Occupation of state 11 (90%) = 0.000000000000000. +Occupation of state 12 (100%) = 0.000000000000000. +Start calculating local components of forces ... +time for sorting and interpolate pseudopotential: 0.358 ms, time for Allreduce/Reduce: 0.000 ms +Time for calculating local force components: 5.191 ms +Start Calculating nonlocal forces +force_nloc = + 0.01150921674891 0.00459879780588 -0.00691898317246 + -0.01292902709672 -0.00321327727236 -0.00613089772249 + -0.01143607150008 -0.00033727728033 0.00334132642116 + 0.01440362314719 -0.00139706220374 0.01036990298111 +force_loc = + -0.00892653120176 -0.00168511651373 0.00424044500973 + 0.00882372316192 0.00154613044052 0.00420780418323 + 0.00860595105761 -0.00018203347417 -0.00329031624095 + -0.01001603981913 0.00070941588562 -0.00577553082496 +Time for calculating nonlocal force components: 0.410 ms +forces_xc: + -0.00136499922543 -0.00067888394829 0.00093601537379 + 0.00164211771985 0.00036647543008 0.00073178504669 + 0.00131639759667 0.00003812257148 -0.00023514121773 + -0.00178664151087 0.00019568404548 -0.00142472070402 +Time for calculating XC forces components: 14.603 ms + Cartesian force = + 0.00125725655218 0.00224455347224 -0.00175544507222 + -0.00242361598449 -0.00129091527337 -0.00120423077584 + -0.00147415261534 -0.00047143205462 -0.00019705332080 + 0.00264051204765 -0.00048220614425 0.00315672916886 +Start calculating exchange-correlation components of stress ... +Start calculating NLCC exchange-correlation components of stress ... +time for sorting and interpolate pseudopotential: 0.821 ms, time for Allreduce/Reduce: 0.002 ms +NLCC XC contribution to stress (GPa): + 79.134763462116851 -0.010070950872404 0.008304415710851 + -0.010070950872404 79.624396949752892 0.001364746205712 + 0.008304415710851 0.001364746205712 79.120450940080417 + +XC contribution to stress (GPa): + 77.916133927860898 -0.008622102520053 0.007835507383484 + -0.008622102520053 78.353053412163192 0.001057909776738 + 0.007835507383484 0.001057909776738 77.898122242315708 +Time for calculating exchange-correlation stress components: 15.153 ms +Start calculating local components of stress ... +time for sorting and interpolate pseudopotential: 0.793 ms, time for Allreduce/Reduce: 0.000 ms + +Electrostatics contribution to stress (GPa): + 162.115652120224581 -0.056448373441011 -0.042891371347206 + -0.056448373441011 170.340715013640079 0.027181063817500 + -0.042891371347206 0.027181063817500 162.008643055011845 +Time for calculating local stress components: 20.407 ms +Start calculating stress contributions from kinetic and nonlocal psp. + +Non-local contribution to stress (GPa): + -90.177042943136556 0.059366997901553 -0.049093410767928 + 0.059366997901553 -93.969062381440693 -0.004500311640771 + -0.049093410767928 -0.004500311640771 -90.341154147258692 + +Kinetic contribution to stress (GPa): + -167.514831915670754 -0.026234173255343 -0.020784243939568 + -0.026234173255343 -148.897340216048491 0.009589657215520 + -0.020784243939568 0.009589657215520 -168.146887146454077 +Time for calculating nonlocal+kinetic stress components: 0.923 ms + +Electronic contribution to stress (GPa): + -17.660088810721831 -0.031937651314854 -0.104933518671218 + -0.031937651314854 5.827365828314091 0.033328319168986 + -0.104933518671218 0.033328319168986 -18.581275996385219 + + +CELL_TYP: 0 + +[k1_red,k2_red,k3_red] = 0.0000 0.0000 0.0000 +After symmetry reduction, Nkpts_sym = 1 +k1[ 0]: 0.0000, k2[ 0]: 0.0000, k3[ 0]: 0.0000, kptwt[ 0]: 1.000 +Rbmax_x = 15.102261, Rbmax_y = 15.102261, Rbmax_z = 15.102261 +rlen_ex = 74088, nxp = 42, nyp = 42, nzp = 42 +time spent on qsort: 0.114 ms. +time spent on vectorized spline interp: 0.260 ms. +Z = 3,rb_x = 8.531130,rb_y = 8.531130,rb_z = 8.531130,error = 1.800E-09,Bint = -3.0000000018000 +Z = 3,rb_x = 5.245565,rb_y = 5.245565,rb_z = 5.245565,error = 7.114E-06,Bint = -3.0000071136240 +Z = 3,rb_x = 6.888348,rb_y = 6.888348,rb_z = 6.888348,error = 6.071E-07,Bint = -2.9999993928806 +Z = 3,rb_x = 6.066956,rb_y = 6.066956,rb_z = 6.066956,error = 1.221E-05,Bint = -2.9999877859906 +Z = 3,rb_x = 6.477652,rb_y = 6.477652,rb_z = 6.477652,error = 3.531E-06,Bint = -3.0000035314261 +dx = 0.510226, dy = 0.510226, dz = 0.510226, Ncube_x = 14, Ncube_y = 14, Ncube_z = 14 +ityp = 0, converged in 5 iters, err_cur = 6.07E-07, TOL = 1.00E-06, rb = {6.888348, 6.888348, 6.888348}, after proj to grid rb = {7.143165, 7.143165, 7.143165} +time for finding rb using bisection: 0.311 ms. +Start ground-state calculation. + +Computing nearest neighbor distance (5.345 Bohr) takes 0.001 ms + +WARNING: REFERENCE_CUFOFF (0.500000 Bohr) < MESH_SPACING (dx 0.510226 Bohr, dy 0.510226 Bohr, dz 0.510226 Bohr) in SCF#4 +Calculating electron density ... +Finding atoms that influence the local process domain ... + +Finding influencing atoms took 0.007 ms +Calculating pseudocharge density ... +the global sum of int_b = -12.0000005803775, sum_int_rho = 11.6708527099915 +PosCharge = 12.000000580377, NegCharge = -11.670852709991, scal_fac = 1.028202555423 +After scaling, int_rho = 12.0000005803775, PosCharge + NegCharge - NetCharge = 3.553e-15 +--Calculate Vref took 0.868 ms +--Calculate rho_guess took 4.541 ms + + integral of b = -12.0000005803775, + int{b} + Nelectron + NetCharge = -5.804e-07, + Esc = -12.4987563505782, + MPI_Allreduce took 0.004 ms + +Calculating b & b_ref took 11.662 ms +Finding atoms that has nonlocal influence on the local process domain ... +rank = 0, time for nonlocal influencing atoms: 0.022 ms + +Finding nonlocal influencing atoms in psi-domain took 0.033 ms +Calculate nonlocal projectors ... +rank = 0, Time for spherical harmonics: 0.029 ms + +Calculating nonlocal projectors in psi-domain took 0.086 ms +Finding atoms that has nonlocal influence on the local process domain ... +rank = 0, time for nonlocal influencing atoms: 0.018 ms + +Finding nonlocal influencing atoms in kptcomm_topo took 0.020 ms +Calculate nonlocal projectors ... +rank = 0, Time for spherical harmonics: 0.061 ms + +Calculating nonlocal projectors in kptcomm_topo took 0.118 ms +Initializing Kohn-Sham orbitals ... +Initializing electron density ... +Start SCF calculation ... +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000058037749, int_rho = 12.00000058037747, int_b + int_rho = -2.132e-14, checking this took 0.005 ms +2-norm of RHS = 37.5779887162773, which took 0.006 ms + +iter_count = 42, r_2norm = 1.170e-04, tol*||rhs|| = 3.758e-04 + +Anderson update took 0.622 ms, out of which F'*F took 0.185 ms; b-Ax took 1.288 ms, out of which Lap took 1.228 ms +Solving Poisson took 2.362 ms +rank = 0, XC calculation took 0.533 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.015 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.000 ms +rank = 0, Veff calculation and Bcast (non-blocking) took 0.034 ms +------------- +SCF iter 1 +------------- + +Time for setting up initial guess for Lanczos: 0.040 ms + +Start Lanczos algorithm ... +Wait for veff to be bcasted took 0.000 ms +rank = 0, One H*x took 0.050 ms + Lanczos iter 14, eigmin = -0.220643768, eigmax = 39.597366213, err_eigmin = 6.361e-05, err_eigmax = 8.633e-03, taking 1.147 ms. +rank = 0, Lanczos took 1.163 ms, eigmin = -0.220643768163, eigmax = 39.993339875459 + + Chebfilt 1, in Chebyshev filtering, lambda_cutoff = 0.494981, lowerbound = -0.320644, upperbound = 39.993340 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (12 columns, degree = 17): 6.469 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.038 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.045 ms +rank = 0, finding HY took 0.446 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 0.045 ms +Rank 0, Project_Hamiltonian used 0.548 ms +Total time for projection: 0.549 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.030 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.011 ms +rank = 0, Solve_Generalized_EigenProblem used 0.065 ms + first calculated eigval = -0.220833264522890 + last calculated eigval = 0.394862412872126 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22083326452289 +lambda[ 2] = 0.07916719745190 +lambda[ 3] = 0.08142393631100 +lambda[ 4] = 0.08161943761591 +lambda[ 5] = 0.12773919582034 +lambda[ 6] = 0.12790619702644 +lambda[ 7] = 0.12860553457963 +lambda[ 8] = 0.36863557163550 +lambda[ 9] = 0.37939623951560 +lambda[ 10] = 0.38166297688567 +lambda[ 11] = 0.39356571159168 +lambda[ 12] = 0.39486241287213 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.067 ms +rank = 0, subspace rotation using ScaLAPACK took 0.042 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.055 ms + +Total time for subspace rotation: 0.056 ms +collect_all_lambda took: 0.002 ms +Calculate Efermi locally took: 0.003 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.128764892502 calculate fermi energy took 0.008 ms +rank = 0, --- Calculate rho: sum over local bands took 0.009 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.001 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.001 ms +rank = 0, Calculating density and magnetization took 8.439 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.007 ms +rank = 0, Transfering density and magnetization took 0.008 ms +Etot = -9.048456094853 +Eband = 0.554888021553 +E1 = 3.023015264345 +E2 = 0.099857633231 +E3 = -4.332891960730 +Exc = -4.357109924802 +Esc = -12.498756350578 +Entropy = -0.003527432870 +dE = 0.000e+00, dEband = 7.666e-05 +rank = 0, Calculating/Estimating energy took 0.054 ms, Etot = -9.048456095, dEtot = 5.666e-05, dEband = 7.666e-05 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0606935365188, which took 0.005 ms + +iter_count = 30, r_2norm = 1.161e-05, tol*||rhs|| = 1.580e-05 + +Anderson update took 0.324 ms, out of which F'*F took 0.159 ms; b-Ax took 1.026 ms, out of which Lap took 0.960 ms +rank = 0, Mixing (+ precond) took 1.657 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000058037749, int_rho = 12.00000058037749, int_b + int_rho = 1.776e-15, checking this took 0.004 ms +2-norm of RHS = 37.5757815230615, which took 0.005 ms + +iter_count = 30, r_2norm = 2.685e-04, tol*||rhs|| = 3.758e-04 + +Anderson update took 0.401 ms, out of which F'*F took 0.142 ms; b-Ax took 0.981 ms, out of which Lap took 0.943 ms +Solving Poisson took 1.640 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.006 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.020 ms + +This SCF took 12.400 ms, scf error = 1.964e-02 +------------- +SCF iter 2 +------------- + + Chebfilt 2, in Chebyshev filtering, lambda_cutoff = 0.494862, lowerbound = -0.220833, upperbound = 39.993340 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (12 columns, degree = 17): 5.657 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.036 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.042 ms +rank = 0, finding HY took 0.333 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 0.067 ms +Rank 0, Project_Hamiltonian used 0.458 ms +Total time for projection: 0.459 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.022 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.005 ms +rank = 0, Solve_Generalized_EigenProblem used 0.034 ms + first calculated eigval = -0.220802409145099 + last calculated eigval = 0.394564784215395 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22080240914510 +lambda[ 2] = 0.07902780752382 +lambda[ 3] = 0.08144056500245 +lambda[ 4] = 0.08155664172177 +lambda[ 5] = 0.12743756582720 +lambda[ 6] = 0.12817398620704 +lambda[ 7] = 0.12888645689519 +lambda[ 8] = 0.36813244127049 +lambda[ 9] = 0.37907837939600 +lambda[ 10] = 0.38143305406824 +lambda[ 11] = 0.39363657277392 +lambda[ 12] = 0.39456478421540 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.036 ms +rank = 0, subspace rotation using ScaLAPACK took 0.038 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.044 ms + +Total time for subspace rotation: 0.045 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.033 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.128885762469 calculate fermi energy took 0.050 ms +rank = 0, --- Calculate rho: sum over local bands took 0.009 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.000 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.001 ms +rank = 0, Calculating density and magnetization took 6.288 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.005 ms +rank = 0, Transfering density and magnetization took 0.011 ms +Etot = -9.048297843137 +Eband = 0.554643975561 +E1 = 3.023166453410 +E2 = 0.099627042486 +E3 = -4.332430093957 +Exc = -4.356753120159 +Esc = -12.498756350578 +Entropy = -0.003401852841 +dE = 0.000e+00, dEband = 6.101e-05 +rank = 0, Calculating/Estimating energy took 0.032 ms, Etot = -9.048297843, dEtot = 3.956e-05, dEband = 6.101e-05 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0404184731399, which took 0.005 ms + +iter_count = 36, r_2norm = 2.858e-06, tol*||rhs|| = 1.052e-05 + +Anderson update took 0.374 ms, out of which F'*F took 0.146 ms; b-Ax took 0.968 ms, out of which Lap took 0.928 ms +rank = 0, Mixing (+ precond) took 1.798 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000058037749, int_rho = 12.00000058037748, int_b + int_rho = -3.553e-15, checking this took 0.003 ms +2-norm of RHS = 37.5760784854085, which took 0.005 ms + +iter_count = 30, r_2norm = 1.089e-04, tol*||rhs|| = 3.758e-04 + +Anderson update took 0.339 ms, out of which F'*F took 0.132 ms; b-Ax took 0.775 ms, out of which Lap took 0.737 ms +Solving Poisson took 1.352 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.006 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.017 ms + +This SCF took 9.865 ms, scf error = 2.994e-02 +------------- +SCF iter 3 +------------- + + Chebfilt 3, in Chebyshev filtering, lambda_cutoff = 0.494565, lowerbound = -0.220802, upperbound = 39.993340 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (12 columns, degree = 17): 5.476 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.033 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.035 ms +rank = 0, finding HY took 0.331 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 0.069 ms +Rank 0, Project_Hamiltonian used 0.458 ms +Total time for projection: 0.459 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.020 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.004 ms +rank = 0, Solve_Generalized_EigenProblem used 0.030 ms + first calculated eigval = -0.220800660551936 + last calculated eigval = 0.395066627152201 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22080066055194 +lambda[ 2] = 0.07903019569749 +lambda[ 3] = 0.08144870020142 +lambda[ 4] = 0.08156571540206 +lambda[ 5] = 0.12751612377448 +lambda[ 6] = 0.12813959956679 +lambda[ 7] = 0.12883477559621 +lambda[ 8] = 0.36815463484282 +lambda[ 9] = 0.37905237589405 +lambda[ 10] = 0.38140371744100 +lambda[ 11] = 0.39352873280704 +lambda[ 12] = 0.39506662715220 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.032 ms +rank = 0, subspace rotation using ScaLAPACK took 0.038 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.044 ms + +Total time for subspace rotation: 0.045 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.128872041842 calculate fermi energy took 0.005 ms +rank = 0, --- Calculate rho: sum over local bands took 0.009 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.000 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.001 ms +rank = 0, Calculating density and magnetization took 6.066 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.006 ms +rank = 0, Transfering density and magnetization took 0.012 ms +Etot = -9.048281402431 +Eband = 0.554749557165 +E1 = 3.023150020079 +E2 = 0.099678858965 +E3 = -4.332486026201 +Exc = -4.356795892871 +Esc = -12.498756350578 +Entropy = -0.003435903462 +dE = 0.000e+00, dEband = 2.640e-05 +rank = 0, Calculating/Estimating energy took 0.069 ms, Etot = -9.048281402, dEtot = 4.110e-06, dEband = 2.640e-05 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0138811997250, which took 0.005 ms + +iter_count = 36, r_2norm = 8.035e-07, tol*||rhs|| = 3.614e-06 + +Anderson update took 0.407 ms, out of which F'*F took 0.191 ms; b-Ax took 1.111 ms, out of which Lap took 1.069 ms +rank = 0, Mixing (+ precond) took 2.040 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000058037749, int_rho = 12.00000058037750, int_b + int_rho = 8.882e-15, checking this took 0.003 ms +2-norm of RHS = 37.5756512301611, which took 0.005 ms + +iter_count = 30, r_2norm = 8.711e-05, tol*||rhs|| = 3.758e-04 + +Anderson update took 0.306 ms, out of which F'*F took 0.125 ms; b-Ax took 0.795 ms, out of which Lap took 0.760 ms +Solving Poisson took 1.339 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.005 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.013 ms + +This SCF took 9.903 ms, scf error = 2.571e-02 +------------- +SCF iter 4 +------------- + + Chebfilt 4, in Chebyshev filtering, lambda_cutoff = 0.495067, lowerbound = -0.220801, upperbound = 39.993340 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (12 columns, degree = 17): 5.379 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.035 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.047 ms +rank = 0, finding HY took 0.386 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 0.043 ms +Rank 0, Project_Hamiltonian used 0.515 ms +Total time for projection: 0.516 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.068 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.003 ms +rank = 0, Solve_Generalized_EigenProblem used 0.081 ms + first calculated eigval = -0.220797486377137 + last calculated eigval = 0.394835674748529 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22079748637714 +lambda[ 2] = 0.07903401073524 +lambda[ 3] = 0.08145814163802 +lambda[ 4] = 0.08157920626300 +lambda[ 5] = 0.12781197938572 +lambda[ 6] = 0.12787468301526 +lambda[ 7] = 0.12879408654327 +lambda[ 8] = 0.36819089226901 +lambda[ 9] = 0.37901462062859 +lambda[ 10] = 0.38137325546944 +lambda[ 11] = 0.39357316123665 +lambda[ 12] = 0.39483567474853 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.083 ms +rank = 0, subspace rotation using ScaLAPACK took 0.038 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.045 ms + +Total time for subspace rotation: 0.046 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.128850244777 calculate fermi energy took 0.006 ms +rank = 0, --- Calculate rho: sum over local bands took 0.009 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.001 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.002 ms +rank = 0, Calculating density and magnetization took 6.115 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.006 ms +rank = 0, Transfering density and magnetization took 0.012 ms +Etot = -9.048225530992 +Eband = 0.554899199935 +E1 = 3.023081433991 +E2 = 0.099659668436 +E3 = -4.332533996752 +Exc = -4.356841067253 +Esc = -12.498756350578 +Entropy = -0.003483075403 +dE = 0.000e+00, dEband = 3.741e-05 +rank = 0, Calculating/Estimating energy took 0.106 ms, Etot = -9.048225531, dEtot = 1.397e-05, dEband = 3.741e-05 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0105016370674, which took 0.005 ms + +iter_count = 36, r_2norm = 4.992e-07, tol*||rhs|| = 2.734e-06 + +Anderson update took 0.439 ms, out of which F'*F took 0.209 ms; b-Ax took 1.135 ms, out of which Lap took 1.093 ms +rank = 0, Mixing (+ precond) took 1.999 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000058037749, int_rho = 12.00000058037748, int_b + int_rho = -3.553e-15, checking this took 0.004 ms +2-norm of RHS = 37.5755953345393, which took 0.005 ms + +iter_count = 18, r_2norm = 3.276e-04, tol*||rhs|| = 3.758e-04 + +Anderson update took 0.189 ms, out of which F'*F took 0.063 ms; b-Ax took 0.442 ms, out of which Lap took 0.419 ms +Solving Poisson took 0.784 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.005 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.013 ms + +This SCF took 9.391 ms, scf error = 5.820e-03 +------------- +SCF iter 5 +------------- + + Chebfilt 5, in Chebyshev filtering, lambda_cutoff = 0.494836, lowerbound = -0.220797, upperbound = 39.993340 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (12 columns, degree = 17): 5.387 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.033 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.068 ms +rank = 0, finding HY took 0.366 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 0.041 ms +Rank 0, Project_Hamiltonian used 0.512 ms +Total time for projection: 0.515 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.018 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.004 ms +rank = 0, Solve_Generalized_EigenProblem used 0.044 ms + first calculated eigval = -0.220797447131854 + last calculated eigval = 0.394821485255862 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22079744713185 +lambda[ 2] = 0.07903320715869 +lambda[ 3] = 0.08145886427640 +lambda[ 4] = 0.08157911832202 +lambda[ 5] = 0.12782359908817 +lambda[ 6] = 0.12787322875603 +lambda[ 7] = 0.12878414480492 +lambda[ 8] = 0.36818935489915 +lambda[ 9] = 0.37899551553480 +lambda[ 10] = 0.38134256969925 +lambda[ 11] = 0.39354300745440 +lambda[ 12] = 0.39482148525586 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.046 ms +rank = 0, subspace rotation using ScaLAPACK took 0.079 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.092 ms + +Total time for subspace rotation: 0.093 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.128849338739 calculate fermi energy took 0.005 ms +rank = 0, --- Calculate rho: sum over local bands took 0.009 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.000 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.001 ms +rank = 0, Calculating density and magnetization took 6.100 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.005 ms +rank = 0, Transfering density and magnetization took 0.006 ms +Etot = -9.048222845101 +Eband = 0.554908542323 +E1 = 3.023077971962 +E2 = 0.099657883755 +E3 = -4.332536457763 +Exc = -4.356843880518 +Esc = -12.498756350578 +Entropy = -0.003487702298 +dE = 0.000e+00, dEband = 2.336e-06 +rank = 0, Calculating/Estimating energy took 0.032 ms, Etot = -9.048222845, dEtot = 6.715e-07, dEband = 2.336e-06 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0022160525818, which took 0.005 ms + +iter_count = 36, r_2norm = 2.326e-07, tol*||rhs|| = 5.769e-07 + +Anderson update took 0.396 ms, out of which F'*F took 0.144 ms; b-Ax took 1.194 ms, out of which Lap took 1.097 ms +rank = 0, Mixing (+ precond) took 2.093 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000058037749, int_rho = 12.00000058037748, int_b + int_rho = -7.105e-15, checking this took 0.004 ms +2-norm of RHS = 37.5754351742356, which took 0.005 ms + +iter_count = 18, r_2norm = 2.477e-04, tol*||rhs|| = 3.758e-04 + +Anderson update took 0.194 ms, out of which F'*F took 0.062 ms; b-Ax took 0.433 ms, out of which Lap took 0.412 ms +Solving Poisson took 0.776 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.005 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.013 ms + +This SCF took 9.397 ms, scf error = 3.529e-03 +------------- +SCF iter 6 +------------- + + Chebfilt 6, in Chebyshev filtering, lambda_cutoff = 0.494821, lowerbound = -0.220797, upperbound = 39.993340 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (12 columns, degree = 17): 5.407 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.033 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.035 ms +rank = 0, finding HY took 0.338 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 0.043 ms +Rank 0, Project_Hamiltonian used 0.540 ms +Total time for projection: 0.541 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.019 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.003 ms +rank = 0, Solve_Generalized_EigenProblem used 0.024 ms + first calculated eigval = -0.220798640762408 + last calculated eigval = 0.394819209310283 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22079864076241 +lambda[ 2] = 0.07902753702418 +lambda[ 3] = 0.08145865298161 +lambda[ 4] = 0.08157869609829 +lambda[ 5] = 0.12784161135216 +lambda[ 6] = 0.12785245315641 +lambda[ 7] = 0.12878752968049 +lambda[ 8] = 0.36817855418547 +lambda[ 9] = 0.37897350677531 +lambda[ 10] = 0.38131652392611 +lambda[ 11] = 0.39354107508639 +lambda[ 12] = 0.39481920931028 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.025 ms +rank = 0, subspace rotation using ScaLAPACK took 0.039 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.047 ms + +Total time for subspace rotation: 0.048 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.128849747386 calculate fermi energy took 0.005 ms +rank = 0, --- Calculate rho: sum over local bands took 0.009 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.000 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.001 ms +rank = 0, Calculating density and magnetization took 6.101 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.005 ms +rank = 0, Transfering density and magnetization took 0.006 ms +Etot = -9.048221883640 +Eband = 0.554891952898 +E1 = 3.023083564797 +E2 = 0.099643178313 +E3 = -4.332525325710 +Exc = -4.356836726869 +Esc = -12.498756350578 +Entropy = -0.003486471285 +dE = 0.000e+00, dEband = 4.147e-06 +rank = 0, Calculating/Estimating energy took 0.033 ms, Etot = -9.048221884, dEtot = 2.404e-07, dEband = 4.147e-06 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0002743616701, which took 0.005 ms + +iter_count = 36, r_2norm = 3.809e-08, tol*||rhs|| = 7.142e-08 + +Anderson update took 0.395 ms, out of which F'*F took 0.167 ms; b-Ax took 0.991 ms, out of which Lap took 0.952 ms +rank = 0, Mixing (+ precond) took 1.833 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000058037749, int_rho = 12.00000058037748, int_b + int_rho = -1.066e-14, checking this took 0.003 ms +2-norm of RHS = 37.5754028997206, which took 0.004 ms + +iter_count = 6, r_2norm = 2.809e-04, tol*||rhs|| = 3.758e-04 + +Anderson update took 0.075 ms, out of which F'*F took 0.021 ms; b-Ax took 0.151 ms, out of which Lap took 0.144 ms +Solving Poisson took 0.299 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.005 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.015 ms + +This SCF took 8.693 ms, scf error = 1.248e-04 +The last 12 occupations of kpoints #1 are (Nelectron = 12): +lambda[ 1] = -0.22079864076241, occ[ 1] = 2.00000000000000 +lambda[ 2] = 0.07902753702418, occ[ 2] = 2.00000000000000 +lambda[ 3] = 0.08145865298161, occ[ 3] = 2.00000000000000 +lambda[ 4] = 0.08157869609829, occ[ 4] = 2.00000000000000 +lambda[ 5] = 0.12784161135216, occ[ 5] = 1.48581945803645 +lambda[ 6] = 0.12785245315641, occ[ 6] = 1.48144815811240 +lambda[ 7] = 0.12878752968049, occ[ 7] = 1.03273296422832 +lambda[ 8] = 0.36817855418547, occ[ 8] = 0.00000000000000 +lambda[ 9] = 0.37897350677531, occ[ 9] = 0.00000000000000 +lambda[ 10] = 0.38131652392611, occ[ 10] = 0.00000000000000 +lambda[ 11] = 0.39354107508639, occ[ 11] = 0.00000000000000 +lambda[ 12] = 0.39481920931028, occ[ 12] = 0.00000000000000 + +k = [0.000, 0.000, 0.000] +Occupation of state 11 (90%) = 0.000000000000000. +Occupation of state 12 (100%) = 0.000000000000000. +Start calculating local components of forces ... +time for sorting and interpolate pseudopotential: 0.357 ms, time for Allreduce/Reduce: 0.000 ms +Time for calculating local force components: 5.383 ms +Start Calculating nonlocal forces +force_nloc = + 0.01062161464400 0.00481929957376 -0.00549040386830 + -0.01235637858143 -0.00435584639525 -0.00649104637396 + -0.01051983535017 0.00170857494980 0.00207797437863 + 0.01382422310246 -0.00302447266349 0.01019503496714 +force_loc = + -0.00809659922937 -0.00188475042944 0.00358340382062 + 0.00836205923621 0.00210020282222 0.00411678252941 + 0.00787528582831 -0.00075635820205 -0.00246777141976 + -0.00950097515790 0.00150325353172 -0.00551629434487 +Time for calculating nonlocal force components: 0.382 ms +forces_xc: + -0.00126726940110 -0.00071722103331 0.00070747175783 + 0.00154942424826 0.00050773102928 0.00078369314789 + 0.00123084497675 -0.00028229586386 -0.00008730173547 + -0.00169331749757 0.00038234880296 -0.00141665771659 +Time for calculating XC forces components: 14.490 ms + Cartesian force = + 0.00125047680891 0.00221721158042 -0.00119824957549 + -0.00245216430157 -0.00174802907434 -0.00158929198230 + -0.00142097374972 0.00066980435331 -0.00047582006224 + 0.00262266124238 -0.00113898685939 0.00326336162004 +Start calculating exchange-correlation components of stress ... +Start calculating NLCC exchange-correlation components of stress ... +time for sorting and interpolate pseudopotential: 0.806 ms, time for Allreduce/Reduce: 0.000 ms +NLCC XC contribution to stress (GPa): + 79.146223975140316 -0.006492081846604 0.011125751080666 + -0.006492081846604 79.585273466843148 -0.000600425330818 + 0.011125751080666 -0.000600425330818 79.132090620474841 + +XC contribution to stress (GPa): + 77.920203484162940 -0.005579004128207 0.010525138667168 + -0.005579004128207 78.311924484864093 -0.000669321043056 + 0.010525138667168 -0.000669321043056 77.902733216658461 +Time for calculating exchange-correlation stress components: 14.808 ms +Start calculating local components of stress ... +time for sorting and interpolate pseudopotential: 0.882 ms, time for Allreduce/Reduce: 0.000 ms + +Electrostatics contribution to stress (GPa): + 162.380481820005315 -0.037004176608732 -0.054029219509878 + -0.037004176608732 169.767774816930455 0.025310094206944 + -0.054029219509878 0.025310094206944 162.316932873007119 +Time for calculating local stress components: 20.460 ms +Start calculating stress contributions from kinetic and nonlocal psp. + +Non-local contribution to stress (GPa): + -90.240731189772603 0.037846030534627 -0.066395434138395 + 0.037846030534627 -93.652719106187334 0.007298392472814 + -0.066395434138395 0.007298392472814 -90.402894545998222 + +Kinetic contribution to stress (GPa): + -166.885762011750728 -0.015232537333806 -0.027015518491839 + -0.015232537333806 -150.208991471216819 0.008542826185971 + -0.027015518491839 0.008542826185971 -167.408156450417010 +Time for calculating nonlocal+kinetic stress components: 0.959 ms + +Electronic contribution to stress (GPa): + -16.825807897355059 -0.019969687536117 -0.136915033472944 + -0.019969687536117 4.217988724390393 0.040481991822673 + -0.136915033472944 0.040481991822673 -17.591384906749624 + + +CELL_TYP: 0 + +[k1_red,k2_red,k3_red] = 0.0000 0.0000 0.0000 +After symmetry reduction, Nkpts_sym = 1 +k1[ 0]: 0.0000, k2[ 0]: 0.0000, k3[ 0]: 0.0000, kptwt[ 0]: 1.000 +Rbmax_x = 15.102261, Rbmax_y = 15.102261, Rbmax_z = 15.102261 +rlen_ex = 74088, nxp = 42, nyp = 42, nzp = 42 +time spent on qsort: 0.111 ms. +time spent on vectorized spline interp: 0.256 ms. +Z = 3,rb_x = 8.531130,rb_y = 8.531130,rb_z = 8.531130,error = 1.800E-09,Bint = -3.0000000018000 +Z = 3,rb_x = 5.245565,rb_y = 5.245565,rb_z = 5.245565,error = 7.114E-06,Bint = -3.0000071136240 +Z = 3,rb_x = 6.888348,rb_y = 6.888348,rb_z = 6.888348,error = 6.071E-07,Bint = -2.9999993928806 +Z = 3,rb_x = 6.066956,rb_y = 6.066956,rb_z = 6.066956,error = 1.221E-05,Bint = -2.9999877859906 +Z = 3,rb_x = 6.477652,rb_y = 6.477652,rb_z = 6.477652,error = 3.531E-06,Bint = -3.0000035314261 +dx = 0.510226, dy = 0.510226, dz = 0.510226, Ncube_x = 14, Ncube_y = 14, Ncube_z = 14 +ityp = 0, converged in 5 iters, err_cur = 6.07E-07, TOL = 1.00E-06, rb = {6.888348, 6.888348, 6.888348}, after proj to grid rb = {7.143165, 7.143165, 7.143165} +time for finding rb using bisection: 0.329 ms. +Start ground-state calculation. + +Computing nearest neighbor distance (5.356 Bohr) takes 0.001 ms + +WARNING: REFERENCE_CUFOFF (0.500000 Bohr) < MESH_SPACING (dx 0.510226 Bohr, dy 0.510226 Bohr, dz 0.510226 Bohr) in SCF#5 +Calculating electron density ... +Finding atoms that influence the local process domain ... + +Finding influencing atoms took 0.005 ms +Calculating pseudocharge density ... +the global sum of int_b = -12.0000005733147, sum_int_rho = 11.6711704044141 +PosCharge = 12.000000573315, NegCharge = -11.671170404414, scal_fac = 1.028174566689 +After scaling, int_rho = 12.0000005733147, PosCharge + NegCharge - NetCharge = 2.132e-14 +--Calculate Vref took 0.757 ms +--Calculate rho_guess took 3.972 ms + + integral of b = -12.0000005733147, + int{b} + Nelectron + NetCharge = -5.733e-07, + Esc = -12.4987574928806, + MPI_Allreduce took 0.003 ms + +Calculating b & b_ref took 10.246 ms +Finding atoms that has nonlocal influence on the local process domain ... +rank = 0, time for nonlocal influencing atoms: 0.023 ms + +Finding nonlocal influencing atoms in psi-domain took 0.027 ms +Calculate nonlocal projectors ... +rank = 0, Time for spherical harmonics: 0.029 ms + +Calculating nonlocal projectors in psi-domain took 0.089 ms +Finding atoms that has nonlocal influence on the local process domain ... +rank = 0, time for nonlocal influencing atoms: 0.017 ms + +Finding nonlocal influencing atoms in kptcomm_topo took 0.019 ms +Calculate nonlocal projectors ... +rank = 0, Time for spherical harmonics: 0.025 ms + +Calculating nonlocal projectors in kptcomm_topo took 0.150 ms +Initializing Kohn-Sham orbitals ... +Initializing electron density ... +Start SCF calculation ... +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000057331473, int_rho = 12.00000057331473, int_b + int_rho = 0.000e+00, checking this took 0.005 ms +2-norm of RHS = 37.5811140413441, which took 0.006 ms + +iter_count = 42, r_2norm = 7.367e-05, tol*||rhs|| = 3.758e-04 + +Anderson update took 0.551 ms, out of which F'*F took 0.238 ms; b-Ax took 1.453 ms, out of which Lap took 1.388 ms +Solving Poisson took 2.390 ms +rank = 0, XC calculation took 0.429 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.015 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.000 ms +rank = 0, Veff calculation and Bcast (non-blocking) took 0.024 ms +------------- +SCF iter 1 +------------- + +Time for setting up initial guess for Lanczos: 0.070 ms + +Start Lanczos algorithm ... +Wait for veff to be bcasted took 0.000 ms +rank = 0, One H*x took 0.051 ms + Lanczos iter 14, eigmin = -0.220580048, eigmax = 39.595527048, err_eigmin = 6.380e-05, err_eigmax = 8.651e-03, taking 1.141 ms. +rank = 0, Lanczos took 1.157 ms, eigmin = -0.220580048444, eigmax = 39.991482318549 + + Chebfilt 1, in Chebyshev filtering, lambda_cutoff = 0.494819, lowerbound = -0.320580, upperbound = 39.991482 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (12 columns, degree = 17): 6.530 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.038 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.045 ms +rank = 0, finding HY took 0.385 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 0.045 ms +Rank 0, Project_Hamiltonian used 0.490 ms +Total time for projection: 0.491 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.072 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.011 ms +rank = 0, Solve_Generalized_EigenProblem used 0.124 ms + first calculated eigval = -0.220777949347111 + last calculated eigval = 0.394538249592959 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22077794934711 +lambda[ 2] = 0.07972164509153 +lambda[ 3] = 0.08125929173543 +lambda[ 4] = 0.08156966301637 +lambda[ 5] = 0.12793600991319 +lambda[ 6] = 0.12797086644225 +lambda[ 7] = 0.12837106446211 +lambda[ 8] = 0.37133075554754 +lambda[ 9] = 0.38029216027226 +lambda[ 10] = 0.38175864265923 +lambda[ 11] = 0.39328792386169 +lambda[ 12] = 0.39453824959296 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.126 ms +rank = 0, subspace rotation using ScaLAPACK took 0.041 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.047 ms + +Total time for subspace rotation: 0.048 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.003 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.128757673192 calculate fermi energy took 0.008 ms +rank = 0, --- Calculate rho: sum over local bands took 0.010 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.000 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.001 ms +rank = 0, Calculating density and magnetization took 8.497 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.006 ms +rank = 0, Transfering density and magnetization took 0.011 ms +Etot = -9.048456451803 +Eband = 0.555860305162 +E1 = 3.023011103225 +E2 = 0.100681626236 +E3 = -4.332459897623 +Exc = -4.356748306303 +Esc = -12.498757492881 +Entropy = -0.003600332394 +dE = 0.000e+00, dEband = 2.421e-04 +rank = 0, Calculating/Estimating energy took 0.037 ms, Etot = -9.048456452, dEtot = 5.864e-05, dEband = 2.421e-04 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0951605290118, which took 0.005 ms + +iter_count = 30, r_2norm = 1.721e-05, tol*||rhs|| = 2.477e-05 + +Anderson update took 0.404 ms, out of which F'*F took 0.130 ms; b-Ax took 1.005 ms, out of which Lap took 0.903 ms +rank = 0, Mixing (+ precond) took 1.762 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000057331473, int_rho = 12.00000057331471, int_b + int_rho = -1.776e-14, checking this took 0.004 ms +2-norm of RHS = 37.5779810761865, which took 0.005 ms + +iter_count = 30, r_2norm = 3.017e-04, tol*||rhs|| = 3.758e-04 + +Anderson update took 0.385 ms, out of which F'*F took 0.106 ms; b-Ax took 0.697 ms, out of which Lap took 0.660 ms +Solving Poisson took 1.383 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.005 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.015 ms + +This SCF took 12.100 ms, scf error = 2.544e-02 +------------- +SCF iter 2 +------------- + + Chebfilt 2, in Chebyshev filtering, lambda_cutoff = 0.494538, lowerbound = -0.220778, upperbound = 39.991482 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (12 columns, degree = 17): 5.426 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.034 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.055 ms +rank = 0, finding HY took 0.343 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 0.059 ms +Rank 0, Project_Hamiltonian used 0.486 ms +Total time for projection: 0.487 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.022 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.004 ms +rank = 0, Solve_Generalized_EigenProblem used 0.034 ms + first calculated eigval = -0.220774294306129 + last calculated eigval = 0.394476802288056 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22077429430613 +lambda[ 2] = 0.07947103019511 +lambda[ 3] = 0.08132138249701 +lambda[ 4] = 0.08139632370427 +lambda[ 5] = 0.12771037638574 +lambda[ 6] = 0.12795478150940 +lambda[ 7] = 0.12889404612957 +lambda[ 8] = 0.37037406109217 +lambda[ 9] = 0.37986442299439 +lambda[ 10] = 0.38140805640137 +lambda[ 11] = 0.39342485257499 +lambda[ 12] = 0.39447680228806 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.035 ms +rank = 0, subspace rotation using ScaLAPACK took 0.038 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.044 ms + +Total time for subspace rotation: 0.045 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.128885777566 calculate fermi energy took 0.005 ms +rank = 0, --- Calculate rho: sum over local bands took 0.009 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.000 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.001 ms +rank = 0, Calculating density and magnetization took 6.095 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.005 ms +rank = 0, Transfering density and magnetization took 0.006 ms +Etot = -9.048263853141 +Eband = 0.555204394966 +E1 = 3.023497228461 +E2 = 0.100302996329 +E3 = -4.331630342272 +Exc = -4.356091747013 +Esc = -12.498757492881 +Entropy = -0.003443582616 +dE = 0.000e+00, dEband = 1.640e-04 +rank = 0, Calculating/Estimating energy took 0.028 ms, Etot = -9.048263853, dEtot = 4.815e-05, dEband = 1.640e-04 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0542876694521, which took 0.005 ms + +iter_count = 36, r_2norm = 3.670e-06, tol*||rhs|| = 1.413e-05 + +Anderson update took 0.420 ms, out of which F'*F took 0.146 ms; b-Ax took 1.095 ms, out of which Lap took 0.981 ms +rank = 0, Mixing (+ precond) took 2.016 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000057331473, int_rho = 12.00000057331470, int_b + int_rho = -2.132e-14, checking this took 0.004 ms +2-norm of RHS = 37.5783396165980, which took 0.005 ms + +iter_count = 30, r_2norm = 1.550e-04, tol*||rhs|| = 3.758e-04 + +Anderson update took 0.318 ms, out of which F'*F took 0.103 ms; b-Ax took 0.691 ms, out of which Lap took 0.656 ms +Solving Poisson took 1.235 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.005 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.013 ms + +This SCF took 9.786 ms, scf error = 2.972e-02 +------------- +SCF iter 3 +------------- + + Chebfilt 3, in Chebyshev filtering, lambda_cutoff = 0.494477, lowerbound = -0.220774, upperbound = 39.991482 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (12 columns, degree = 17): 5.926 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.034 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.043 ms +rank = 0, finding HY took 0.296 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 0.078 ms +Rank 0, Project_Hamiltonian used 0.465 ms +Total time for projection: 0.466 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.022 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.005 ms +rank = 0, Solve_Generalized_EigenProblem used 0.034 ms + first calculated eigval = -0.220766091229433 + last calculated eigval = 0.394603211526646 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22076609122943 +lambda[ 2] = 0.07947844160467 +lambda[ 3] = 0.08132913542439 +lambda[ 4] = 0.08143369382604 +lambda[ 5] = 0.12772025204393 +lambda[ 6] = 0.12787195818309 +lambda[ 7] = 0.12895683100658 +lambda[ 8] = 0.37042245904603 +lambda[ 9] = 0.37986109236745 +lambda[ 10] = 0.38139230218993 +lambda[ 11] = 0.39319159330297 +lambda[ 12] = 0.39460321152665 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.036 ms +rank = 0, subspace rotation using ScaLAPACK took 0.086 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.096 ms + +Total time for subspace rotation: 0.096 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.003 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.128887905680 calculate fermi energy took 0.007 ms +rank = 0, --- Calculate rho: sum over local bands took 0.009 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.001 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.001 ms +rank = 0, Calculating density and magnetization took 6.571 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.008 ms +rank = 0, Transfering density and magnetization took 0.008 ms +Etot = -9.048357304287 +Eband = 0.555249066049 +E1 = 3.023405678469 +E2 = 0.100408411980 +E3 = -4.331768030733 +Exc = -4.356202309438 +Esc = -12.498757492881 +Entropy = -0.003411865240 +dE = 0.000e+00, dEband = 1.117e-05 +rank = 0, Calculating/Estimating energy took 0.038 ms, Etot = -9.048357304, dEtot = 2.336e-05, dEband = 1.117e-05 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0230303143363, which took 0.005 ms + +iter_count = 36, r_2norm = 1.634e-06, tol*||rhs|| = 5.995e-06 + +Anderson update took 0.384 ms, out of which F'*F took 0.207 ms; b-Ax took 1.121 ms, out of which Lap took 1.073 ms +rank = 0, Mixing (+ precond) took 1.967 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000057331473, int_rho = 12.00000057331470, int_b + int_rho = -3.020e-14, checking this took 0.003 ms +2-norm of RHS = 37.5781028829587, which took 0.004 ms + +iter_count = 30, r_2norm = 1.126e-04, tol*||rhs|| = 3.758e-04 + +Anderson update took 0.304 ms, out of which F'*F took 0.102 ms; b-Ax took 0.690 ms, out of which Lap took 0.655 ms +Solving Poisson took 1.215 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.005 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.018 ms + +This SCF took 10.230 ms, scf error = 4.467e-02 +------------- +SCF iter 4 +------------- + + Chebfilt 4, in Chebyshev filtering, lambda_cutoff = 0.494603, lowerbound = -0.220766, upperbound = 39.991482 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (12 columns, degree = 17): 5.455 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.035 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.051 ms +rank = 0, finding HY took 0.360 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 0.043 ms +Rank 0, Project_Hamiltonian used 0.491 ms +Total time for projection: 0.492 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.020 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.004 ms +rank = 0, Solve_Generalized_EigenProblem used 0.034 ms + first calculated eigval = -0.220763601930423 + last calculated eigval = 0.394529507072015 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22076360193042 +lambda[ 2] = 0.07947373111575 +lambda[ 3] = 0.08133081476596 +lambda[ 4] = 0.08146241545811 +lambda[ 5] = 0.12793639732022 +lambda[ 6] = 0.12794901102458 +lambda[ 7] = 0.12865195265730 +lambda[ 8] = 0.37045149915699 +lambda[ 9] = 0.37982089579773 +lambda[ 10] = 0.38136271221672 +lambda[ 11] = 0.39331066466738 +lambda[ 12] = 0.39452950707202 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.036 ms +rank = 0, subspace rotation using ScaLAPACK took 0.038 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.057 ms + +Total time for subspace rotation: 0.058 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.128855623473 calculate fermi energy took 0.005 ms +rank = 0, --- Calculate rho: sum over local bands took 0.009 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.000 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.001 ms +rank = 0, Calculating density and magnetization took 6.199 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.005 ms +rank = 0, Transfering density and magnetization took 0.006 ms +Etot = -9.048201979137 +Eband = 0.555562558523 +E1 = 3.023367701060 +E2 = 0.100396047815 +E3 = -4.331801105427 +Exc = -4.356232272261 +Esc = -12.498757492881 +Entropy = -0.003547531190 +dE = 0.000e+00, dEband = 7.837e-05 +rank = 0, Calculating/Estimating energy took 0.032 ms, Etot = -9.048201979, dEtot = 3.883e-05, dEband = 7.837e-05 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0055117431359, which took 0.005 ms + +iter_count = 36, r_2norm = 4.715e-07, tol*||rhs|| = 1.435e-06 + +Anderson update took 0.359 ms, out of which F'*F took 0.141 ms; b-Ax took 1.050 ms, out of which Lap took 1.005 ms +rank = 0, Mixing (+ precond) took 1.884 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000057331473, int_rho = 12.00000057331471, int_b + int_rho = -1.243e-14, checking this took 0.003 ms +2-norm of RHS = 37.5778900175795, which took 0.004 ms + +iter_count = 24, r_2norm = 1.348e-04, tol*||rhs|| = 3.758e-04 + +Anderson update took 0.240 ms, out of which F'*F took 0.082 ms; b-Ax took 0.540 ms, out of which Lap took 0.511 ms +Solving Poisson took 0.982 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.005 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.016 ms + +This SCF took 9.485 ms, scf error = 2.166e-03 +------------- +SCF iter 5 +------------- + + Chebfilt 5, in Chebyshev filtering, lambda_cutoff = 0.494530, lowerbound = -0.220764, upperbound = 39.991482 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (12 columns, degree = 17): 5.470 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.033 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.070 ms +rank = 0, finding HY took 0.370 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 0.041 ms +Rank 0, Project_Hamiltonian used 0.507 ms +Total time for projection: 0.508 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.017 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.003 ms +rank = 0, Solve_Generalized_EigenProblem used 0.028 ms + first calculated eigval = -0.220767047541522 + last calculated eigval = 0.394547601476090 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22076704754152 +lambda[ 2] = 0.07946245963954 +lambda[ 3] = 0.08133087508427 +lambda[ 4] = 0.08145645659058 +lambda[ 5] = 0.12791785560712 +lambda[ 6] = 0.12795658418128 +lambda[ 7] = 0.12866266224712 +lambda[ 8] = 0.37042498562807 +lambda[ 9] = 0.37978371679200 +lambda[ 10] = 0.38132465341934 +lambda[ 11] = 0.39331447790580 +lambda[ 12] = 0.39454760147609 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.029 ms +rank = 0, subspace rotation using ScaLAPACK took 0.037 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.045 ms + +Total time for subspace rotation: 0.046 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.128856377769 calculate fermi energy took 0.005 ms +rank = 0, --- Calculate rho: sum over local bands took 0.009 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.000 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.001 ms +rank = 0, Calculating density and magnetization took 6.094 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.004 ms +rank = 0, Transfering density and magnetization took 0.005 ms +Etot = -9.048201626827 +Eband = 0.555513272087 +E1 = 3.023402353894 +E2 = 0.100376865562 +E3 = -4.331765327083 +Exc = -4.356204548397 +Esc = -12.498757492881 +Entropy = -0.003543673051 +dE = 0.000e+00, dEband = 1.232e-05 +rank = 0, Calculating/Estimating energy took 0.028 ms, Etot = -9.048201627, dEtot = 8.808e-08, dEband = 1.232e-05 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0040806655405, which took 0.005 ms + +iter_count = 36, r_2norm = 1.698e-07, tol*||rhs|| = 1.062e-06 + +Anderson update took 0.373 ms, out of which F'*F took 0.162 ms; b-Ax took 1.156 ms, out of which Lap took 1.113 ms +rank = 0, Mixing (+ precond) took 1.982 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000057331473, int_rho = 12.00000057331470, int_b + int_rho = -2.487e-14, checking this took 0.003 ms +2-norm of RHS = 37.5778671970420, which took 0.004 ms + +iter_count = 12, r_2norm = 2.373e-04, tol*||rhs|| = 3.758e-04 + +Anderson update took 0.131 ms, out of which F'*F took 0.042 ms; b-Ax took 0.300 ms, out of which Lap took 0.286 ms +Solving Poisson took 0.541 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.006 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.018 ms + +This SCF took 9.096 ms, scf error = 3.101e-03 +------------- +SCF iter 6 +------------- + + Chebfilt 6, in Chebyshev filtering, lambda_cutoff = 0.494548, lowerbound = -0.220767, upperbound = 39.991482 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (12 columns, degree = 17): 5.472 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.034 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.036 ms +rank = 0, finding HY took 0.378 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 0.041 ms +Rank 0, Project_Hamiltonian used 0.484 ms +Total time for projection: 0.485 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.021 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.057 ms +rank = 0, Solve_Generalized_EigenProblem used 0.116 ms + first calculated eigval = -0.220767086330943 + last calculated eigval = 0.394519372639128 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22076708633094 +lambda[ 2] = 0.07946235461864 +lambda[ 3] = 0.08133110414819 +lambda[ 4] = 0.08145624766248 +lambda[ 5] = 0.12792661017998 +lambda[ 6] = 0.12795039000453 +lambda[ 7] = 0.12865992448956 +lambda[ 8] = 0.37042436722484 +lambda[ 9] = 0.37976115149285 +lambda[ 10] = 0.38129707167081 +lambda[ 11] = 0.39329282499436 +lambda[ 12] = 0.39451937263913 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.118 ms +rank = 0, subspace rotation using ScaLAPACK took 0.038 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.045 ms + +Total time for subspace rotation: 0.046 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.128856086676 calculate fermi energy took 0.006 ms +rank = 0, --- Calculate rho: sum over local bands took 0.009 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.000 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.001 ms +rank = 0, Calculating density and magnetization took 6.172 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.005 ms +rank = 0, Transfering density and magnetization took 0.012 ms +Etot = -9.048200468545 +Eband = 0.555514834768 +E1 = 3.023402184330 +E2 = 0.100375762608 +E3 = -4.331764762420 +Exc = -4.356204301718 +Esc = -12.498757492881 +Entropy = -0.003544692855 +dE = 0.000e+00, dEband = 3.907e-07 +rank = 0, Calculating/Estimating energy took 0.033 ms, Etot = -9.048200469, dEtot = 2.896e-07, dEband = 3.907e-07 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0006229362990, which took 0.005 ms + +iter_count = 36, r_2norm = 7.574e-08, tol*||rhs|| = 1.622e-07 + +Anderson update took 0.380 ms, out of which F'*F took 0.159 ms; b-Ax took 1.027 ms, out of which Lap took 0.985 ms +rank = 0, Mixing (+ precond) took 1.896 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000057331473, int_rho = 12.00000057331470, int_b + int_rho = -2.665e-14, checking this took 0.003 ms +2-norm of RHS = 37.5778465177767, which took 0.004 ms + +iter_count = 12, r_2norm = 1.500e-04, tol*||rhs|| = 3.758e-04 + +Anderson update took 0.136 ms, out of which F'*F took 0.043 ms; b-Ax took 0.313 ms, out of which Lap took 0.298 ms +Solving Poisson took 0.582 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.005 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.018 ms + +This SCF took 9.198 ms, scf error = 7.004e-04 +The last 12 occupations of kpoints #1 are (Nelectron = 12): +lambda[ 1] = -0.22076708633094, occ[ 1] = 2.00000000000000 +lambda[ 2] = 0.07946235461864, occ[ 2] = 2.00000000000000 +lambda[ 3] = 0.08133110414819, occ[ 3] = 2.00000000000000 +lambda[ 4] = 0.08145624766248, occ[ 4] = 2.00000000000000 +lambda[ 5] = 0.12792661017998, occ[ 5] = 1.45356200909848 +lambda[ 6] = 0.12795039000453, occ[ 6] = 1.44356525368958 +lambda[ 7] = 0.12865992448956, occ[ 7] = 1.10287331052662 +lambda[ 8] = 0.37042436722484, occ[ 8] = 0.00000000000000 +lambda[ 9] = 0.37976115149285, occ[ 9] = 0.00000000000000 +lambda[ 10] = 0.38129707167081, occ[ 10] = 0.00000000000000 +lambda[ 11] = 0.39329282499436, occ[ 11] = 0.00000000000000 +lambda[ 12] = 0.39451937263913, occ[ 12] = 0.00000000000000 + +k = [0.000, 0.000, 0.000] +Occupation of state 11 (90%) = 0.000000000000000. +Occupation of state 12 (100%) = 0.000000000000000. +Start calculating local components of forces ... +time for sorting and interpolate pseudopotential: 0.356 ms, time for Allreduce/Reduce: 0.000 ms +Time for calculating local force components: 5.186 ms +Start Calculating nonlocal forces +force_nloc = + 0.00910213076096 0.00428368132809 -0.00349184581644 + -0.01092597712971 -0.00511975121252 -0.00642496831145 + -0.00915697456945 0.00396748355902 0.00049852720607 + 0.01210805406229 -0.00456528229828 0.00877548650491 +force_loc = + -0.00663921895641 -0.00173499642058 0.00264460178498 + 0.00736640287077 0.00243425422126 0.00368755438848 + 0.00660583702903 -0.00139075654502 -0.00134355230581 + -0.00833987026109 0.00224400969396 -0.00449769286227 +Time for calculating nonlocal force components: 0.388 ms +forces_xc: + -0.00110822549000 -0.00065277669916 0.00038661099231 + 0.00131643461239 0.00060878676502 0.00078904739730 + 0.00110004758231 -0.00064807986228 0.00009586239856 + -0.00145245770374 0.00055864802704 -0.00127262993314 +Time for calculating XC forces components: 13.562 ms + Cartesian force = + 0.00136064061271 0.00189960306921 -0.00042238340002 + -0.00223718534839 -0.00207301536537 -0.00191011688654 + -0.00144513565994 0.00193234201258 -0.00071091306205 + 0.00232168039563 -0.00175892971642 0.00304341334862 +Start calculating exchange-correlation components of stress ... +Start calculating NLCC exchange-correlation components of stress ... +time for sorting and interpolate pseudopotential: 0.760 ms, time for Allreduce/Reduce: 0.000 ms +NLCC XC contribution to stress (GPa): + 79.172858081265431 -0.001537101446680 0.011697492125823 + -0.001537101446680 79.505827334757313 -0.002486814687425 + 0.011697492125823 -0.002486814687425 79.150268822337836 + +XC contribution to stress (GPa): + 77.933779066892797 -0.001351629194598 0.011081573298939 + -0.001351629194598 78.230590080624339 -0.002305699345383 + 0.011081573298939 -0.002305699345383 77.909462408418236 +Time for calculating exchange-correlation stress components: 13.836 ms +Start calculating local components of stress ... +time for sorting and interpolate pseudopotential: 0.747 ms, time for Allreduce/Reduce: 0.000 ms + +Electrostatics contribution to stress (GPa): + 162.986081679937342 -0.009122804220008 -0.055234556410947 + -0.009122804220008 168.637024346923823 0.019004883057378 + -0.055234556410947 0.019004883057378 162.852495166482811 +Time for calculating local stress components: 19.217 ms +Start calculating stress contributions from kinetic and nonlocal psp. + +Non-local contribution to stress (GPa): + -90.405835263680075 0.008665380895538 -0.072680055410197 + 0.008665380895538 -93.034090943921740 0.018313122568559 + -0.072680055410197 0.018313122568559 -90.497513566556663 + +Kinetic contribution to stress (GPa): + -165.463219893445199 -0.000579660192566 -0.028510590192427 + -0.000579660192566 -152.798734857956021 0.006201058744141 + -0.028510590192427 0.006201058744141 -166.117151083734370 +Time for calculating nonlocal+kinetic stress components: 0.893 ms + +Electronic contribution to stress (GPa): + -14.949194410295151 -0.002388712711634 -0.145343628714632 + -0.002388712711634 1.034788625670430 0.041213365024695 + -0.145343628714632 0.041213365024695 -15.852707075389977 + + +CELL_TYP: 0 + +[k1_red,k2_red,k3_red] = 0.0000 0.0000 0.0000 +After symmetry reduction, Nkpts_sym = 1 +k1[ 0]: 0.0000, k2[ 0]: 0.0000, k3[ 0]: 0.0000, kptwt[ 0]: 1.000 +Rbmax_x = 15.102261, Rbmax_y = 15.102261, Rbmax_z = 15.102261 +rlen_ex = 74088, nxp = 42, nyp = 42, nzp = 42 +time spent on qsort: 0.116 ms. +time spent on vectorized spline interp: 0.295 ms. +Z = 3,rb_x = 8.531130,rb_y = 8.531130,rb_z = 8.531130,error = 1.800E-09,Bint = -3.0000000018000 +Z = 3,rb_x = 5.245565,rb_y = 5.245565,rb_z = 5.245565,error = 7.114E-06,Bint = -3.0000071136240 +Z = 3,rb_x = 6.888348,rb_y = 6.888348,rb_z = 6.888348,error = 6.071E-07,Bint = -2.9999993928806 +Z = 3,rb_x = 6.066956,rb_y = 6.066956,rb_z = 6.066956,error = 1.221E-05,Bint = -2.9999877859906 +Z = 3,rb_x = 6.477652,rb_y = 6.477652,rb_z = 6.477652,error = 3.531E-06,Bint = -3.0000035314261 +dx = 0.510226, dy = 0.510226, dz = 0.510226, Ncube_x = 14, Ncube_y = 14, Ncube_z = 14 +ityp = 0, converged in 5 iters, err_cur = 6.07E-07, TOL = 1.00E-06, rb = {6.888348, 6.888348, 6.888348}, after proj to grid rb = {7.143165, 7.143165, 7.143165} +time for finding rb using bisection: 0.339 ms. +Start ground-state calculation. + +Computing nearest neighbor distance (5.370 Bohr) takes 0.001 ms + +WARNING: REFERENCE_CUFOFF (0.500000 Bohr) < MESH_SPACING (dx 0.510226 Bohr, dy 0.510226 Bohr, dz 0.510226 Bohr) in SCF#6 +Calculating electron density ... +Finding atoms that influence the local process domain ... + +Finding influencing atoms took 0.005 ms +Calculating pseudocharge density ... +the global sum of int_b = -12.0000005691904, sum_int_rho = 11.6708816744130 +PosCharge = 12.000000569190, NegCharge = -11.670881674413, scal_fac = 1.028200002704 +After scaling, int_rho = 12.0000005691904, PosCharge + NegCharge - NetCharge = -7.105e-15 +--Calculate Vref took 0.770 ms +--Calculate rho_guess took 3.957 ms + + integral of b = -12.0000005691904, + int{b} + Nelectron + NetCharge = -5.692e-07, + Esc = -12.4987659039917, + MPI_Allreduce took 0.004 ms + +Calculating b & b_ref took 10.290 ms +Finding atoms that has nonlocal influence on the local process domain ... +rank = 0, time for nonlocal influencing atoms: 0.025 ms + +Finding nonlocal influencing atoms in psi-domain took 0.037 ms +Calculate nonlocal projectors ... +rank = 0, Time for spherical harmonics: 0.029 ms + +Calculating nonlocal projectors in psi-domain took 0.089 ms +Finding atoms that has nonlocal influence on the local process domain ... +rank = 0, time for nonlocal influencing atoms: 0.018 ms + +Finding nonlocal influencing atoms in kptcomm_topo took 0.054 ms +Calculate nonlocal projectors ... +rank = 0, Time for spherical harmonics: 0.025 ms + +Calculating nonlocal projectors in kptcomm_topo took 0.078 ms +Initializing Kohn-Sham orbitals ... +Initializing electron density ... +Start SCF calculation ... +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000056919039, int_rho = 12.00000056919042, int_b + int_rho = 2.132e-14, checking this took 0.005 ms +2-norm of RHS = 37.5884617246484, which took 0.006 ms + +iter_count = 42, r_2norm = 1.443e-04, tol*||rhs|| = 3.759e-04 + +Anderson update took 0.572 ms, out of which F'*F took 0.177 ms; b-Ax took 1.343 ms, out of which Lap took 1.278 ms +Solving Poisson took 2.405 ms +rank = 0, XC calculation took 0.398 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.043 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.000 ms +rank = 0, Veff calculation and Bcast (non-blocking) took 0.063 ms +------------- +SCF iter 1 +------------- + +Time for setting up initial guess for Lanczos: 0.037 ms + +Start Lanczos algorithm ... +Wait for veff to be bcasted took 0.000 ms +rank = 0, One H*x took 0.053 ms + Lanczos iter 14, eigmin = -0.220359036, eigmax = 39.591219045, err_eigmin = 5.826e-05, err_eigmax = 8.668e-03, taking 1.084 ms. +rank = 0, Lanczos took 1.114 ms, eigmin = -0.220359035654, eigmax = 39.987131235430 + + Chebfilt 1, in Chebyshev filtering, lambda_cutoff = 0.494519, lowerbound = -0.320359, upperbound = 39.987131 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (12 columns, degree = 17): 6.492 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.038 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.047 ms +rank = 0, finding HY took 0.381 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 0.045 ms +Rank 0, Project_Hamiltonian used 0.489 ms +Total time for projection: 0.491 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.069 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.014 ms +rank = 0, Solve_Generalized_EigenProblem used 0.094 ms + first calculated eigval = -0.220536682806119 + last calculated eigval = 0.394034006846087 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22053668280612 +lambda[ 2] = 0.08038381099149 +lambda[ 3] = 0.08098093241729 +lambda[ 4] = 0.08129230169263 +lambda[ 5] = 0.12814098627556 +lambda[ 6] = 0.12823551029135 +lambda[ 7] = 0.12856595533890 +lambda[ 8] = 0.37676593384475 +lambda[ 9] = 0.38078450410008 +lambda[ 10] = 0.38208547236182 +lambda[ 11] = 0.39294201512086 +lambda[ 12] = 0.39403400684609 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.096 ms +rank = 0, subspace rotation using ScaLAPACK took 0.041 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.064 ms + +Total time for subspace rotation: 0.065 ms +collect_all_lambda took: 0.002 ms +Calculate Efermi locally took: 0.004 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.128978280941 calculate fermi energy took 0.015 ms +rank = 0, --- Calculate rho: sum over local bands took 0.010 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.001 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.001 ms +rank = 0, Calculating density and magnetization took 8.394 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.011 ms +rank = 0, Transfering density and magnetization took 0.018 ms +Etot = -9.048708458743 +Eband = 0.557450211617 +E1 = 3.023184064827 +E2 = 0.102550075931 +E3 = -4.331666538875 +Exc = -4.356088673046 +Esc = -12.498765903992 +Entropy = -0.003604621092 +dE = 0.000e+00, dEband = 4.838e-04 +rank = 0, Calculating/Estimating energy took 0.085 ms, Etot = -9.048708459, dEtot = 1.270e-04, dEband = 4.838e-04 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.1682303066195, which took 0.005 ms + +iter_count = 30, r_2norm = 2.639e-05, tol*||rhs|| = 4.380e-05 + +Anderson update took 0.410 ms, out of which F'*F took 0.129 ms; b-Ax took 1.074 ms, out of which Lap took 0.974 ms +rank = 0, Mixing (+ precond) took 1.797 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000056919039, int_rho = 12.00000056919040, int_b + int_rho = 7.105e-15, checking this took 0.003 ms +2-norm of RHS = 37.5865093882354, which took 0.005 ms + +iter_count = 36, r_2norm = 1.150e-04, tol*||rhs|| = 3.759e-04 + +Anderson update took 0.398 ms, out of which F'*F took 0.130 ms; b-Ax took 0.909 ms, out of which Lap took 0.864 ms +Solving Poisson took 1.602 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.011 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.039 ms + +This SCF took 12.335 ms, scf error = 4.115e-02 +------------- +SCF iter 2 +------------- + + Chebfilt 2, in Chebyshev filtering, lambda_cutoff = 0.494034, lowerbound = -0.220537, upperbound = 39.987131 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (12 columns, degree = 17): 5.540 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.036 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.059 ms +rank = 0, finding HY took 0.308 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 0.042 ms +Rank 0, Project_Hamiltonian used 0.441 ms +Total time for projection: 0.444 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.070 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.016 ms +rank = 0, Solve_Generalized_EigenProblem used 0.093 ms + first calculated eigval = -0.220596524300039 + last calculated eigval = 0.394522015453225 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22059652430004 +lambda[ 2] = 0.08014497550131 +lambda[ 3] = 0.08102121318137 +lambda[ 4] = 0.08106435629757 +lambda[ 5] = 0.12714295463663 +lambda[ 6] = 0.12866072096913 +lambda[ 7] = 0.12921416382770 +lambda[ 8] = 0.37507100311246 +lambda[ 9] = 0.38044032635424 +lambda[ 10] = 0.38133845253473 +lambda[ 11] = 0.39300373758387 +lambda[ 12] = 0.39452201545323 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.095 ms +rank = 0, subspace rotation using ScaLAPACK took 0.038 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.097 ms + +Total time for subspace rotation: 0.098 ms +collect_all_lambda took: 0.003 ms +Calculate Efermi locally took: 0.004 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.129148000215 calculate fermi energy took 0.011 ms +rank = 0, --- Calculate rho: sum over local bands took 0.009 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.001 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.002 ms +rank = 0, Calculating density and magnetization took 6.310 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.016 ms +rank = 0, Transfering density and magnetization took 0.023 ms +Etot = -9.048801004245 +Eband = 0.555737733105 +E1 = 3.024099478927 +E2 = 0.102065567485 +E3 = -4.330596729691 +Exc = -4.355180274991 +Esc = -12.498765903992 +Entropy = -0.003223199500 +dE = 0.000e+00, dEband = 4.281e-04 +rank = 0, Calculating/Estimating energy took 0.031 ms, Etot = -9.048801004, dEtot = 2.314e-05, dEband = 4.281e-04 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.1145847905361, which took 0.005 ms + +iter_count = 36, r_2norm = 4.749e-06, tol*||rhs|| = 2.983e-05 + +Anderson update took 0.478 ms, out of which F'*F took 0.145 ms; b-Ax took 0.943 ms, out of which Lap took 0.898 ms +rank = 0, Mixing (+ precond) took 2.057 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000056919039, int_rho = 12.00000056919041, int_b + int_rho = 1.066e-14, checking this took 0.004 ms +2-norm of RHS = 37.5862052364110, which took 0.005 ms + +iter_count = 30, r_2norm = 2.322e-04, tol*||rhs|| = 3.759e-04 + +Anderson update took 0.426 ms, out of which F'*F took 0.107 ms; b-Ax took 0.784 ms, out of which Lap took 0.745 ms +Solving Poisson took 1.442 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.013 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.049 ms + +This SCF took 10.352 ms, scf error = 7.345e-02 +------------- +SCF iter 3 +------------- + + Chebfilt 3, in Chebyshev filtering, lambda_cutoff = 0.494522, lowerbound = -0.220597, upperbound = 39.987131 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (12 columns, degree = 17): 5.815 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.046 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.062 ms +rank = 0, finding HY took 0.320 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 0.042 ms +Rank 0, Project_Hamiltonian used 0.442 ms +Total time for projection: 0.444 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.039 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.014 ms +rank = 0, Solve_Generalized_EigenProblem used 0.055 ms + first calculated eigval = -0.220596546423112 + last calculated eigval = 0.393685600788673 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22059654642311 +lambda[ 2] = 0.08013592205538 +lambda[ 3] = 0.08100643491293 +lambda[ 4] = 0.08108710074724 +lambda[ 5] = 0.12757604369169 +lambda[ 6] = 0.12859993304341 +lambda[ 7] = 0.12882945949683 +lambda[ 8] = 0.37503003491071 +lambda[ 9] = 0.38038738888338 +lambda[ 10] = 0.38119589336656 +lambda[ 11] = 0.39291454086957 +lambda[ 12] = 0.39368560078867 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.057 ms +rank = 0, subspace rotation using ScaLAPACK took 0.038 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.039 ms + +Total time for subspace rotation: 0.040 ms +collect_all_lambda took: 0.004 ms +Calculate Efermi locally took: 0.004 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.129051262241 calculate fermi energy took 0.016 ms +rank = 0, --- Calculate rho: sum over local bands took 0.009 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.002 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.001 ms +rank = 0, Calculating density and magnetization took 6.433 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.016 ms +rank = 0, Transfering density and magnetization took 0.017 ms +Etot = -9.048467197599 +Eband = 0.556231761294 +E1 = 3.024109550349 +E2 = 0.101998592824 +E3 = -4.330537041689 +Exc = -4.355131772006 +Esc = -12.498765903992 +Entropy = -0.003449282110 +dE = 0.000e+00, dEband = 1.235e-04 +rank = 0, Calculating/Estimating energy took 0.175 ms, Etot = -9.048467198, dEtot = 8.345e-05, dEband = 1.235e-04 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0340187871486, which took 0.005 ms + +iter_count = 36, r_2norm = 2.267e-06, tol*||rhs|| = 8.856e-06 + +Anderson update took 0.422 ms, out of which F'*F took 0.164 ms; b-Ax took 0.992 ms, out of which Lap took 0.946 ms +rank = 0, Mixing (+ precond) took 1.903 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000056919039, int_rho = 12.00000056919041, int_b + int_rho = 1.421e-14, checking this took 0.005 ms +2-norm of RHS = 37.5869574652544, which took 0.005 ms + +iter_count = 30, r_2norm = 1.141e-04, tol*||rhs|| = 3.759e-04 + +Anderson update took 0.420 ms, out of which F'*F took 0.106 ms; b-Ax took 0.671 ms, out of which Lap took 0.635 ms +Solving Poisson took 1.403 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.015 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.028 ms + +This SCF took 10.434 ms, scf error = 4.579e-02 +------------- +SCF iter 4 +------------- + + Chebfilt 4, in Chebyshev filtering, lambda_cutoff = 0.493686, lowerbound = -0.220597, upperbound = 39.987131 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (12 columns, degree = 17): 5.809 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.036 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.040 ms +rank = 0, finding HY took 0.337 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 0.041 ms +Rank 0, Project_Hamiltonian used 0.427 ms +Total time for projection: 0.428 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.035 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.012 ms +rank = 0, Solve_Generalized_EigenProblem used 0.058 ms + first calculated eigval = -0.220595989980057 + last calculated eigval = 0.394026402247509 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22059598998006 +lambda[ 2] = 0.08010588990926 +lambda[ 3] = 0.08098953212268 +lambda[ 4] = 0.08114547302427 +lambda[ 5] = 0.12815377909673 +lambda[ 6] = 0.12821708701210 +lambda[ 7] = 0.12862453187934 +lambda[ 8] = 0.37498606002963 +lambda[ 9] = 0.38035579677183 +lambda[ 10] = 0.38108326174622 +lambda[ 11] = 0.39298698469288 +lambda[ 12] = 0.39402640224751 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.059 ms +rank = 0, subspace rotation using ScaLAPACK took 0.038 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.044 ms + +Total time for subspace rotation: 0.044 ms +collect_all_lambda took: 0.003 ms +Calculate Efermi locally took: 0.004 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.128997582833 calculate fermi energy took 0.010 ms +rank = 0, --- Calculate rho: sum over local bands took 0.009 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.001 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.001 ms +rank = 0, Calculating density and magnetization took 6.405 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.033 ms +rank = 0, Transfering density and magnetization took 0.038 ms +Etot = -9.048289758147 +Eband = 0.556554949942 +E1 = 3.024184453196 +E2 = 0.102084666898 +E3 = -4.330533372433 +Exc = -4.355114874283 +Esc = -12.498765903992 +Entropy = -0.003597088546 +dE = 0.000e+00, dEband = 8.080e-05 +rank = 0, Calculating/Estimating energy took 0.030 ms, Etot = -9.048289758, dEtot = 4.436e-05, dEband = 8.080e-05 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0246813223705, which took 0.005 ms + +iter_count = 36, r_2norm = 8.941e-07, tol*||rhs|| = 6.425e-06 + +Anderson update took 0.396 ms, out of which F'*F took 0.145 ms; b-Ax took 0.955 ms, out of which Lap took 0.912 ms +rank = 0, Mixing (+ precond) took 1.833 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000056919039, int_rho = 12.00000056919040, int_b + int_rho = 3.553e-15, checking this took 0.003 ms +2-norm of RHS = 37.5871890874771, which took 0.005 ms + +iter_count = 24, r_2norm = 2.172e-04, tol*||rhs|| = 3.759e-04 + +Anderson update took 0.341 ms, out of which F'*F took 0.084 ms; b-Ax took 0.642 ms, out of which Lap took 0.613 ms +Solving Poisson took 1.181 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.009 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.042 ms + +This SCF took 9.906 ms, scf error = 8.221e-03 +------------- +SCF iter 5 +------------- + + Chebfilt 5, in Chebyshev filtering, lambda_cutoff = 0.494026, lowerbound = -0.220596, upperbound = 39.987131 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (12 columns, degree = 17): 5.735 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.037 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.045 ms +rank = 0, finding HY took 0.334 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 0.049 ms +Rank 0, Project_Hamiltonian used 0.462 ms +Total time for projection: 0.464 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.036 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.055 ms +rank = 0, Solve_Generalized_EigenProblem used 0.121 ms + first calculated eigval = -0.220595603952082 + last calculated eigval = 0.394049101855548 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22059560395208 +lambda[ 2] = 0.08009991688397 +lambda[ 3] = 0.08098656751202 +lambda[ 4] = 0.08115538815878 +lambda[ 5] = 0.12816639156112 +lambda[ 6] = 0.12821810767063 +lambda[ 7] = 0.12861161297868 +lambda[ 8] = 0.37495984136031 +lambda[ 9] = 0.38031057769091 +lambda[ 10] = 0.38098100508921 +lambda[ 11] = 0.39286155329812 +lambda[ 12] = 0.39404910185555 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.123 ms +rank = 0, subspace rotation using ScaLAPACK took 0.039 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.047 ms + +Total time for subspace rotation: 0.048 ms +collect_all_lambda took: 0.003 ms +Calculate Efermi locally took: 0.004 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.128997165043 calculate fermi energy took 0.010 ms +rank = 0, --- Calculate rho: sum over local bands took 0.009 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.001 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.001 ms +rank = 0, Calculating density and magnetization took 6.439 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.015 ms +rank = 0, Transfering density and magnetization took 0.017 ms +Etot = -9.048293517916 +Eband = 0.556564326069 +E1 = 3.024198409163 +E2 = 0.102114495421 +E3 = -4.330545006186 +Exc = -4.355120912112 +Esc = -12.498765903992 +Entropy = -0.003599947810 +dE = 0.000e+00, dEband = 2.344e-06 +rank = 0, Calculating/Estimating energy took 0.035 ms, Etot = -9.048293518, dEtot = 9.399e-07, dEband = 2.344e-06 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0028349741966, which took 0.005 ms + +iter_count = 36, r_2norm = 4.116e-07, tol*||rhs|| = 7.380e-07 + +Anderson update took 0.479 ms, out of which F'*F took 0.147 ms; b-Ax took 1.115 ms, out of which Lap took 1.068 ms +rank = 0, Mixing (+ precond) took 2.073 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000056919039, int_rho = 12.00000056919041, int_b + int_rho = 1.066e-14, checking this took 0.003 ms +2-norm of RHS = 37.5874298972107, which took 0.005 ms + +iter_count = 24, r_2norm = 2.084e-04, tol*||rhs|| = 3.759e-04 + +Anderson update took 0.254 ms, out of which F'*F took 0.085 ms; b-Ax took 0.651 ms, out of which Lap took 0.622 ms +Solving Poisson took 1.119 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.009 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.055 ms + +This SCF took 10.105 ms, scf error = 1.142e-02 +------------- +SCF iter 6 +------------- + + Chebfilt 6, in Chebyshev filtering, lambda_cutoff = 0.494049, lowerbound = -0.220596, upperbound = 39.987131 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (12 columns, degree = 17): 5.607 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.036 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.046 ms +rank = 0, finding HY took 0.370 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 0.082 ms +Rank 0, Project_Hamiltonian used 0.548 ms +Total time for projection: 0.549 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.035 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.012 ms +rank = 0, Solve_Generalized_EigenProblem used 0.067 ms + first calculated eigval = -0.220595943100184 + last calculated eigval = 0.394025307352106 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22059594310018 +lambda[ 2] = 0.08008739931204 +lambda[ 3] = 0.08097890040402 +lambda[ 4] = 0.08117456381800 +lambda[ 5] = 0.12818427865104 +lambda[ 6] = 0.12824734480336 +lambda[ 7] = 0.12856383108236 +lambda[ 8] = 0.37492778705451 +lambda[ 9] = 0.38027191779309 +lambda[ 10] = 0.38090482802079 +lambda[ 11] = 0.39292245865611 +lambda[ 12] = 0.39402530735211 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.069 ms +rank = 0, subspace rotation using ScaLAPACK took 0.041 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.052 ms + +Total time for subspace rotation: 0.053 ms +collect_all_lambda took: 0.002 ms +Calculate Efermi locally took: 0.004 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.128994997283 calculate fermi energy took 0.010 ms +rank = 0, --- Calculate rho: sum over local bands took 0.009 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.001 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.001 ms +rank = 0, Calculating density and magnetization took 6.337 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.013 ms +rank = 0, Transfering density and magnetization took 0.014 ms +Etot = -9.048283823403 +Eband = 0.556577935669 +E1 = 3.024223749164 +E2 = 0.102140313082 +E3 = -4.330547295772 +Exc = -4.355117993410 +Esc = -12.498765903992 +Entropy = -0.003608593524 +dE = 0.000e+00, dEband = 3.402e-06 +rank = 0, Calculating/Estimating energy took 0.030 ms, Etot = -9.048283823, dEtot = 2.424e-06, dEband = 3.402e-06 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0015231693735, which took 0.005 ms + +iter_count = 36, r_2norm = 7.223e-08, tol*||rhs|| = 3.965e-07 + +Anderson update took 0.424 ms, out of which F'*F took 0.145 ms; b-Ax took 1.044 ms, out of which Lap took 0.999 ms +rank = 0, Mixing (+ precond) took 1.932 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000056919039, int_rho = 12.00000056919040, int_b + int_rho = 7.105e-15, checking this took 0.003 ms +2-norm of RHS = 37.5873945109702, which took 0.005 ms + +iter_count = 12, r_2norm = 1.892e-04, tol*||rhs|| = 3.759e-04 + +Anderson update took 0.134 ms, out of which F'*F took 0.059 ms; b-Ax took 0.300 ms, out of which Lap took 0.286 ms +Solving Poisson took 0.554 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.008 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.050 ms + +This SCF took 9.298 ms, scf error = 1.625e-03 +------------- +SCF iter 7 +------------- + + Chebfilt 7, in Chebyshev filtering, lambda_cutoff = 0.494025, lowerbound = -0.220596, upperbound = 39.987131 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (12 columns, degree = 17): 5.690 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.036 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.056 ms +rank = 0, finding HY took 0.343 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 0.042 ms +Rank 0, Project_Hamiltonian used 0.456 ms +Total time for projection: 0.458 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.037 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.012 ms +rank = 0, Solve_Generalized_EigenProblem used 0.051 ms + first calculated eigval = -0.220596502173330 + last calculated eigval = 0.394018069481405 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22059650217333 +lambda[ 2] = 0.08008923915338 +lambda[ 3] = 0.08098185544237 +lambda[ 4] = 0.08116666753020 +lambda[ 5] = 0.12818861022405 +lambda[ 6] = 0.12823359800367 +lambda[ 7] = 0.12857321888347 +lambda[ 8] = 0.37492230901678 +lambda[ 9] = 0.38022844053190 +lambda[ 10] = 0.38083129879980 +lambda[ 11] = 0.39291940154009 +lambda[ 12] = 0.39401806948141 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.053 ms +rank = 0, subspace rotation using ScaLAPACK took 0.038 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.046 ms + +Total time for subspace rotation: 0.047 ms +collect_all_lambda took: 0.003 ms +Calculate Efermi locally took: 0.004 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.128995290160 calculate fermi energy took 0.010 ms +rank = 0, --- Calculate rho: sum over local bands took 0.009 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.001 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.001 ms +rank = 0, Calculating density and magnetization took 6.313 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.015 ms +rank = 0, Transfering density and magnetization took 0.017 ms +Etot = -9.048282981011 +Eband = 0.556567812958 +E1 = 3.024230388343 +E2 = 0.102135211933 +E3 = -4.330536902771 +Exc = -4.355109772971 +Esc = -12.498765903992 +Entropy = -0.003607196187 +dE = 0.000e+00, dEband = 2.531e-06 +rank = 0, Calculating/Estimating energy took 0.051 ms, Etot = -9.048282981, dEtot = 2.106e-07, dEband = 2.531e-06 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0011410639453, which took 0.005 ms + +iter_count = 36, r_2norm = 5.060e-08, tol*||rhs|| = 2.971e-07 + +Anderson update took 0.405 ms, out of which F'*F took 0.146 ms; b-Ax took 1.110 ms, out of which Lap took 1.066 ms +rank = 0, Mixing (+ precond) took 1.996 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000056919039, int_rho = 12.00000056919040, int_b + int_rho = 7.105e-15, checking this took 0.004 ms +2-norm of RHS = 37.5874025596794, which took 0.005 ms + +iter_count = 12, r_2norm = 7.011e-05, tol*||rhs|| = 3.759e-04 + +Anderson update took 0.142 ms, out of which F'*F took 0.042 ms; b-Ax took 0.284 ms, out of which Lap took 0.269 ms +Solving Poisson took 0.564 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.016 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.045 ms + +This SCF took 9.520 ms, scf error = 5.696e-04 +The last 12 occupations of kpoints #1 are (Nelectron = 12): +lambda[ 1] = -0.22059650217333, occ[ 1] = 2.00000000000000 +lambda[ 2] = 0.08008923915338, occ[ 2] = 2.00000000000000 +lambda[ 3] = 0.08098185544237, occ[ 3] = 2.00000000000000 +lambda[ 4] = 0.08116666753020, occ[ 4] = 2.00000000000000 +lambda[ 5] = 0.12818861022405, occ[ 5] = 1.40075575376315 +lambda[ 6] = 0.12823359800367, occ[ 6] = 1.38069505927160 +lambda[ 7] = 0.12857321888347, occ[ 7] = 1.21854975615565 +lambda[ 8] = 0.37492230901678, occ[ 8] = 0.00000000000000 +lambda[ 9] = 0.38022844053190, occ[ 9] = 0.00000000000000 +lambda[ 10] = 0.38083129879980, occ[ 10] = 0.00000000000000 +lambda[ 11] = 0.39291940154009, occ[ 11] = 0.00000000000000 +lambda[ 12] = 0.39401806948141, occ[ 12] = 0.00000000000000 + +k = [0.000, 0.000, 0.000] +Occupation of state 11 (90%) = 0.000000000000000. +Occupation of state 12 (100%) = 0.000000000000000. +Start calculating local components of forces ... +time for sorting and interpolate pseudopotential: 0.382 ms, time for Allreduce/Reduce: 0.002 ms +Time for calculating local force components: 5.213 ms +Start Calculating nonlocal forces +force_nloc = + 0.00623947704000 0.00211884600336 -0.00024056845385 + -0.00742234362735 -0.00462547578516 -0.00544418758204 + -0.00668767586755 0.00645407139401 -0.00106070149579 + 0.00823035166488 -0.00547601560945 0.00475365611900 +force_loc = + -0.00406388886807 -0.00084530111552 0.00099752084191 + 0.00534412581106 0.00212479236292 0.00279565292682 + 0.00432440601136 -0.00235419382193 -0.00009521997688 + -0.00579663140382 0.00271376290972 -0.00181798010578 +Time for calculating nonlocal force components: 0.462 ms +forces_xc: + -0.00081946861180 -0.00035153515600 -0.00010226389425 + 0.00078139369093 0.00057052895490 0.00069719290085 + 0.00087759257891 -0.00103760076805 0.00027251760067 + -0.00089633391001 0.00065740973555 -0.00078445350245 +Time for calculating XC forces components: 18.185 ms + Cartesian force = + 0.00132836843299 0.00093468745576 0.00066189714926 + -0.00132457525249 -0.00191747674343 -0.00194413309892 + -0.00151342840442 0.00307495452794 -0.00087619521656 + 0.00150963522392 -0.00209216524027 0.00215843116622 +Start calculating exchange-correlation components of stress ... +Start calculating NLCC exchange-correlation components of stress ... +time for sorting and interpolate pseudopotential: 0.826 ms, time for Allreduce/Reduce: 0.002 ms +NLCC XC contribution to stress (GPa): + 79.203548032351918 0.003949551585088 0.007359783623501 + 0.003949551585088 79.371618030934471 -0.002712533918619 + 0.007359783623501 -0.002712533918619 79.184299617184863 + +XC contribution to stress (GPa): + 77.948857074615717 0.003313259364029 0.007027375702825 + 0.003313259364029 78.098413332208281 -0.002429510128043 + 0.007027375702825 -0.002429510128043 77.929034408580222 +Time for calculating exchange-correlation stress components: 15.720 ms +Start calculating local components of stress ... +time for sorting and interpolate pseudopotential: 0.769 ms, time for Allreduce/Reduce: 0.003 ms + +Electrostatics contribution to stress (GPa): + 163.927322082859661 0.039480661953023 -0.046198307744496 + 0.039480661953023 166.779167694517497 0.010562728193795 + -0.046198307744496 0.010562728193795 163.818133380828044 +Time for calculating local stress components: 20.102 ms +Start calculating stress contributions from kinetic and nonlocal psp. + +Non-local contribution to stress (GPa): + -90.662266189761439 -0.021084368994607 -0.049189238819208 + -0.021084368994607 -92.004970153411961 0.019378849049129 + -0.049189238819208 0.019378849049129 -90.696368189387798 + +Kinetic contribution to stress (GPa): + -163.269811492830854 0.015293952065376 -0.017868221576039 + 0.015293952065376 -157.083471159748001 0.001732460773825 + -0.017868221576039 0.001732460773825 -163.779829095257071 +Time for calculating nonlocal+kinetic stress components: 1.119 ms + +Electronic contribution to stress (GPa): + -12.055898525116902 0.037003504387821 -0.106228392436918 + 0.037003504387821 -4.210860286434212 0.029244527888707 + -0.106228392436918 0.029244527888707 -12.729029495236594 + + +CELL_TYP: 0 + +[k1_red,k2_red,k3_red] = 0.0000 0.0000 0.0000 +After symmetry reduction, Nkpts_sym = 1 +k1[ 0]: 0.0000, k2[ 0]: 0.0000, k3[ 0]: 0.0000, kptwt[ 0]: 1.000 +Rbmax_x = 15.102261, Rbmax_y = 15.102261, Rbmax_z = 15.102261 +rlen_ex = 74088, nxp = 42, nyp = 42, nzp = 42 +time spent on qsort: 0.105 ms. +time spent on vectorized spline interp: 0.163 ms. +Z = 3,rb_x = 8.531130,rb_y = 8.531130,rb_z = 8.531130,error = 1.800E-09,Bint = -3.0000000018000 +Z = 3,rb_x = 5.245565,rb_y = 5.245565,rb_z = 5.245565,error = 7.114E-06,Bint = -3.0000071136240 +Z = 3,rb_x = 6.888348,rb_y = 6.888348,rb_z = 6.888348,error = 6.071E-07,Bint = -2.9999993928806 +Z = 3,rb_x = 6.066956,rb_y = 6.066956,rb_z = 6.066956,error = 1.221E-05,Bint = -2.9999877859906 +Z = 3,rb_x = 6.477652,rb_y = 6.477652,rb_z = 6.477652,error = 3.531E-06,Bint = -3.0000035314261 +dx = 0.510226, dy = 0.510226, dz = 0.510226, Ncube_x = 14, Ncube_y = 14, Ncube_z = 14 +ityp = 0, converged in 5 iters, err_cur = 6.07E-07, TOL = 1.00E-06, rb = {6.888348, 6.888348, 6.888348}, after proj to grid rb = {7.143165, 7.143165, 7.143165} +time for finding rb using bisection: 0.254 ms. +Start ground-state calculation. + +Computing nearest neighbor distance (5.377 Bohr) takes 0.001 ms + +WARNING: REFERENCE_CUFOFF (0.500000 Bohr) < MESH_SPACING (dx 0.510226 Bohr, dy 0.510226 Bohr, dz 0.510226 Bohr) in SCF#7 +Calculating electron density ... +Finding atoms that influence the local process domain ... + +Finding influencing atoms took 0.006 ms +Calculating pseudocharge density ... +the global sum of int_b = -12.0000005631706, sum_int_rho = 11.6708744025341 +PosCharge = 12.000000563171, NegCharge = -11.670874402534, scal_fac = 1.028200642838 +After scaling, int_rho = 12.0000005631706, PosCharge + NegCharge - NetCharge = -6.750e-14 +--Calculate Vref took 0.674 ms +--Calculate rho_guess took 3.770 ms + + integral of b = -12.0000005631706, + int{b} + Nelectron + NetCharge = -5.632e-07, + Esc = -12.4987753772120, + MPI_Allreduce took 0.007 ms + +Calculating b & b_ref took 10.101 ms +Finding atoms that has nonlocal influence on the local process domain ... +rank = 0, time for nonlocal influencing atoms: 0.022 ms + +Finding nonlocal influencing atoms in psi-domain took 0.028 ms +Calculate nonlocal projectors ... +rank = 0, Time for spherical harmonics: 0.025 ms + +Calculating nonlocal projectors in psi-domain took 0.086 ms +Finding atoms that has nonlocal influence on the local process domain ... +rank = 0, time for nonlocal influencing atoms: 0.016 ms + +Finding nonlocal influencing atoms in kptcomm_topo took 0.018 ms +Calculate nonlocal projectors ... +rank = 0, Time for spherical harmonics: 0.022 ms + +Calculating nonlocal projectors in kptcomm_topo took 0.067 ms +Initializing Kohn-Sham orbitals ... +Initializing electron density ... +Start SCF calculation ... +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000056317057, int_rho = 12.00000056317059, int_b + int_rho = 2.309e-14, checking this took 0.005 ms +2-norm of RHS = 37.5951769951485, which took 0.005 ms + +iter_count = 42, r_2norm = 8.425e-05, tol*||rhs|| = 3.760e-04 + +Anderson update took 0.549 ms, out of which F'*F took 0.177 ms; b-Ax took 1.225 ms, out of which Lap took 1.168 ms +Solving Poisson took 2.156 ms +rank = 0, XC calculation took 0.417 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.027 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.000 ms +rank = 0, Veff calculation and Bcast (non-blocking) took 0.047 ms +------------- +SCF iter 1 +------------- + +Time for setting up initial guess for Lanczos: 0.035 ms + +Start Lanczos algorithm ... +Wait for veff to be bcasted took 0.000 ms +rank = 0, One H*x took 0.083 ms + Lanczos iter 14, eigmin = -0.220243962, eigmax = 39.586560482, err_eigmin = 4.919e-05, err_eigmax = 8.673e-03, taking 1.000 ms. +rank = 0, Lanczos took 1.014 ms, eigmin = -0.220243962393, eigmax = 39.982426087305 + + Chebfilt 1, in Chebyshev filtering, lambda_cutoff = 0.494018, lowerbound = -0.320244, upperbound = 39.982426 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (12 columns, degree = 17): 5.913 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.039 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.051 ms +rank = 0, finding HY took 0.396 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 0.046 ms +Rank 0, Project_Hamiltonian used 0.514 ms +Total time for projection: 0.516 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.037 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.016 ms +rank = 0, Solve_Generalized_EigenProblem used 0.059 ms + first calculated eigval = -0.220369869745969 + last calculated eigval = 0.393878699754975 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22036986974597 +lambda[ 2] = 0.08056513060450 +lambda[ 3] = 0.08075005220887 +lambda[ 4] = 0.08103755356537 +lambda[ 5] = 0.12833612165382 +lambda[ 6] = 0.12848399155381 +lambda[ 7] = 0.12873190303196 +lambda[ 8] = 0.38022644038566 +lambda[ 9] = 0.38030850204346 +lambda[ 10] = 0.38058623589606 +lambda[ 11] = 0.39284067157163 +lambda[ 12] = 0.39387869975497 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.061 ms +rank = 0, subspace rotation using ScaLAPACK took 0.042 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.063 ms + +Total time for subspace rotation: 0.064 ms +collect_all_lambda took: 0.003 ms +Calculate Efermi locally took: 0.004 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.129180455236 calculate fermi energy took 0.010 ms +rank = 0, --- Calculate rho: sum over local bands took 0.010 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.001 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.001 ms +rank = 0, Calculating density and magnetization took 7.844 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.013 ms +rank = 0, Transfering density and magnetization took 0.014 ms +Etot = -9.049205929864 +Eband = 0.557997574546 +E1 = 3.023840459205 +E2 = 0.104091770609 +E3 = -4.330477207037 +Exc = -4.355044534354 +Esc = -12.498775377212 +Entropy = -0.003609488478 +dE = 0.000e+00, dEband = 3.574e-04 +rank = 0, Calculating/Estimating energy took 0.039 ms, Etot = -9.049205930, dEtot = 2.307e-04, dEband = 3.574e-04 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.1372554441997, which took 0.005 ms + +iter_count = 30, r_2norm = 2.626e-05, tol*||rhs|| = 3.573e-05 + +Anderson update took 0.401 ms, out of which F'*F took 0.174 ms; b-Ax took 0.974 ms, out of which Lap took 0.900 ms +rank = 0, Mixing (+ precond) took 1.756 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000056317057, int_rho = 12.00000056317065, int_b + int_rho = 7.461e-14, checking this took 0.003 ms +2-norm of RHS = 37.5946830635540, which took 0.005 ms + +iter_count = 36, r_2norm = 1.438e-04, tol*||rhs|| = 3.759e-04 + +Anderson update took 0.384 ms, out of which F'*F took 0.155 ms; b-Ax took 0.847 ms, out of which Lap took 0.808 ms +Solving Poisson took 1.503 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.007 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.020 ms + +This SCF took 11.559 ms, scf error = 3.686e-02 +------------- +SCF iter 2 +------------- + + Chebfilt 2, in Chebyshev filtering, lambda_cutoff = 0.493879, lowerbound = -0.220370, upperbound = 39.982426 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (12 columns, degree = 17): 5.633 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.034 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.036 ms +rank = 0, finding HY took 0.384 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 0.041 ms +Rank 0, Project_Hamiltonian used 0.487 ms +Total time for projection: 0.491 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.026 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.008 ms +rank = 0, Solve_Generalized_EigenProblem used 0.045 ms + first calculated eigval = -0.220434939589078 + last calculated eigval = 0.394266495395997 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22043493958908 +lambda[ 2] = 0.08045012330378 +lambda[ 3] = 0.08076948818130 +lambda[ 4] = 0.08089845540881 +lambda[ 5] = 0.12767706732207 +lambda[ 6] = 0.12844112890813 +lambda[ 7] = 0.12932778397328 +lambda[ 8] = 0.37885517905955 +lambda[ 9] = 0.38011694838619 +lambda[ 10] = 0.38028716162726 +lambda[ 11] = 0.39300748976506 +lambda[ 12] = 0.39426649539600 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.049 ms +rank = 0, subspace rotation using ScaLAPACK took 0.147 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.158 ms + +Total time for subspace rotation: 0.159 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.005 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.129218062767 calculate fermi energy took 0.012 ms +rank = 0, --- Calculate rho: sum over local bands took 0.009 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.001 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.001 ms +rank = 0, Calculating density and magnetization took 6.391 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.008 ms +rank = 0, Transfering density and magnetization took 0.009 ms +Etot = -9.048915589747 +Eband = 0.556690257743 +E1 = 3.024647208693 +E2 = 0.103509584662 +E3 = -4.329821580330 +Exc = -4.354454481296 +Esc = -12.498775377212 +Entropy = -0.003335193342 +dE = 0.000e+00, dEband = 3.268e-04 +rank = 0, Calculating/Estimating energy took 0.035 ms, Etot = -9.048915590, dEtot = 7.259e-05, dEband = 3.268e-04 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0975188805638, which took 0.005 ms + +iter_count = 36, r_2norm = 6.533e-06, tol*||rhs|| = 2.539e-05 + +Anderson update took 0.383 ms, out of which F'*F took 0.143 ms; b-Ax took 0.973 ms, out of which Lap took 0.928 ms +rank = 0, Mixing (+ precond) took 1.869 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000056317057, int_rho = 12.00000056317064, int_b + int_rho = 7.283e-14, checking this took 0.004 ms +2-norm of RHS = 37.5946047784403, which took 0.005 ms + +iter_count = 30, r_2norm = 1.663e-04, tol*||rhs|| = 3.759e-04 + +Anderson update took 0.422 ms, out of which F'*F took 0.105 ms; b-Ax took 0.760 ms, out of which Lap took 0.725 ms +Solving Poisson took 1.469 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.006 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.019 ms + +This SCF took 10.186 ms, scf error = 6.606e-02 +------------- +SCF iter 3 +------------- + + Chebfilt 3, in Chebyshev filtering, lambda_cutoff = 0.494266, lowerbound = -0.220435, upperbound = 39.982426 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (12 columns, degree = 17): 5.804 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.036 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.056 ms +rank = 0, finding HY took 0.339 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 0.068 ms +Rank 0, Project_Hamiltonian used 0.488 ms +Total time for projection: 0.489 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.030 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.010 ms +rank = 0, Solve_Generalized_EigenProblem used 0.048 ms + first calculated eigval = -0.220436609269213 + last calculated eigval = 0.393484769927415 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22043660926921 +lambda[ 2] = 0.08043634214297 +lambda[ 3] = 0.08076204835279 +lambda[ 4] = 0.08090965924563 +lambda[ 5] = 0.12779204780366 +lambda[ 6] = 0.12866727864953 +lambda[ 7] = 0.12897901408160 +lambda[ 8] = 0.37875082964515 +lambda[ 9] = 0.37997703596783 +lambda[ 10] = 0.38019042691643 +lambda[ 11] = 0.39266820553629 +lambda[ 12] = 0.39348476992742 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.050 ms +rank = 0, subspace rotation using ScaLAPACK took 0.038 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.045 ms + +Total time for subspace rotation: 0.045 ms +collect_all_lambda took: 0.002 ms +Calculate Efermi locally took: 0.003 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.129185851928 calculate fermi energy took 0.051 ms +rank = 0, --- Calculate rho: sum over local bands took 0.009 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.001 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.001 ms +rank = 0, Calculating density and magnetization took 6.503 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.008 ms +rank = 0, Transfering density and magnetization took 0.020 ms +Etot = -9.048727956239 +Eband = 0.556935152426 +E1 = 3.024689107041 +E2 = 0.103462774273 +E3 = -4.329755864639 +Exc = -4.354398636816 +Esc = -12.498775377212 +Entropy = -0.003471292043 +dE = 0.000e+00, dEband = 6.122e-05 +rank = 0, Calculating/Estimating energy took 0.053 ms, Etot = -9.048727956, dEtot = 4.691e-05, dEband = 6.122e-05 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0276509883001, which took 0.005 ms + +iter_count = 36, r_2norm = 2.767e-06, tol*||rhs|| = 7.198e-06 + +Anderson update took 0.375 ms, out of which F'*F took 0.146 ms; b-Ax took 0.974 ms, out of which Lap took 0.930 ms +rank = 0, Mixing (+ precond) took 1.818 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000056317057, int_rho = 12.00000056317063, int_b + int_rho = 6.217e-14, checking this took 0.004 ms +2-norm of RHS = 37.5957750817543, which took 0.005 ms + +iter_count = 30, r_2norm = 1.537e-04, tol*||rhs|| = 3.760e-04 + +Anderson update took 0.319 ms, out of which F'*F took 0.164 ms; b-Ax took 0.752 ms, out of which Lap took 0.717 ms +Solving Poisson took 1.369 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.005 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.013 ms + +This SCF took 10.150 ms, scf error = 4.506e-02 +------------- +SCF iter 4 +------------- + + Chebfilt 4, in Chebyshev filtering, lambda_cutoff = 0.493485, lowerbound = -0.220437, upperbound = 39.982426 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (12 columns, degree = 17): 5.588 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.035 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.037 ms +rank = 0, finding HY took 0.343 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 0.062 ms +Rank 0, Project_Hamiltonian used 0.491 ms +Total time for projection: 0.492 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.023 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.006 ms +rank = 0, Solve_Generalized_EigenProblem used 0.031 ms + first calculated eigval = -0.220436456600888 + last calculated eigval = 0.393786927439783 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22043645660089 +lambda[ 2] = 0.08041139658740 +lambda[ 3] = 0.08075160080181 +lambda[ 4] = 0.08094310915106 +lambda[ 5] = 0.12832698695231 +lambda[ 6] = 0.12850726498858 +lambda[ 7] = 0.12860270563561 +lambda[ 8] = 0.37863614950558 +lambda[ 9] = 0.37985745031608 +lambda[ 10] = 0.38015914870480 +lambda[ 11] = 0.39282043757102 +lambda[ 12] = 0.39378692743978 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.033 ms +rank = 0, subspace rotation using ScaLAPACK took 0.040 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.049 ms + +Total time for subspace rotation: 0.049 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.003 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.129139831284 calculate fermi energy took 0.006 ms +rank = 0, --- Calculate rho: sum over local bands took 0.009 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.000 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.001 ms +rank = 0, Calculating density and magnetization took 6.217 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.006 ms +rank = 0, Transfering density and magnetization took 0.019 ms +Etot = -9.048556924358 +Eband = 0.557237140273 +E1 = 3.024803022663 +E2 = 0.103574405191 +E3 = -4.329728105043 +Exc = -4.354356170257 +Esc = -12.498775377212 +Entropy = -0.003619239677 +dE = 0.000e+00, dEband = 7.550e-05 +rank = 0, Calculating/Estimating energy took 0.034 ms, Etot = -9.048556924, dEtot = 4.276e-05, dEband = 7.550e-05 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0185416575711, which took 0.005 ms + +iter_count = 36, r_2norm = 7.823e-07, tol*||rhs|| = 4.827e-06 + +Anderson update took 0.381 ms, out of which F'*F took 0.171 ms; b-Ax took 1.070 ms, out of which Lap took 1.022 ms +rank = 0, Mixing (+ precond) took 1.912 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000056317057, int_rho = 12.00000056317064, int_b + int_rho = 7.105e-14, checking this took 0.003 ms +2-norm of RHS = 37.5960435306336, which took 0.005 ms + +iter_count = 24, r_2norm = 1.896e-04, tol*||rhs|| = 3.760e-04 + +Anderson update took 0.235 ms, out of which F'*F took 0.154 ms; b-Ax took 0.658 ms, out of which Lap took 0.632 ms +Solving Poisson took 1.094 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.005 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.014 ms + +This SCF took 9.657 ms, scf error = 6.367e-03 +------------- +SCF iter 5 +------------- + + Chebfilt 5, in Chebyshev filtering, lambda_cutoff = 0.493787, lowerbound = -0.220436, upperbound = 39.982426 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (12 columns, degree = 17): 5.557 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.033 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.042 ms +rank = 0, finding HY took 0.333 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 0.041 ms +Rank 0, Project_Hamiltonian used 0.441 ms +Total time for projection: 0.442 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.073 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.005 ms +rank = 0, Solve_Generalized_EigenProblem used 0.092 ms + first calculated eigval = -0.220436059577093 + last calculated eigval = 0.393844004035541 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22043605957709 +lambda[ 2] = 0.08041062407904 +lambda[ 3] = 0.08075063430736 +lambda[ 4] = 0.08094530460948 +lambda[ 5] = 0.12838976222170 +lambda[ 6] = 0.12842115003433 +lambda[ 7] = 0.12862678784969 +lambda[ 8] = 0.37858040138573 +lambda[ 9] = 0.37973606745128 +lambda[ 10] = 0.38013511709816 +lambda[ 11] = 0.39271931337256 +lambda[ 12] = 0.39384400403554 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.093 ms +rank = 0, subspace rotation using ScaLAPACK took 0.038 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.046 ms + +Total time for subspace rotation: 0.047 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.129139644851 calculate fermi energy took 0.005 ms +rank = 0, --- Calculate rho: sum over local bands took 0.009 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.000 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.001 ms +rank = 0, Calculating density and magnetization took 6.180 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.005 ms +rank = 0, Transfering density and magnetization took 0.007 ms +Etot = -9.048559900101 +Eband = 0.557242341790 +E1 = 3.024819082897 +E2 = 0.103602570747 +E3 = -4.329732903441 +Exc = -4.354355844149 +Esc = -12.498775377212 +Entropy = -0.003620436120 +dE = 0.000e+00, dEband = 1.300e-06 +rank = 0, Calculating/Estimating energy took 0.054 ms, Etot = -9.048559900, dEtot = 7.439e-07, dEband = 1.300e-06 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0042934705068, which took 0.005 ms + +iter_count = 36, r_2norm = 3.282e-07, tol*||rhs|| = 1.118e-06 + +Anderson update took 0.389 ms, out of which F'*F took 0.145 ms; b-Ax took 1.215 ms, out of which Lap took 1.169 ms +rank = 0, Mixing (+ precond) took 2.042 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000056317057, int_rho = 12.00000056317063, int_b + int_rho = 6.217e-14, checking this took 0.004 ms +2-norm of RHS = 37.5962224881044, which took 0.005 ms + +iter_count = 24, r_2norm = 1.802e-04, tol*||rhs|| = 3.760e-04 + +Anderson update took 0.253 ms, out of which F'*F took 0.083 ms; b-Ax took 0.566 ms, out of which Lap took 0.515 ms +Solving Poisson took 1.007 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.005 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.013 ms + +This SCF took 9.709 ms, scf error = 9.428e-03 +------------- +SCF iter 6 +------------- + + Chebfilt 6, in Chebyshev filtering, lambda_cutoff = 0.493844, lowerbound = -0.220436, upperbound = 39.982426 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (12 columns, degree = 17): 5.420 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.033 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.040 ms +rank = 0, finding HY took 0.405 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 0.077 ms +Rank 0, Project_Hamiltonian used 0.570 ms +Total time for projection: 0.571 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.021 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.005 ms +rank = 0, Solve_Generalized_EigenProblem used 0.034 ms + first calculated eigval = -0.220436241810836 + last calculated eigval = 0.393801576918039 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22043624181084 +lambda[ 2] = 0.08040903621607 +lambda[ 3] = 0.08074887481133 +lambda[ 4] = 0.08094766502084 +lambda[ 5] = 0.12839285522640 +lambda[ 6] = 0.12846279257597 +lambda[ 7] = 0.12858151051763 +lambda[ 8] = 0.37853657190231 +lambda[ 9] = 0.37963280466455 +lambda[ 10] = 0.38011996445715 +lambda[ 11] = 0.39277495789456 +lambda[ 12] = 0.39380157691804 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.036 ms +rank = 0, subspace rotation using ScaLAPACK took 0.039 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.046 ms + +Total time for subspace rotation: 0.047 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.003 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.129138628009 calculate fermi energy took 0.006 ms +rank = 0, --- Calculate rho: sum over local bands took 0.009 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.000 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.001 ms +rank = 0, Calculating density and magnetization took 6.117 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.013 ms +rank = 0, Transfering density and magnetization took 0.033 ms +Etot = -9.048552726717 +Eband = 0.557246414030 +E1 = 3.024835715523 +E2 = 0.103615389918 +E3 = -4.329726571861 +Exc = -4.354346637453 +Esc = -12.498775377212 +Entropy = -0.003624023548 +dE = 0.000e+00, dEband = 1.018e-06 +rank = 0, Calculating/Estimating energy took 0.090 ms, Etot = -9.048552727, dEtot = 1.793e-06, dEband = 1.018e-06 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0009764168128, which took 0.005 ms + +iter_count = 36, r_2norm = 9.349e-08, tol*||rhs|| = 2.542e-07 + +Anderson update took 0.452 ms, out of which F'*F took 0.185 ms; b-Ax took 1.034 ms, out of which Lap took 0.989 ms +rank = 0, Mixing (+ precond) took 1.964 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000056317057, int_rho = 12.00000056317064, int_b + int_rho = 6.750e-14, checking this took 0.003 ms +2-norm of RHS = 37.5962627660167, which took 0.004 ms + +iter_count = 6, r_2norm = 3.499e-04, tol*||rhs|| = 3.760e-04 + +Anderson update took 0.074 ms, out of which F'*F took 0.021 ms; b-Ax took 0.151 ms, out of which Lap took 0.144 ms +Solving Poisson took 0.297 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.005 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.013 ms + +This SCF took 8.892 ms, scf error = 4.738e-04 +The last 12 occupations of kpoints #1 are (Nelectron = 12): +lambda[ 1] = -0.22043624181084, occ[ 1] = 2.00000000000000 +lambda[ 2] = 0.08040903621607, occ[ 2] = 2.00000000000000 +lambda[ 3] = 0.08074887481133, occ[ 3] = 2.00000000000000 +lambda[ 4] = 0.08094766502084, occ[ 4] = 2.00000000000000 +lambda[ 5] = 0.12839285522640, occ[ 5] = 1.37350831728665 +lambda[ 6] = 0.12846279257597, occ[ 6] = 1.34140901755020 +lambda[ 7] = 0.12858151051763, occ[ 7] = 1.28508322833707 +lambda[ 8] = 0.37853657190231, occ[ 8] = 0.00000000000000 +lambda[ 9] = 0.37963280466455, occ[ 9] = 0.00000000000000 +lambda[ 10] = 0.38011996445715, occ[ 10] = 0.00000000000000 +lambda[ 11] = 0.39277495789456, occ[ 11] = 0.00000000000000 +lambda[ 12] = 0.39380157691804, occ[ 12] = 0.00000000000000 + +k = [0.000, 0.000, 0.000] +Occupation of state 11 (90%) = 0.000000000000000. +Occupation of state 12 (100%) = 0.000000000000000. +Start calculating local components of forces ... +time for sorting and interpolate pseudopotential: 0.411 ms, time for Allreduce/Reduce: 0.001 ms +Time for calculating local force components: 5.309 ms +Start Calculating nonlocal forces +force_nloc = + 0.00389487977509 -0.00065071511841 0.00173675134826 + -0.00390472096788 -0.00254205156004 -0.00360995051548 + -0.00457376570989 0.00636277374518 -0.00074526026370 + 0.00413948357318 -0.00417963349958 0.00040517462793 +force_loc = + -0.00215791677978 0.00032383064971 -0.00022778096702 + 0.00334711720265 0.00113279709192 0.00179968434088 + 0.00253135923415 -0.00240732146331 0.00000816339756 + -0.00324481158068 0.00209410409902 0.00047566705017 +Time for calculating nonlocal force components: 0.412 ms +forces_xc: + -0.00059181956568 0.00006816542825 -0.00036425306560 + 0.00026172351695 0.00033400706021 0.00049784585934 + 0.00068182522462 -0.00101092753800 0.00021738289442 + -0.00034577544678 0.00049703556081 -0.00018500370617 +Time for calculating XC forces components: 14.118 ms + Cartesian force = + 0.00113574881065 -0.00026423515440 0.00114261206549 + -0.00030527486726 -0.00108076352185 -0.00131452556540 + -0.00136997587012 0.00293900862994 -0.00052181922187 + 0.00053950192673 -0.00159400995369 0.00069373272178 +Start calculating exchange-correlation components of stress ... +Start calculating NLCC exchange-correlation components of stress ... +time for sorting and interpolate pseudopotential: 0.778 ms, time for Allreduce/Reduce: 0.002 ms +NLCC XC contribution to stress (GPa): + 79.199009649131810 0.004549727350068 0.001733818701452 + 0.004549727350068 79.290309760386947 -0.000014293822518 + 0.001733818701452 -0.000014293822518 79.219862499568336 + +XC contribution to stress (GPa): + 77.938616842099435 0.003775266310415 0.001768312911052 + 0.003775266310415 78.020176495873343 -0.000027205841374 + 0.001768312911052 -0.000027205841374 77.956533406639181 +Time for calculating exchange-correlation stress components: 25.541 ms +Start calculating local components of stress ... +time for sorting and interpolate pseudopotential: 0.772 ms, time for Allreduce/Reduce: 0.002 ms + +Electrostatics contribution to stress (GPa): + 164.300132729457147 0.068746076258708 -0.042187670396714 + 0.068746076258708 165.689470288619873 0.021087146361352 + -0.042187670396714 0.021087146361352 164.587153554768292 +Time for calculating local stress components: 20.270 ms +Start calculating stress contributions from kinetic and nonlocal psp. + +Non-local contribution to stress (GPa): + -90.737021616055173 -0.021150376901090 -0.014859707912441 + -0.021150376901090 -91.410099850308470 0.003492770136343 + -0.014859707912441 0.003492770136343 -90.904036264396396 + +Kinetic contribution to stress (GPa): + -162.502745108569911 0.015939549158663 -0.003548580176270 + 0.015939549158663 -159.500576523583135 0.000206732186123 + -0.003548580176270 0.000206732186123 -161.927844409595167 +Time for calculating nonlocal+kinetic stress components: 1.246 ms + +Electronic contribution to stress (GPa): + -11.001017153068513 0.067310514826696 -0.058827645574373 + 0.067310514826696 -7.201029589398376 0.024759442842444 + -0.058827645574373 0.024759442842444 -10.288193712584071 + + +CELL_TYP: 0 + +[k1_red,k2_red,k3_red] = 0.0000 0.0000 0.0000 +After symmetry reduction, Nkpts_sym = 1 +k1[ 0]: 0.0000, k2[ 0]: 0.0000, k3[ 0]: 0.0000, kptwt[ 0]: 1.000 +Rbmax_x = 15.102261, Rbmax_y = 15.102261, Rbmax_z = 15.102261 +rlen_ex = 74088, nxp = 42, nyp = 42, nzp = 42 +time spent on qsort: 0.118 ms. +time spent on vectorized spline interp: 0.216 ms. +Z = 3,rb_x = 8.531130,rb_y = 8.531130,rb_z = 8.531130,error = 1.800E-09,Bint = -3.0000000018000 +Z = 3,rb_x = 5.245565,rb_y = 5.245565,rb_z = 5.245565,error = 7.114E-06,Bint = -3.0000071136240 +Z = 3,rb_x = 6.888348,rb_y = 6.888348,rb_z = 6.888348,error = 6.071E-07,Bint = -2.9999993928806 +Z = 3,rb_x = 6.066956,rb_y = 6.066956,rb_z = 6.066956,error = 1.221E-05,Bint = -2.9999877859906 +Z = 3,rb_x = 6.477652,rb_y = 6.477652,rb_z = 6.477652,error = 3.531E-06,Bint = -3.0000035314261 +dx = 0.510226, dy = 0.510226, dz = 0.510226, Ncube_x = 14, Ncube_y = 14, Ncube_z = 14 +ityp = 0, converged in 5 iters, err_cur = 6.07E-07, TOL = 1.00E-06, rb = {6.888348, 6.888348, 6.888348}, after proj to grid rb = {7.143165, 7.143165, 7.143165} +time for finding rb using bisection: 0.351 ms. +Start ground-state calculation. + +Computing nearest neighbor distance (5.371 Bohr) takes 0.001 ms + +WARNING: REFERENCE_CUFOFF (0.500000 Bohr) < MESH_SPACING (dx 0.510226 Bohr, dy 0.510226 Bohr, dz 0.510226 Bohr) in SCF#8 +Calculating electron density ... +Finding atoms that influence the local process domain ... + +Finding influencing atoms took 0.011 ms +Calculating pseudocharge density ... +the global sum of int_b = -12.0000005659352, sum_int_rho = 11.6710697374171 +PosCharge = 12.000000565935, NegCharge = -11.671069737417, scal_fac = 1.028183434417 +After scaling, int_rho = 12.0000005659352, PosCharge + NegCharge - NetCharge = -2.309e-14 +--Calculate Vref took 0.692 ms +--Calculate rho_guess took 3.458 ms + + integral of b = -12.0000005659352, + int{b} + Nelectron + NetCharge = -5.659e-07, + Esc = -12.4987751682162, + MPI_Allreduce took 0.003 ms + +Calculating b & b_ref took 9.001 ms +Finding atoms that has nonlocal influence on the local process domain ... +rank = 0, time for nonlocal influencing atoms: 0.019 ms + +Finding nonlocal influencing atoms in psi-domain took 0.028 ms +Calculate nonlocal projectors ... +rank = 0, Time for spherical harmonics: 0.026 ms + +Calculating nonlocal projectors in psi-domain took 0.091 ms +Finding atoms that has nonlocal influence on the local process domain ... +rank = 0, time for nonlocal influencing atoms: 0.019 ms + +Finding nonlocal influencing atoms in kptcomm_topo took 0.021 ms +Calculate nonlocal projectors ... +rank = 0, Time for spherical harmonics: 0.024 ms + +Calculating nonlocal projectors in kptcomm_topo took 0.072 ms +Initializing Kohn-Sham orbitals ... +Initializing electron density ... +Start SCF calculation ... +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000056593518, int_rho = 12.00000056593520, int_b + int_rho = 1.599e-14, checking this took 0.004 ms +2-norm of RHS = 37.5990386681388, which took 0.005 ms + +iter_count = 36, r_2norm = 2.632e-04, tol*||rhs|| = 3.760e-04 + +Anderson update took 0.472 ms, out of which F'*F took 0.144 ms; b-Ax took 0.958 ms, out of which Lap took 0.912 ms +Solving Poisson took 1.747 ms +rank = 0, XC calculation took 0.464 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.014 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.000 ms +rank = 0, Veff calculation and Bcast (non-blocking) took 0.040 ms +------------- +SCF iter 1 +------------- + +Time for setting up initial guess for Lanczos: 0.035 ms + +Start Lanczos algorithm ... +Wait for veff to be bcasted took 0.000 ms +rank = 0, One H*x took 0.105 ms + Lanczos iter 14, eigmin = -0.220325302, eigmax = 39.584545011, err_eigmin = 4.835e-05, err_eigmax = 8.714e-03, taking 1.045 ms. +rank = 0, Lanczos took 1.058 ms, eigmin = -0.220325301793, eigmax = 39.980390461328 + + Chebfilt 1, in Chebyshev filtering, lambda_cutoff = 0.493802, lowerbound = -0.320325, upperbound = 39.980390 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (12 columns, degree = 17): 5.909 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.036 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.051 ms +rank = 0, finding HY took 0.338 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 0.041 ms +Rank 0, Project_Hamiltonian used 0.461 ms +Total time for projection: 0.464 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.030 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.055 ms +rank = 0, Solve_Generalized_EigenProblem used 0.107 ms + first calculated eigval = -0.220443853709728 + last calculated eigval = 0.393853845059271 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22044385370973 +lambda[ 2] = 0.08043582422226 +lambda[ 3] = 0.08080224913331 +lambda[ 4] = 0.08106102617511 +lambda[ 5] = 0.12834340381133 +lambda[ 6] = 0.12837681669096 +lambda[ 7] = 0.12863926119364 +lambda[ 8] = 0.37964926848499 +lambda[ 9] = 0.38001466990445 +lambda[ 10] = 0.38021982390644 +lambda[ 11] = 0.39273047002146 +lambda[ 12] = 0.39385384505927 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.109 ms +rank = 0, subspace rotation using ScaLAPACK took 0.038 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.050 ms + +Total time for subspace rotation: 0.051 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.003 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.129114654907 calculate fermi energy took 0.007 ms +rank = 0, --- Calculate rho: sum over local bands took 0.009 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.000 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.002 ms +rank = 0, Calculating density and magnetization took 7.699 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.006 ms +rank = 0, Transfering density and magnetization took 0.007 ms +Etot = -9.049451477407 +Eband = 0.557498324962 +E1 = 3.024667073459 +E2 = 0.104613397406 +E3 = -4.329695373019 +Exc = -4.354307875004 +Esc = -12.498775168216 +Entropy = -0.003615808221 +dE = 0.000e+00, dEband = 6.298e-05 +rank = 0, Calculating/Estimating energy took 0.037 ms, Etot = -9.049451477, dEtot = 2.247e-04, dEband = 6.298e-05 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0793467618981, which took 0.005 ms + +iter_count = 30, r_2norm = 1.155e-05, tol*||rhs|| = 2.066e-05 + +Anderson update took 0.432 ms, out of which F'*F took 0.120 ms; b-Ax took 0.909 ms, out of which Lap took 0.872 ms +rank = 0, Mixing (+ precond) took 1.691 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000056593518, int_rho = 12.00000056593521, int_b + int_rho = 2.665e-14, checking this took 0.003 ms +2-norm of RHS = 37.5962215806780, which took 0.005 ms + +iter_count = 36, r_2norm = 1.544e-04, tol*||rhs|| = 3.760e-04 + +Anderson update took 0.377 ms, out of which F'*F took 0.123 ms; b-Ax took 0.773 ms, out of which Lap took 0.734 ms +Solving Poisson took 1.468 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.005 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.018 ms + +This SCF took 11.293 ms, scf error = 3.201e-02 +------------- +SCF iter 2 +------------- + + Chebfilt 2, in Chebyshev filtering, lambda_cutoff = 0.493854, lowerbound = -0.220444, upperbound = 39.980390 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (12 columns, degree = 17): 5.380 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.033 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.040 ms +rank = 0, finding HY took 0.408 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 0.041 ms +Rank 0, Project_Hamiltonian used 0.593 ms +Total time for projection: 0.596 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.023 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.004 ms +rank = 0, Solve_Generalized_EigenProblem used 0.034 ms + first calculated eigval = -0.220400471323620 + last calculated eigval = 0.393837162102672 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22040047132362 +lambda[ 2] = 0.08040653698376 +lambda[ 3] = 0.08082505140906 +lambda[ 4] = 0.08102407549069 +lambda[ 5] = 0.12795304698727 +lambda[ 6] = 0.12840222985015 +lambda[ 7] = 0.12915857252063 +lambda[ 8] = 0.37949770276484 +lambda[ 9] = 0.37958826353736 +lambda[ 10] = 0.38012168214685 +lambda[ 11] = 0.39303911581608 +lambda[ 12] = 0.39383716210267 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.036 ms +rank = 0, subspace rotation using ScaLAPACK took 0.038 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.045 ms + +Total time for subspace rotation: 0.046 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.129204179901 calculate fermi energy took 0.005 ms +rank = 0, --- Calculate rho: sum over local bands took 0.009 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.000 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.001 ms +rank = 0, Calculating density and magnetization took 6.161 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.005 ms +rank = 0, Transfering density and magnetization took 0.012 ms +Etot = -9.048793401651 +Eband = 0.557385357406 +E1 = 3.024736481268 +E2 = 0.104004962624 +E3 = -4.329490911398 +Exc = -4.354167856897 +Esc = -12.498775168216 +Entropy = -0.003458163986 +dE = 0.000e+00, dEband = 2.824e-05 +rank = 0, Calculating/Estimating energy took 0.033 ms, Etot = -9.048793402, dEtot = 1.645e-04, dEband = 2.824e-05 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0603247521457, which took 0.005 ms + +iter_count = 36, r_2norm = 2.968e-06, tol*||rhs|| = 1.570e-05 + +Anderson update took 0.450 ms, out of which F'*F took 0.144 ms; b-Ax took 1.060 ms, out of which Lap took 1.016 ms +rank = 0, Mixing (+ precond) took 1.942 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000056593518, int_rho = 12.00000056593521, int_b + int_rho = 3.020e-14, checking this took 0.003 ms +2-norm of RHS = 37.5959100895224, which took 0.005 ms + +iter_count = 30, r_2norm = 1.109e-04, tol*||rhs|| = 3.760e-04 + +Anderson update took 0.293 ms, out of which F'*F took 0.102 ms; b-Ax took 0.681 ms, out of which Lap took 0.650 ms +Solving Poisson took 1.192 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.006 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.020 ms + +This SCF took 9.752 ms, scf error = 4.975e-02 +------------- +SCF iter 3 +------------- + + Chebfilt 3, in Chebyshev filtering, lambda_cutoff = 0.493837, lowerbound = -0.220400, upperbound = 39.980390 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (12 columns, degree = 17): 5.384 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.035 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.043 ms +rank = 0, finding HY took 0.335 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 0.043 ms +Rank 0, Project_Hamiltonian used 0.479 ms +Total time for projection: 0.480 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.020 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.004 ms +rank = 0, Solve_Generalized_EigenProblem used 0.033 ms + first calculated eigval = -0.220400241565511 + last calculated eigval = 0.393818459482936 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22040024156551 +lambda[ 2] = 0.08040527563775 +lambda[ 3] = 0.08082475327096 +lambda[ 4] = 0.08102494701756 +lambda[ 5] = 0.12792335505027 +lambda[ 6] = 0.12846801937128 +lambda[ 7] = 0.12911917120712 +lambda[ 8] = 0.37946320427674 +lambda[ 9] = 0.37951138423984 +lambda[ 10] = 0.38011161747661 +lambda[ 11] = 0.39246263104682 +lambda[ 12] = 0.39381845948294 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.034 ms +rank = 0, subspace rotation using ScaLAPACK took 0.038 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.045 ms + +Total time for subspace rotation: 0.046 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.129203033735 calculate fermi energy took 0.005 ms +rank = 0, --- Calculate rho: sum over local bands took 0.041 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.000 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.002 ms +rank = 0, Calculating density and magnetization took 6.025 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.006 ms +rank = 0, Transfering density and magnetization took 0.022 ms +Etot = -9.048776480138 +Eband = 0.557396963644 +E1 = 3.024724863974 +E2 = 0.103972084363 +E3 = -4.329475351099 +Exc = -4.354159028353 +Esc = -12.498775168216 +Entropy = -0.003467377923 +dE = 0.000e+00, dEband = 2.902e-06 +rank = 0, Calculating/Estimating energy took 0.033 ms, Etot = -9.048776480, dEtot = 4.230e-06, dEband = 2.902e-06 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0164401224327, which took 0.005 ms + +iter_count = 36, r_2norm = 1.906e-06, tol*||rhs|| = 4.280e-06 + +Anderson update took 0.372 ms, out of which F'*F took 0.145 ms; b-Ax took 1.102 ms, out of which Lap took 1.051 ms +rank = 0, Mixing (+ precond) took 2.033 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000056593518, int_rho = 12.00000056593520, int_b + int_rho = 2.132e-14, checking this took 0.004 ms +2-norm of RHS = 37.5955717095333, which took 0.005 ms + +iter_count = 30, r_2norm = 1.459e-04, tol*||rhs|| = 3.760e-04 + +Anderson update took 0.296 ms, out of which F'*F took 0.102 ms; b-Ax took 0.682 ms, out of which Lap took 0.650 ms +Solving Poisson took 1.197 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.006 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.018 ms + +This SCF took 9.717 ms, scf error = 4.681e-02 +------------- +SCF iter 4 +------------- + + Chebfilt 4, in Chebyshev filtering, lambda_cutoff = 0.493818, lowerbound = -0.220400, upperbound = 39.980390 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (12 columns, degree = 17): 5.464 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.034 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.040 ms +rank = 0, finding HY took 0.363 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 0.041 ms +Rank 0, Project_Hamiltonian used 0.467 ms +Total time for projection: 0.468 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.056 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.006 ms +rank = 0, Solve_Generalized_EigenProblem used 0.079 ms + first calculated eigval = -0.220400758141122 + last calculated eigval = 0.393807570840336 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22040075814112 +lambda[ 2] = 0.08039994400065 +lambda[ 3] = 0.08082518392069 +lambda[ 4] = 0.08102682593686 +lambda[ 5] = 0.12843818160499 +lambda[ 6] = 0.12847817975442 +lambda[ 7] = 0.12859315369628 +lambda[ 8] = 0.37940742485801 +lambda[ 9] = 0.37946167399454 +lambda[ 10] = 0.38010672763914 +lambda[ 11] = 0.39274828913827 +lambda[ 12] = 0.39380757084034 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.080 ms +rank = 0, subspace rotation using ScaLAPACK took 0.038 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.046 ms + +Total time for subspace rotation: 0.047 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.129162439988 calculate fermi energy took 0.005 ms +rank = 0, --- Calculate rho: sum over local bands took 0.009 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.000 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.001 ms +rank = 0, Calculating density and magnetization took 6.128 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.005 ms +rank = 0, Transfering density and magnetization took 0.006 ms +Etot = -9.048597544385 +Eband = 0.557709063052 +E1 = 3.024723718140 +E2 = 0.103937961019 +E3 = -4.329452855967 +Exc = -4.354144804824 +Esc = -12.498775168216 +Entropy = -0.003625247485 +dE = 0.000e+00, dEband = 7.802e-05 +rank = 0, Calculating/Estimating energy took 0.068 ms, Etot = -9.048597544, dEtot = 4.473e-05, dEband = 7.802e-05 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0101169124830, which took 0.005 ms + +iter_count = 36, r_2norm = 4.999e-07, tol*||rhs|| = 2.634e-06 + +Anderson update took 0.356 ms, out of which F'*F took 0.159 ms; b-Ax took 0.962 ms, out of which Lap took 0.919 ms +rank = 0, Mixing (+ precond) took 1.761 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000056593518, int_rho = 12.00000056593520, int_b + int_rho = 2.309e-14, checking this took 0.004 ms +2-norm of RHS = 37.5954515450263, which took 0.005 ms + +iter_count = 18, r_2norm = 2.921e-04, tol*||rhs|| = 3.760e-04 + +Anderson update took 0.187 ms, out of which F'*F took 0.062 ms; b-Ax took 0.432 ms, out of which Lap took 0.413 ms +Solving Poisson took 0.767 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.005 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.017 ms + +This SCF took 9.149 ms, scf error = 2.465e-03 +------------- +SCF iter 5 +------------- + + Chebfilt 5, in Chebyshev filtering, lambda_cutoff = 0.493808, lowerbound = -0.220401, upperbound = 39.980390 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (12 columns, degree = 17): 5.739 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.033 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.040 ms +rank = 0, finding HY took 0.376 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 0.041 ms +Rank 0, Project_Hamiltonian used 0.544 ms +Total time for projection: 0.554 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.025 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.004 ms +rank = 0, Solve_Generalized_EigenProblem used 0.036 ms + first calculated eigval = -0.220400984163204 + last calculated eigval = 0.393755041160665 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22040098416320 +lambda[ 2] = 0.08040622525143 +lambda[ 3] = 0.08082311003685 +lambda[ 4] = 0.08102192166842 +lambda[ 5] = 0.12838399472927 +lambda[ 6] = 0.12852494031886 +lambda[ 7] = 0.12859997433679 +lambda[ 8] = 0.37936990664862 +lambda[ 9] = 0.37942282436452 +lambda[ 10] = 0.38010536551565 +lambda[ 11] = 0.39275116655854 +lambda[ 12] = 0.39375504116066 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.038 ms +rank = 0, subspace rotation using ScaLAPACK took 0.038 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.044 ms + +Total time for subspace rotation: 0.045 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.003 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.129162911794 calculate fermi energy took 0.006 ms +rank = 0, --- Calculate rho: sum over local bands took 0.009 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.000 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.001 ms +rank = 0, Calculating density and magnetization took 6.424 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.005 ms +rank = 0, Transfering density and magnetization took 0.006 ms +Etot = -9.048597762195 +Eband = 0.557701323891 +E1 = 3.024716316839 +E2 = 0.103923718915 +E3 = -4.329448468319 +Exc = -4.354142260659 +Esc = -12.498775168216 +Entropy = -0.003622723454 +dE = 0.000e+00, dEband = 1.935e-06 +rank = 0, Calculating/Estimating energy took 0.051 ms, Etot = -9.048597762, dEtot = 5.445e-08, dEband = 1.935e-06 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0062795945471, which took 0.005 ms + +iter_count = 36, r_2norm = 2.622e-07, tol*||rhs|| = 1.635e-06 + +Anderson update took 0.352 ms, out of which F'*F took 0.159 ms; b-Ax took 0.945 ms, out of which Lap took 0.885 ms +rank = 0, Mixing (+ precond) took 1.706 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000056593518, int_rho = 12.00000056593520, int_b + int_rho = 2.132e-14, checking this took 0.003 ms +2-norm of RHS = 37.5954103882576, which took 0.004 ms + +iter_count = 18, r_2norm = 2.293e-04, tol*||rhs|| = 3.760e-04 + +Anderson update took 0.206 ms, out of which F'*F took 0.063 ms; b-Ax took 0.425 ms, out of which Lap took 0.405 ms +Solving Poisson took 0.821 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.005 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.017 ms + +This SCF took 9.401 ms, scf error = 3.550e-03 +------------- +SCF iter 6 +------------- + + Chebfilt 6, in Chebyshev filtering, lambda_cutoff = 0.493755, lowerbound = -0.220401, upperbound = 39.980390 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (12 columns, degree = 17): 5.409 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.033 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.067 ms +rank = 0, finding HY took 0.394 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 0.041 ms +Rank 0, Project_Hamiltonian used 0.545 ms +Total time for projection: 0.548 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.076 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.004 ms +rank = 0, Solve_Generalized_EigenProblem used 0.089 ms + first calculated eigval = -0.220400929721435 + last calculated eigval = 0.393775558847280 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22040092972143 +lambda[ 2] = 0.08041020615478 +lambda[ 3] = 0.08082218910841 +lambda[ 4] = 0.08101908795478 +lambda[ 5] = 0.12842084888563 +lambda[ 6] = 0.12848749858509 +lambda[ 7] = 0.12860055220932 +lambda[ 8] = 0.37934291291602 +lambda[ 9] = 0.37939155536807 +lambda[ 10] = 0.38010485539832 +lambda[ 11] = 0.39275216115948 +lambda[ 12] = 0.39377555884728 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.090 ms +rank = 0, subspace rotation using ScaLAPACK took 0.038 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.045 ms + +Total time for subspace rotation: 0.046 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.129162444403 calculate fermi energy took 0.006 ms +rank = 0, --- Calculate rho: sum over local bands took 0.009 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.000 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.001 ms +rank = 0, Calculating density and magnetization took 6.166 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.006 ms +rank = 0, Transfering density and magnetization took 0.007 ms +Etot = -9.048596792370 +Eband = 0.557705300452 +E1 = 3.024711414517 +E2 = 0.103919934987 +E3 = -4.329448972787 +Exc = -4.354142956728 +Esc = -12.498775168216 +Entropy = -0.003624420195 +dE = 0.000e+00, dEband = 9.941e-07 +rank = 0, Calculating/Estimating energy took 0.088 ms, Etot = -9.048596792, dEtot = 2.425e-07, dEband = 9.941e-07 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0007081615866, which took 0.005 ms + +iter_count = 36, r_2norm = 6.144e-08, tol*||rhs|| = 1.844e-07 + +Anderson update took 0.411 ms, out of which F'*F took 0.178 ms; b-Ax took 1.120 ms, out of which Lap took 1.072 ms +rank = 0, Mixing (+ precond) took 1.936 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000056593518, int_rho = 12.00000056593520, int_b + int_rho = 2.132e-14, checking this took 0.004 ms +2-norm of RHS = 37.5953362660598, which took 0.005 ms + +iter_count = 12, r_2norm = 2.670e-04, tol*||rhs|| = 3.760e-04 + +Anderson update took 0.135 ms, out of which F'*F took 0.042 ms; b-Ax took 0.301 ms, out of which Lap took 0.270 ms +Solving Poisson took 0.566 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.005 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.014 ms + +This SCF took 9.173 ms, scf error = 9.653e-04 +The last 12 occupations of kpoints #1 are (Nelectron = 12): +lambda[ 1] = -0.22040092972143, occ[ 1] = 2.00000000000000 +lambda[ 2] = 0.08041020615478, occ[ 2] = 2.00000000000000 +lambda[ 3] = 0.08082218910841, occ[ 3] = 2.00000000000000 +lambda[ 4] = 0.08101908795478, occ[ 4] = 2.00000000000000 +lambda[ 5] = 0.12842084888563, occ[ 5] = 1.37161500953325 +lambda[ 6] = 0.12848749858509, occ[ 6] = 1.34099532764447 +lambda[ 7] = 0.12860055220932, occ[ 7] = 1.28739022875984 +lambda[ 8] = 0.37934291291602, occ[ 8] = 0.00000000000000 +lambda[ 9] = 0.37939155536807, occ[ 9] = 0.00000000000000 +lambda[ 10] = 0.38010485539832, occ[ 10] = 0.00000000000000 +lambda[ 11] = 0.39275216115948, occ[ 11] = 0.00000000000000 +lambda[ 12] = 0.39377555884728, occ[ 12] = 0.00000000000000 + +k = [0.000, 0.000, 0.000] +Occupation of state 11 (90%) = 0.000000000000000. +Occupation of state 12 (100%) = 0.000000000000000. +Start calculating local components of forces ... +time for sorting and interpolate pseudopotential: 0.356 ms, time for Allreduce/Reduce: 0.001 ms +Time for calculating local force components: 5.076 ms +Start Calculating nonlocal forces +force_nloc = + 0.00340404349119 -0.00246360552874 0.00087154230668 + -0.00257294962196 -0.00023238302645 -0.00172483822519 + -0.00393094820175 0.00373169610280 0.00058372971082 + 0.00247951146986 -0.00180683894206 -0.00175608412165 +force_loc = + -0.00174901074592 0.00107305266053 0.00010357942392 + 0.00256700247531 0.00004150715722 0.00085543242127 + 0.00205132119369 -0.00125300384048 -0.00055857380088 + -0.00222776574527 0.00090978398031 0.00133887703362 +Time for calculating nonlocal force components: 0.383 ms +forces_xc: + -0.00054810997523 0.00035432163878 -0.00022677507745 + 0.00007273868978 0.00006086956648 0.00027963861554 + 0.00061863508005 -0.00060857870386 0.00003452123881 + -0.00013068303143 0.00020669086582 0.00014097023995 +Time for calculating XC forces components: 13.675 ms + Cartesian force = + 0.00109847650046 -0.00103960921201 0.00076284171179 + 0.00005834527355 -0.00013338428533 -0.00057527212974 + -0.00126943819759 0.00186673557586 0.00007417220739 + 0.00011261642358 -0.00069374207852 -0.00026174178944 +Start calculating exchange-correlation components of stress ... +Start calculating NLCC exchange-correlation components of stress ... +time for sorting and interpolate pseudopotential: 0.777 ms, time for Allreduce/Reduce: 0.000 ms +NLCC XC contribution to stress (GPa): + 79.185404758936812 0.003570649075632 -0.000719199075667 + 0.003570649075632 79.287455954454771 0.001205707839485 + -0.000719199075667 0.001205707839485 79.227769954460967 + +XC contribution to stress (GPa): + 77.920887467310550 0.002922657220430 -0.000546594674640 + 0.002922657220430 78.012706161043099 0.001037963324860 + -0.000546594674640 0.001037963324860 77.959171102962870 +Time for calculating exchange-correlation stress components: 13.912 ms +Start calculating local components of stress ... +time for sorting and interpolate pseudopotential: 0.784 ms, time for Allreduce/Reduce: 0.002 ms + +Electrostatics contribution to stress (GPa): + 164.230102599243622 0.069092381862448 -0.038413865540490 + 0.069092381862448 165.629558206135187 0.027133897102407 + -0.038413865540490 0.027133897102407 164.703731383205849 +Time for calculating local stress components: 20.826 ms +Start calculating stress contributions from kinetic and nonlocal psp. + +Non-local contribution to stress (GPa): + -90.714161539356184 -0.014061944040076 -0.000599902659236 + -0.014061944040076 -91.368436354183387 -0.003202663058779 + -0.000599902659236 -0.003202663058779 -90.901106533745534 + +Kinetic contribution to stress (GPa): + -162.648346411273110 0.012187285234386 0.002042596577891 + 0.012187285234386 -159.536443797499402 0.000448543151744 + 0.002042596577891 0.000448543151744 -161.664021166766418 +Time for calculating nonlocal+kinetic stress components: 1.029 ms + +Electronic contribution to stress (GPa): + -11.211517884075114 0.070140380277189 -0.037517766296475 + 0.070140380277189 -7.262615784504503 0.025417740520233 + -0.037517766296475 0.025417740520233 -9.902225214343224 + + +CELL_TYP: 0 + +[k1_red,k2_red,k3_red] = 0.0000 0.0000 0.0000 +After symmetry reduction, Nkpts_sym = 1 +k1[ 0]: 0.0000, k2[ 0]: 0.0000, k3[ 0]: 0.0000, kptwt[ 0]: 1.000 +Rbmax_x = 15.102261, Rbmax_y = 15.102261, Rbmax_z = 15.102261 +rlen_ex = 74088, nxp = 42, nyp = 42, nzp = 42 +time spent on qsort: 0.123 ms. +time spent on vectorized spline interp: 0.258 ms. +Z = 3,rb_x = 8.531130,rb_y = 8.531130,rb_z = 8.531130,error = 1.800E-09,Bint = -3.0000000018000 +Z = 3,rb_x = 5.245565,rb_y = 5.245565,rb_z = 5.245565,error = 7.114E-06,Bint = -3.0000071136240 +Z = 3,rb_x = 6.888348,rb_y = 6.888348,rb_z = 6.888348,error = 6.071E-07,Bint = -2.9999993928806 +Z = 3,rb_x = 6.066956,rb_y = 6.066956,rb_z = 6.066956,error = 1.221E-05,Bint = -2.9999877859906 +Z = 3,rb_x = 6.477652,rb_y = 6.477652,rb_z = 6.477652,error = 3.531E-06,Bint = -3.0000035314261 +dx = 0.510226, dy = 0.510226, dz = 0.510226, Ncube_x = 14, Ncube_y = 14, Ncube_z = 14 +ityp = 0, converged in 5 iters, err_cur = 6.07E-07, TOL = 1.00E-06, rb = {6.888348, 6.888348, 6.888348}, after proj to grid rb = {7.143165, 7.143165, 7.143165} +time for finding rb using bisection: 0.357 ms. +Start ground-state calculation. + +Computing nearest neighbor distance (5.362 Bohr) takes 0.001 ms + +WARNING: REFERENCE_CUFOFF (0.500000 Bohr) < MESH_SPACING (dx 0.510226 Bohr, dy 0.510226 Bohr, dz 0.510226 Bohr) in SCF#9 +Calculating electron density ... +Finding atoms that influence the local process domain ... + +Finding influencing atoms took 0.005 ms +Calculating pseudocharge density ... +the global sum of int_b = -12.0000005624610, sum_int_rho = 11.6707798834548 +PosCharge = 12.000000562461, NegCharge = -11.670779883455, scal_fac = 1.028208969948 +After scaling, int_rho = 12.0000005624610, PosCharge + NegCharge - NetCharge = -4.974e-14 +--Calculate Vref took 0.778 ms +--Calculate rho_guess took 4.084 ms + + integral of b = -12.0000005624610, + int{b} + Nelectron + NetCharge = -5.625e-07, + Esc = -12.4987710104565, + MPI_Allreduce took 0.007 ms + +Calculating b & b_ref took 10.706 ms +Finding atoms that has nonlocal influence on the local process domain ... +rank = 0, time for nonlocal influencing atoms: 0.026 ms + +Finding nonlocal influencing atoms in psi-domain took 0.055 ms +Calculate nonlocal projectors ... +rank = 0, Time for spherical harmonics: 0.029 ms + +Calculating nonlocal projectors in psi-domain took 0.092 ms +Finding atoms that has nonlocal influence on the local process domain ... +rank = 0, time for nonlocal influencing atoms: 0.023 ms + +Finding nonlocal influencing atoms in kptcomm_topo took 0.032 ms +Calculate nonlocal projectors ... +rank = 0, Time for spherical harmonics: 0.026 ms + +Calculating nonlocal projectors in kptcomm_topo took 0.094 ms +Initializing Kohn-Sham orbitals ... +Initializing electron density ... +Start SCF calculation ... +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000056246097, int_rho = 12.00000056246098, int_b + int_rho = 8.882e-15, checking this took 0.005 ms +2-norm of RHS = 37.5954149172774, which took 0.006 ms + +iter_count = 36, r_2norm = 1.539e-04, tol*||rhs|| = 3.760e-04 + +Anderson update took 0.497 ms, out of which F'*F took 0.280 ms; b-Ax took 1.175 ms, out of which Lap took 1.124 ms +Solving Poisson took 2.176 ms +rank = 0, XC calculation took 0.500 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.021 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.000 ms +rank = 0, Veff calculation and Bcast (non-blocking) took 0.043 ms +------------- +SCF iter 1 +------------- + +Time for setting up initial guess for Lanczos: 0.040 ms + +Start Lanczos algorithm ... +Wait for veff to be bcasted took 0.000 ms +rank = 0, One H*x took 0.052 ms + Lanczos iter 14, eigmin = -0.220355633, eigmax = 39.584573004, err_eigmin = 4.836e-05, err_eigmax = 8.729e-03, taking 0.938 ms. +rank = 0, Lanczos took 0.948 ms, eigmin = -0.220355632954, eigmax = 39.980418733599 + + Chebfilt 1, in Chebyshev filtering, lambda_cutoff = 0.493776, lowerbound = -0.320356, upperbound = 39.980419 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (12 columns, degree = 17): 6.780 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.041 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.049 ms +rank = 0, finding HY took 0.456 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 0.068 ms +Rank 0, Project_Hamiltonian used 0.592 ms +Total time for projection: 0.594 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.036 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.015 ms +rank = 0, Solve_Generalized_EigenProblem used 0.063 ms + first calculated eigval = -0.220471548259603 + last calculated eigval = 0.393687616013948 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22047154825960 +lambda[ 2] = 0.08035315784920 +lambda[ 3] = 0.08091375501238 +lambda[ 4] = 0.08112802766421 +lambda[ 5] = 0.12829139251031 +lambda[ 6] = 0.12839670572246 +lambda[ 7] = 0.12861179873100 +lambda[ 8] = 0.37923834753590 +lambda[ 9] = 0.37994301764798 +lambda[ 10] = 0.38034399135325 +lambda[ 11] = 0.39268288768059 +lambda[ 12] = 0.39368761601395 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.065 ms +rank = 0, subspace rotation using ScaLAPACK took 0.044 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.070 ms + +Total time for subspace rotation: 0.071 ms +collect_all_lambda took: 0.002 ms +Calculate Efermi locally took: 0.003 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.129094880675 calculate fermi energy took 0.009 ms +rank = 0, --- Calculate rho: sum over local bands took 0.059 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.001 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.001 ms +rank = 0, Calculating density and magnetization took 8.646 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.007 ms +rank = 0, Transfering density and magnetization took 0.008 ms +Etot = -9.048832369970 +Eband = 0.557554940249 +E1 = 3.024802682648 +E2 = 0.104108707936 +E3 = -4.329441709590 +Exc = -4.354136264850 +Esc = -12.498771010457 +Entropy = -0.003615719215 +dE = 0.000e+00, dEband = 3.759e-05 +rank = 0, Calculating/Estimating energy took 0.039 ms, Etot = -9.048832370, dEtot = 5.889e-05, dEband = 3.759e-05 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0528588914267, which took 0.005 ms + +iter_count = 30, r_2norm = 8.949e-06, tol*||rhs|| = 1.376e-05 + +Anderson update took 0.383 ms, out of which F'*F took 0.130 ms; b-Ax took 0.911 ms, out of which Lap took 0.843 ms +rank = 0, Mixing (+ precond) took 1.634 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000056246097, int_rho = 12.00000056246103, int_b + int_rho = 5.507e-14, checking this took 0.004 ms +2-norm of RHS = 37.5924015866134, which took 0.005 ms + +iter_count = 30, r_2norm = 2.631e-04, tol*||rhs|| = 3.759e-04 + +Anderson update took 0.473 ms, out of which F'*F took 0.113 ms; b-Ax took 0.846 ms, out of which Lap took 0.810 ms +Solving Poisson took 1.677 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.008 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.020 ms + +This SCF took 12.455 ms, scf error = 2.140e-02 +------------- +SCF iter 2 +------------- + + Chebfilt 2, in Chebyshev filtering, lambda_cutoff = 0.493688, lowerbound = -0.220472, upperbound = 39.980419 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (12 columns, degree = 17): 5.622 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.033 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.069 ms +rank = 0, finding HY took 0.343 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 0.067 ms +Rank 0, Project_Hamiltonian used 0.505 ms +Total time for projection: 0.506 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.024 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.006 ms +rank = 0, Solve_Generalized_EigenProblem used 0.039 ms + first calculated eigval = -0.220411610855582 + last calculated eigval = 0.393612446410882 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22041161085558 +lambda[ 2] = 0.08039663401743 +lambda[ 3] = 0.08091650891733 +lambda[ 4] = 0.08114727829422 +lambda[ 5] = 0.12819128762020 +lambda[ 6] = 0.12843718837076 +lambda[ 7] = 0.12881801933715 +lambda[ 8] = 0.37924554460519 +lambda[ 9] = 0.37980397747867 +lambda[ 10] = 0.38028794316926 +lambda[ 11] = 0.39284764833935 +lambda[ 12] = 0.39361244641088 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.040 ms +rank = 0, subspace rotation using ScaLAPACK took 0.038 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.047 ms + +Total time for subspace rotation: 0.048 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.129152067728 calculate fermi energy took 0.011 ms +rank = 0, --- Calculate rho: sum over local bands took 0.009 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.000 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.001 ms +rank = 0, Calculating density and magnetization took 6.308 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.006 ms +rank = 0, Transfering density and magnetization took 0.014 ms +Etot = -9.048487716329 +Eband = 0.557932923170 +E1 = 3.024454146053 +E2 = 0.103781995096 +E3 = -4.329473914807 +Exc = -4.354214057505 +Esc = -12.498771010457 +Entropy = -0.003581637301 +dE = 0.000e+00, dEband = 9.450e-05 +rank = 0, Calculating/Estimating energy took 0.052 ms, Etot = -9.048487716, dEtot = 8.616e-05, dEband = 9.450e-05 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0391764528841, which took 0.005 ms + +iter_count = 36, r_2norm = 2.062e-06, tol*||rhs|| = 1.020e-05 + +Anderson update took 0.365 ms, out of which F'*F took 0.187 ms; b-Ax took 1.081 ms, out of which Lap took 0.993 ms +rank = 0, Mixing (+ precond) took 1.939 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000056246097, int_rho = 12.00000056246103, int_b + int_rho = 5.507e-14, checking this took 0.003 ms +2-norm of RHS = 37.5920262230104, which took 0.005 ms + +iter_count = 30, r_2norm = 9.360e-05, tol*||rhs|| = 3.759e-04 + +Anderson update took 0.391 ms, out of which F'*F took 0.102 ms; b-Ax took 0.686 ms, out of which Lap took 0.653 ms +Solving Poisson took 1.300 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.006 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.016 ms + +This SCF took 10.025 ms, scf error = 2.497e-02 +------------- +SCF iter 3 +------------- + + Chebfilt 3, in Chebyshev filtering, lambda_cutoff = 0.493612, lowerbound = -0.220412, upperbound = 39.980419 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (12 columns, degree = 17): 5.330 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.034 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.069 ms +rank = 0, finding HY took 0.359 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 0.041 ms +Rank 0, Project_Hamiltonian used 0.496 ms +Total time for projection: 0.497 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.020 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.004 ms +rank = 0, Solve_Generalized_EigenProblem used 0.030 ms + first calculated eigval = -0.220411483170761 + last calculated eigval = 0.393818113583490 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22041148317076 +lambda[ 2] = 0.08040488797433 +lambda[ 3] = 0.08091722867082 +lambda[ 4] = 0.08113771612658 +lambda[ 5] = 0.12795608808069 +lambda[ 6] = 0.12857641213296 +lambda[ 7] = 0.12891438223256 +lambda[ 8] = 0.37923965347231 +lambda[ 9] = 0.37979422712376 +lambda[ 10] = 0.38028927889779 +lambda[ 11] = 0.39250548160265 +lambda[ 12] = 0.39381811358349 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.032 ms +rank = 0, subspace rotation using ScaLAPACK took 0.039 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.060 ms + +Total time for subspace rotation: 0.061 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.129169650406 calculate fermi energy took 0.005 ms +rank = 0, --- Calculate rho: sum over local bands took 0.009 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.000 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.001 ms +rank = 0, Calculating density and magnetization took 6.003 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.005 ms +rank = 0, Transfering density and magnetization took 0.013 ms +Etot = -9.048559203542 +Eband = 0.557815333534 +E1 = 3.024423808960 +E2 = 0.103756358816 +E3 = -4.329478068527 +Exc = -4.354223910018 +Esc = -12.498771010457 +Entropy = -0.003525135273 +dE = 0.000e+00, dEband = 2.940e-05 +rank = 0, Calculating/Estimating energy took 0.044 ms, Etot = -9.048559204, dEtot = 1.787e-05, dEband = 2.940e-05 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0124668545429, which took 0.005 ms + +iter_count = 36, r_2norm = 1.367e-06, tol*||rhs|| = 3.246e-06 + +Anderson update took 0.403 ms, out of which F'*F took 0.179 ms; b-Ax took 1.133 ms, out of which Lap took 1.089 ms +rank = 0, Mixing (+ precond) took 2.039 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000056246097, int_rho = 12.00000056246101, int_b + int_rho = 3.553e-14, checking this took 0.003 ms +2-norm of RHS = 37.5911783242634, which took 0.004 ms + +iter_count = 30, r_2norm = 9.293e-05, tol*||rhs|| = 3.759e-04 + +Anderson update took 0.296 ms, out of which F'*F took 0.102 ms; b-Ax took 0.664 ms, out of which Lap took 0.632 ms +Solving Poisson took 1.196 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.005 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.030 ms + +This SCF took 9.688 ms, scf error = 3.742e-02 +------------- +SCF iter 4 +------------- + + Chebfilt 4, in Chebyshev filtering, lambda_cutoff = 0.493818, lowerbound = -0.220411, upperbound = 39.980419 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (12 columns, degree = 17): 5.422 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.034 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.040 ms +rank = 0, finding HY took 0.391 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 0.120 ms +Rank 0, Project_Hamiltonian used 0.571 ms +Total time for projection: 0.572 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.023 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.004 ms +rank = 0, Solve_Generalized_EigenProblem used 0.034 ms + first calculated eigval = -0.220412719881960 + last calculated eigval = 0.393673823382212 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22041271988196 +lambda[ 2] = 0.08040973211702 +lambda[ 3] = 0.08091911012835 +lambda[ 4] = 0.08112682077140 +lambda[ 5] = 0.12838129051979 +lambda[ 6] = 0.12845168247064 +lambda[ 7] = 0.12861224055309 +lambda[ 8] = 0.37923447530536 +lambda[ 9] = 0.37977989792048 +lambda[ 10] = 0.38028201497857 +lambda[ 11] = 0.39273487443038 +lambda[ 12] = 0.39367382338221 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.036 ms +rank = 0, subspace rotation using ScaLAPACK took 0.038 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.045 ms + +Total time for subspace rotation: 0.046 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.129141872505 calculate fermi energy took 0.005 ms +rank = 0, --- Calculate rho: sum over local bands took 0.009 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.000 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.001 ms +rank = 0, Calculating density and magnetization took 6.122 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.006 ms +rank = 0, Transfering density and magnetization took 0.007 ms +Etot = -9.048442998742 +Eband = 0.557999721791 +E1 = 3.024378726568 +E2 = 0.103667323108 +E3 = -4.329457826417 +Exc = -4.354219249066 +Esc = -12.498771010457 +Entropy = -0.003621690887 +dE = 0.000e+00, dEband = 4.610e-05 +rank = 0, Calculating/Estimating energy took 0.034 ms, Etot = -9.048442999, dEtot = 2.905e-05, dEband = 4.610e-05 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0080720441735, which took 0.005 ms + +iter_count = 36, r_2norm = 3.882e-07, tol*||rhs|| = 2.101e-06 + +Anderson update took 0.392 ms, out of which F'*F took 0.142 ms; b-Ax took 0.998 ms, out of which Lap took 0.954 ms +rank = 0, Mixing (+ precond) took 1.945 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000056246097, int_rho = 12.00000056246102, int_b + int_rho = 4.974e-14, checking this took 0.003 ms +2-norm of RHS = 37.5910643448574, which took 0.004 ms + +iter_count = 18, r_2norm = 2.836e-04, tol*||rhs|| = 3.759e-04 + +Anderson update took 0.199 ms, out of which F'*F took 0.062 ms; b-Ax took 0.436 ms, out of which Lap took 0.415 ms +Solving Poisson took 0.785 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.005 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.015 ms + +This SCF took 9.268 ms, scf error = 2.527e-03 +------------- +SCF iter 5 +------------- + + Chebfilt 5, in Chebyshev filtering, lambda_cutoff = 0.493674, lowerbound = -0.220413, upperbound = 39.980419 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (12 columns, degree = 17): 5.462 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.035 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.054 ms +rank = 0, finding HY took 0.380 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 0.072 ms +Rank 0, Project_Hamiltonian used 0.545 ms +Total time for projection: 0.546 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.019 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.004 ms +rank = 0, Solve_Generalized_EigenProblem used 0.029 ms + first calculated eigval = -0.220412730126200 + last calculated eigval = 0.393646241349267 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22041273012620 +lambda[ 2] = 0.08040954322622 +lambda[ 3] = 0.08091791013135 +lambda[ 4] = 0.08112830328487 +lambda[ 5] = 0.12836441683382 +lambda[ 6] = 0.12846518922838 +lambda[ 7] = 0.12861563593325 +lambda[ 8] = 0.37922677137142 +lambda[ 9] = 0.37977833035704 +lambda[ 10] = 0.38028308413782 +lambda[ 11] = 0.39270317407436 +lambda[ 12] = 0.39364624134927 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.030 ms +rank = 0, subspace rotation using ScaLAPACK took 0.038 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.049 ms + +Total time for subspace rotation: 0.050 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.129142120712 calculate fermi energy took 0.006 ms +rank = 0, --- Calculate rho: sum over local bands took 0.009 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.000 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.001 ms +rank = 0, Calculating density and magnetization took 6.192 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.006 ms +rank = 0, Transfering density and magnetization took 0.014 ms +Etot = -9.048444066325 +Eband = 0.557998120578 +E1 = 3.024368627536 +E2 = 0.103656127106 +E3 = -4.329459331485 +Exc = -4.354222213529 +Esc = -12.498771010457 +Entropy = -0.003620794833 +dE = 0.000e+00, dEband = 4.003e-07 +rank = 0, Calculating/Estimating energy took 0.028 ms, Etot = -9.048444066, dEtot = 2.669e-07, dEband = 4.003e-07 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0028136813533, which took 0.005 ms + +iter_count = 36, r_2norm = 1.484e-07, tol*||rhs|| = 7.325e-07 + +Anderson update took 0.607 ms, out of which F'*F took 0.142 ms; b-Ax took 0.976 ms, out of which Lap took 0.932 ms +rank = 0, Mixing (+ precond) took 2.054 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000056246097, int_rho = 12.00000056246102, int_b + int_rho = 4.619e-14, checking this took 0.004 ms +2-norm of RHS = 37.5909014267876, which took 0.005 ms + +iter_count = 18, r_2norm = 2.393e-04, tol*||rhs|| = 3.759e-04 + +Anderson update took 0.192 ms, out of which F'*F took 0.062 ms; b-Ax took 0.418 ms, out of which Lap took 0.397 ms +Solving Poisson took 0.780 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.005 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.017 ms + +This SCF took 9.459 ms, scf error = 3.692e-03 +------------- +SCF iter 6 +------------- + + Chebfilt 6, in Chebyshev filtering, lambda_cutoff = 0.493646, lowerbound = -0.220413, upperbound = 39.980419 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (12 columns, degree = 17): 5.409 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.033 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.035 ms +rank = 0, finding HY took 0.386 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 0.041 ms +Rank 0, Project_Hamiltonian used 0.524 ms +Total time for projection: 0.525 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.017 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.003 ms +rank = 0, Solve_Generalized_EigenProblem used 0.027 ms + first calculated eigval = -0.220412738523283 + last calculated eigval = 0.393653663142936 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22041273852328 +lambda[ 2] = 0.08040935028128 +lambda[ 3] = 0.08091653527762 +lambda[ 4] = 0.08113021764514 +lambda[ 5] = 0.12838092304158 +lambda[ 6] = 0.12845988964248 +lambda[ 7] = 0.12860457882517 +lambda[ 8] = 0.37922098056425 +lambda[ 9] = 0.37977721976556 +lambda[ 10] = 0.38028469646763 +lambda[ 11] = 0.39271856621141 +lambda[ 12] = 0.39365366314294 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.028 ms +rank = 0, subspace rotation using ScaLAPACK took 0.038 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.045 ms + +Total time for subspace rotation: 0.046 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.129141805307 calculate fermi energy took 0.005 ms +rank = 0, --- Calculate rho: sum over local bands took 0.009 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.000 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.001 ms +rank = 0, Calculating density and magnetization took 6.101 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.005 ms +rank = 0, Transfering density and magnetization took 0.011 ms +Etot = -9.048443042885 +Eband = 0.558001902129 +E1 = 3.024354495822 +E2 = 0.103641383755 +E3 = -4.329461984698 +Exc = -4.354226786169 +Esc = -12.498771010457 +Entropy = -0.003622245154 +dE = 0.000e+00, dEband = 9.454e-07 +rank = 0, Calculating/Estimating energy took 0.049 ms, Etot = -9.048443043, dEtot = 2.559e-07, dEband = 9.454e-07 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0004613472321, which took 0.005 ms + +iter_count = 36, r_2norm = 4.219e-08, tol*||rhs|| = 1.201e-07 + +Anderson update took 0.498 ms, out of which F'*F took 0.145 ms; b-Ax took 0.985 ms, out of which Lap took 0.939 ms +rank = 0, Mixing (+ precond) took 1.916 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000056246097, int_rho = 12.00000056246103, int_b + int_rho = 5.151e-14, checking this took 0.004 ms +2-norm of RHS = 37.5908165862908, which took 0.005 ms + +iter_count = 12, r_2norm = 1.723e-04, tol*||rhs|| = 3.759e-04 + +Anderson update took 0.148 ms, out of which F'*F took 0.042 ms; b-Ax took 0.300 ms, out of which Lap took 0.286 ms +Solving Poisson took 0.559 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.005 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.019 ms + +This SCF took 9.035 ms, scf error = 1.603e-04 +The last 12 occupations of kpoints #1 are (Nelectron = 12): +lambda[ 1] = -0.22041273852328, occ[ 1] = 2.00000000000000 +lambda[ 2] = 0.08040935028128, occ[ 2] = 2.00000000000000 +lambda[ 3] = 0.08091653527762, occ[ 3] = 2.00000000000000 +lambda[ 4] = 0.08113021764514, occ[ 4] = 2.00000000000000 +lambda[ 5] = 0.12838092304158, occ[ 5] = 1.38033053550663 +lambda[ 6] = 0.12845988964248, occ[ 6] = 1.34423290881204 +lambda[ 7] = 0.12860457882517, occ[ 7] = 1.27543711814397 +lambda[ 8] = 0.37922098056425, occ[ 8] = 0.00000000000000 +lambda[ 9] = 0.37977721976556, occ[ 9] = 0.00000000000000 +lambda[ 10] = 0.38028469646763, occ[ 10] = 0.00000000000000 +lambda[ 11] = 0.39271856621141, occ[ 11] = 0.00000000000000 +lambda[ 12] = 0.39365366314294, occ[ 12] = 0.00000000000000 + +k = [0.000, 0.000, 0.000] +Occupation of state 11 (90%) = 0.000000000000000. +Occupation of state 12 (100%) = 0.000000000000000. +Start calculating local components of forces ... +time for sorting and interpolate pseudopotential: 0.426 ms, time for Allreduce/Reduce: 0.000 ms +Time for calculating local force components: 5.213 ms +Start Calculating nonlocal forces +force_nloc = + 0.00365310189848 -0.00313448498868 -0.00068412755177 + -0.00266035592490 0.00123869628254 -0.00057365574699 + -0.00404976505760 0.00137522567205 0.00164922405420 + 0.00243103020664 0.00005398075678 -0.00227703308542 +force_loc = + -0.00192089056377 0.00131650426685 0.00084065137328 + 0.00265287597694 -0.00064350513871 0.00032380219293 + 0.00214755712275 -0.00031381108877 -0.00104224029385 + -0.00225498552426 0.00002497187485 0.00150080575125 +Time for calculating nonlocal force components: 0.393 ms +forces_xc: + -0.00057317017093 0.00045517706382 0.00000173907410 + 0.00008955422721 -0.00011774154665 0.00014345999144 + 0.00062266326056 -0.00023648962827 -0.00010479745030 + -0.00012768368678 -0.00001284711400 0.00022673125367 +Time for calculating XC forces components: 13.570 ms + Cartesian force = + 0.00115655822269 -0.00136422276096 0.00015712300497 + 0.00007959133817 0.00047603049423 -0.00010753345325 + -0.00128202761537 0.00082350585205 0.00050104641941 + 0.00004587805451 0.00006468641468 -0.00055063597114 +Start calculating exchange-correlation components of stress ... +Start calculating NLCC exchange-correlation components of stress ... +time for sorting and interpolate pseudopotential: 0.773 ms, time for Allreduce/Reduce: 0.000 ms +NLCC XC contribution to stress (GPa): + 79.177137626478896 0.002861960631364 -0.001772948901935 + 0.002861960631364 79.305541915227934 0.000850407351066 + -0.001772948901935 0.000850407351066 79.226771494438779 + +XC contribution to stress (GPa): + 77.909350349332257 0.002342920056251 -0.001583635407310 + 0.002342920056251 78.025121888567824 0.000737862841082 + -0.001583635407310 0.000737862841082 77.954561466942252 +Time for calculating exchange-correlation stress components: 14.074 ms +Start calculating local components of stress ... +time for sorting and interpolate pseudopotential: 0.763 ms, time for Allreduce/Reduce: 0.001 ms + +Electrostatics contribution to stress (GPa): + 164.075562350244326 0.055013110339579 -0.025556820669248 + 0.055013110339579 165.827060345307672 0.018773064396084 + -0.025556820669248 0.018773064396084 164.620708006774294 +Time for calculating local stress components: 19.378 ms +Start calculating stress contributions from kinetic and nonlocal psp. + +Non-local contribution to stress (GPa): + -90.673432276841311 -0.010862732038607 0.006053655972301 + -0.010862732038607 -91.462394641715193 -0.001499040719354 + 0.006053655972301 -0.001499040719354 -90.859073086877444 + +Kinetic contribution to stress (GPa): + -162.942288113174214 0.009368826500315 0.005081854651096 + 0.009368826500315 -159.071935503422793 0.000277536357529 + 0.005081854651096 0.000277536357529 -161.826417904910784 +Time for calculating nonlocal+kinetic stress components: 0.960 ms + +Electronic contribution to stress (GPa): + -11.630807690438957 0.055862124857538 -0.016004945453163 + 0.055862124857538 -6.682147911262488 0.018289422875341 + -0.016004945453163 0.018289422875341 -10.110221518071681 + + +CELL_TYP: 0 + +[k1_red,k2_red,k3_red] = 0.0000 0.0000 0.0000 +After symmetry reduction, Nkpts_sym = 1 +k1[ 0]: 0.0000, k2[ 0]: 0.0000, k3[ 0]: 0.0000, kptwt[ 0]: 1.000 +Rbmax_x = 15.102261, Rbmax_y = 15.102261, Rbmax_z = 15.102261 +rlen_ex = 74088, nxp = 42, nyp = 42, nzp = 42 +time spent on qsort: 0.115 ms. +time spent on vectorized spline interp: 0.262 ms. +Z = 3,rb_x = 8.531130,rb_y = 8.531130,rb_z = 8.531130,error = 1.800E-09,Bint = -3.0000000018000 +Z = 3,rb_x = 5.245565,rb_y = 5.245565,rb_z = 5.245565,error = 7.114E-06,Bint = -3.0000071136240 +Z = 3,rb_x = 6.888348,rb_y = 6.888348,rb_z = 6.888348,error = 6.071E-07,Bint = -2.9999993928806 +Z = 3,rb_x = 6.066956,rb_y = 6.066956,rb_z = 6.066956,error = 1.221E-05,Bint = -2.9999877859906 +Z = 3,rb_x = 6.477652,rb_y = 6.477652,rb_z = 6.477652,error = 3.531E-06,Bint = -3.0000035314261 +dx = 0.510226, dy = 0.510226, dz = 0.510226, Ncube_x = 14, Ncube_y = 14, Ncube_z = 14 +ityp = 0, converged in 5 iters, err_cur = 6.07E-07, TOL = 1.00E-06, rb = {6.888348, 6.888348, 6.888348}, after proj to grid rb = {7.143165, 7.143165, 7.143165} +time for finding rb using bisection: 0.483 ms. +Start ground-state calculation. + +Computing nearest neighbor distance (5.361 Bohr) takes 0.001 ms + +WARNING: REFERENCE_CUFOFF (0.500000 Bohr) < MESH_SPACING (dx 0.510226 Bohr, dy 0.510226 Bohr, dz 0.510226 Bohr) in SCF#10 +Calculating electron density ... +Finding atoms that influence the local process domain ... + +Finding influencing atoms took 0.006 ms +Calculating pseudocharge density ... +the global sum of int_b = -12.0000005621138, sum_int_rho = 11.6709307244943 +PosCharge = 12.000000562114, NegCharge = -11.670930724494, scal_fac = 1.028195680823 +After scaling, int_rho = 12.0000005621138, PosCharge + NegCharge - NetCharge = -7.105e-15 +--Calculate Vref took 0.772 ms +--Calculate rho_guess took 4.098 ms + + integral of b = -12.0000005621138, + int{b} + Nelectron + NetCharge = -5.621e-07, + Esc = -12.4987695659219, + MPI_Allreduce took 0.003 ms + +Calculating b & b_ref took 10.367 ms +Finding atoms that has nonlocal influence on the local process domain ... +rank = 0, time for nonlocal influencing atoms: 0.022 ms + +Finding nonlocal influencing atoms in psi-domain took 0.025 ms +Calculate nonlocal projectors ... +rank = 0, Time for spherical harmonics: 0.027 ms + +Calculating nonlocal projectors in psi-domain took 0.081 ms +Finding atoms that has nonlocal influence on the local process domain ... +rank = 0, time for nonlocal influencing atoms: 0.017 ms + +Finding nonlocal influencing atoms in kptcomm_topo took 0.018 ms +Calculate nonlocal projectors ... +rank = 0, Time for spherical harmonics: 0.023 ms + +Calculating nonlocal projectors in kptcomm_topo took 0.071 ms +Initializing Kohn-Sham orbitals ... +Initializing electron density ... +Start SCF calculation ... +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000056211375, int_rho = 12.00000056211374, int_b + int_rho = -1.776e-14, checking this took 0.006 ms +2-norm of RHS = 37.5907387166665, which took 0.006 ms + +iter_count = 30, r_2norm = 2.268e-04, tol*||rhs|| = 3.759e-04 + +Anderson update took 0.506 ms, out of which F'*F took 0.214 ms; b-Ax took 1.096 ms, out of which Lap took 1.020 ms +Solving Poisson took 1.918 ms +rank = 0, XC calculation took 0.528 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.014 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.000 ms +rank = 0, Veff calculation and Bcast (non-blocking) took 0.024 ms +------------- +SCF iter 1 +------------- + +Time for setting up initial guess for Lanczos: 0.040 ms + +Start Lanczos algorithm ... +Wait for veff to be bcasted took 0.000 ms +rank = 0, One H*x took 0.118 ms + Lanczos iter 14, eigmin = -0.220308048, eigmax = 39.585074216, err_eigmin = 4.794e-05, err_eigmax = 8.716e-03, taking 1.132 ms. +rank = 0, Lanczos took 1.146 ms, eigmin = -0.220308048405, eigmax = 39.980924958007 + + Chebfilt 1, in Chebyshev filtering, lambda_cutoff = 0.493654, lowerbound = -0.320308, upperbound = 39.980925 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (12 columns, degree = 17): 6.191 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.038 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.046 ms +rank = 0, finding HY took 0.405 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 0.044 ms +Rank 0, Project_Hamiltonian used 0.526 ms +Total time for projection: 0.529 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.063 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.012 ms +rank = 0, Solve_Generalized_EigenProblem used 0.090 ms + first calculated eigval = -0.220421169956334 + last calculated eigval = 0.393627878393508 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22042116995633 +lambda[ 2] = 0.08041680376061 +lambda[ 3] = 0.08093750708614 +lambda[ 4] = 0.08116291884177 +lambda[ 5] = 0.12836015972403 +lambda[ 6] = 0.12843725806305 +lambda[ 7] = 0.12861437560008 +lambda[ 8] = 0.37911779226665 +lambda[ 9] = 0.38002974162821 +lambda[ 10] = 0.38036941776615 +lambda[ 11] = 0.39268725714303 +lambda[ 12] = 0.39362787839351 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.091 ms +rank = 0, subspace rotation using ScaLAPACK took 0.041 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.049 ms + +Total time for subspace rotation: 0.111 ms +collect_all_lambda took: 0.002 ms +Calculate Efermi locally took: 0.003 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.129131072331 calculate fermi energy took 0.075 ms +rank = 0, --- Calculate rho: sum over local bands took 0.010 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.001 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.003 ms +rank = 0, Calculating density and magnetization took 8.259 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.006 ms +rank = 0, Transfering density and magnetization took 0.012 ms +Etot = -9.048399682634 +Eband = 0.558058583865 +E1 = 3.024339836660 +E2 = 0.103642946754 +E3 = -4.329460568469 +Exc = -4.354225876831 +Esc = -12.498769565922 +Entropy = -0.003620282121 +dE = 0.000e+00, dEband = 1.417e-05 +rank = 0, Calculating/Estimating energy took 0.040 ms, Etot = -9.048399683, dEtot = 1.084e-05, dEband = 1.417e-05 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0131803940754, which took 0.005 ms + +iter_count = 30, r_2norm = 2.358e-06, tol*||rhs|| = 3.431e-06 + +Anderson update took 0.340 ms, out of which F'*F took 0.148 ms; b-Ax took 0.903 ms, out of which Lap took 0.864 ms +rank = 0, Mixing (+ precond) took 1.556 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000056211375, int_rho = 12.00000056211374, int_b + int_rho = -1.066e-14, checking this took 0.004 ms +2-norm of RHS = 37.5897316644782, which took 0.005 ms + +iter_count = 30, r_2norm = 6.697e-05, tol*||rhs|| = 3.759e-04 + +Anderson update took 0.376 ms, out of which F'*F took 0.114 ms; b-Ax took 0.782 ms, out of which Lap took 0.747 ms +Solving Poisson took 1.413 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.006 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.020 ms + +This SCF took 11.866 ms, scf error = 3.987e-03 +------------- +SCF iter 2 +------------- + + Chebfilt 2, in Chebyshev filtering, lambda_cutoff = 0.493628, lowerbound = -0.220421, upperbound = 39.980925 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (12 columns, degree = 17): 5.563 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.035 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.038 ms +rank = 0, finding HY took 0.332 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 0.124 ms +Rank 0, Project_Hamiltonian used 0.534 ms +Total time for projection: 0.535 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.022 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.005 ms +rank = 0, Solve_Generalized_EigenProblem used 0.041 ms + first calculated eigval = -0.220416047509337 + last calculated eigval = 0.393584368443127 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22041604750934 +lambda[ 2] = 0.08042091465732 +lambda[ 3] = 0.08093176511528 +lambda[ 4] = 0.08116813924515 +lambda[ 5] = 0.12830186561127 +lambda[ 6] = 0.12851832698925 +lambda[ 7] = 0.12860565572722 +lambda[ 8] = 0.37913702610808 +lambda[ 9] = 0.37997788933310 +lambda[ 10] = 0.38035331981353 +lambda[ 11] = 0.39269202354987 +lambda[ 12] = 0.39358436844313 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.043 ms +rank = 0, subspace rotation using ScaLAPACK took 0.038 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.044 ms + +Total time for subspace rotation: 0.044 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.129136723027 calculate fermi energy took 0.005 ms +rank = 0, --- Calculate rho: sum over local bands took 0.009 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.000 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.002 ms +rank = 0, Calculating density and magnetization took 6.316 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.005 ms +rank = 0, Transfering density and magnetization took 0.006 ms +Etot = -9.048390250695 +Eband = 0.558088155805 +E1 = 3.024258840863 +E2 = 0.103568479990 +E3 = -4.329471459749 +Exc = -4.354253605920 +Esc = -12.498769565922 +Entropy = -0.003617055280 +dE = 0.000e+00, dEband = 7.393e-06 +rank = 0, Calculating/Estimating energy took 0.033 ms, Etot = -9.048390251, dEtot = 2.358e-06, dEband = 7.393e-06 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0095398967526, which took 0.005 ms + +iter_count = 36, r_2norm = 5.352e-07, tol*||rhs|| = 2.484e-06 + +Anderson update took 0.377 ms, out of which F'*F took 0.144 ms; b-Ax took 1.007 ms, out of which Lap took 0.963 ms +rank = 0, Mixing (+ precond) took 1.818 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000056211375, int_rho = 12.00000056211377, int_b + int_rho = 1.599e-14, checking this took 0.003 ms +2-norm of RHS = 37.5897055946911, which took 0.004 ms + +iter_count = 24, r_2norm = 1.071e-04, tol*||rhs|| = 3.759e-04 + +Anderson update took 0.330 ms, out of which F'*F took 0.084 ms; b-Ax took 0.601 ms, out of which Lap took 0.573 ms +Solving Poisson took 1.125 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.006 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.015 ms + +This SCF took 9.641 ms, scf error = 6.982e-03 +------------- +SCF iter 3 +------------- + + Chebfilt 3, in Chebyshev filtering, lambda_cutoff = 0.493584, lowerbound = -0.220416, upperbound = 39.980925 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (12 columns, degree = 17): 5.559 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.033 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.040 ms +rank = 0, finding HY took 0.363 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 0.041 ms +Rank 0, Project_Hamiltonian used 0.469 ms +Total time for projection: 0.470 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.086 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.003 ms +rank = 0, Solve_Generalized_EigenProblem used 0.099 ms + first calculated eigval = -0.220415886334129 + last calculated eigval = 0.393653398347864 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22041588633413 +lambda[ 2] = 0.08042241522320 +lambda[ 3] = 0.08093207670330 +lambda[ 4] = 0.08116671617104 +lambda[ 5] = 0.12835249714147 +lambda[ 6] = 0.12846894300507 +lambda[ 7] = 0.12860502760161 +lambda[ 8] = 0.37913655250825 +lambda[ 9] = 0.37997589941239 +lambda[ 10] = 0.38035270377740 +lambda[ 11] = 0.39268321974149 +lambda[ 12] = 0.39365339834786 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.101 ms +rank = 0, subspace rotation using ScaLAPACK took 0.038 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.047 ms + +Total time for subspace rotation: 0.048 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.129135871228 calculate fermi energy took 0.006 ms +rank = 0, --- Calculate rho: sum over local bands took 0.009 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.000 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.003 ms +rank = 0, Calculating density and magnetization took 6.293 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.006 ms +rank = 0, Transfering density and magnetization took 0.023 ms +Etot = -9.048389201821 +Eband = 0.558097724803 +E1 = 3.024254654156 +E2 = 0.103568764211 +E3 = -4.329474246318 +Exc = -4.354256672700 +Esc = -12.498769565922 +Entropy = -0.003620824265 +dE = 0.000e+00, dEband = 2.392e-06 +rank = 0, Calculating/Estimating energy took 0.045 ms, Etot = -9.048389202, dEtot = 2.622e-07, dEband = 2.392e-06 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0027487202435, which took 0.005 ms + +iter_count = 36, r_2norm = 2.029e-07, tol*||rhs|| = 7.156e-07 + +Anderson update took 0.357 ms, out of which F'*F took 0.141 ms; b-Ax took 0.961 ms, out of which Lap took 0.918 ms +rank = 0, Mixing (+ precond) took 1.761 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000056211375, int_rho = 12.00000056211376, int_b + int_rho = 5.329e-15, checking this took 0.004 ms +2-norm of RHS = 37.5894232647689, which took 0.005 ms + +iter_count = 18, r_2norm = 2.026e-04, tol*||rhs|| = 3.759e-04 + +Anderson update took 0.247 ms, out of which F'*F took 0.063 ms; b-Ax took 0.478 ms, out of which Lap took 0.458 ms +Solving Poisson took 0.888 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.005 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.018 ms + +This SCF took 9.474 ms, scf error = 5.306e-03 +------------- +SCF iter 4 +------------- + + Chebfilt 4, in Chebyshev filtering, lambda_cutoff = 0.493653, lowerbound = -0.220416, upperbound = 39.980925 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (12 columns, degree = 17): 5.592 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.034 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.042 ms +rank = 0, finding HY took 0.341 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 0.041 ms +Rank 0, Project_Hamiltonian used 0.451 ms +Total time for projection: 0.451 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.020 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.004 ms +rank = 0, Solve_Generalized_EigenProblem used 0.030 ms + first calculated eigval = -0.220416083426323 + last calculated eigval = 0.393610031921852 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22041608342632 +lambda[ 2] = 0.08042464558014 +lambda[ 3] = 0.08093254193196 +lambda[ 4] = 0.08116312410462 +lambda[ 5] = 0.12836901810116 +lambda[ 6] = 0.12844819974336 +lambda[ 7] = 0.12860944259388 +lambda[ 8] = 0.37913761588094 +lambda[ 9] = 0.37997046156570 +lambda[ 10] = 0.38035019962923 +lambda[ 11] = 0.39268704133297 +lambda[ 12] = 0.39361003192185 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.032 ms +rank = 0, subspace rotation using ScaLAPACK took 0.038 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.046 ms + +Total time for subspace rotation: 0.047 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.129135805313 calculate fermi energy took 0.005 ms +rank = 0, --- Calculate rho: sum over local bands took 0.009 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.000 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.001 ms +rank = 0, Calculating density and magnetization took 6.252 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.005 ms +rank = 0, Transfering density and magnetization took 0.006 ms +Etot = -9.048387450279 +Eband = 0.558096622304 +E1 = 3.024236789486 +E2 = 0.103542721609 +E3 = -4.329471146577 +Exc = -4.354258495414 +Esc = -12.498769565922 +Entropy = -0.003621225701 +dE = 0.000e+00, dEband = 2.756e-07 +rank = 0, Calculating/Estimating energy took 0.126 ms, Etot = -9.048387450, dEtot = 4.379e-07, dEband = 2.756e-07 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0008186168709, which took 0.005 ms + +iter_count = 36, r_2norm = 5.141e-08, tol*||rhs|| = 2.131e-07 + +Anderson update took 0.391 ms, out of which F'*F took 0.159 ms; b-Ax took 0.988 ms, out of which Lap took 0.930 ms +rank = 0, Mixing (+ precond) took 1.799 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000056211375, int_rho = 12.00000056211376, int_b + int_rho = 5.329e-15, checking this took 0.003 ms +2-norm of RHS = 37.5893630061228, which took 0.004 ms + +iter_count = 12, r_2norm = 1.673e-04, tol*||rhs|| = 3.759e-04 + +Anderson update took 0.146 ms, out of which F'*F took 0.100 ms; b-Ax took 0.324 ms, out of which Lap took 0.311 ms +Solving Poisson took 0.635 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.005 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.038 ms + +This SCF took 9.260 ms, scf error = 1.848e-04 +The last 12 occupations of kpoints #1 are (Nelectron = 12): +lambda[ 1] = -0.22041608342632, occ[ 1] = 2.00000000000000 +lambda[ 2] = 0.08042464558014, occ[ 2] = 2.00000000000000 +lambda[ 3] = 0.08093254193196, occ[ 3] = 2.00000000000000 +lambda[ 4] = 0.08116312410462, occ[ 4] = 2.00000000000000 +lambda[ 5] = 0.12836901810116, occ[ 5] = 1.38298557673931 +lambda[ 6] = 0.12844819974336, occ[ 6] = 1.34686988950136 +lambda[ 7] = 0.12860944259388, occ[ 7] = 1.27014509587442 +lambda[ 8] = 0.37913761588094, occ[ 8] = 0.00000000000000 +lambda[ 9] = 0.37997046156570, occ[ 9] = 0.00000000000000 +lambda[ 10] = 0.38035019962923, occ[ 10] = 0.00000000000000 +lambda[ 11] = 0.39268704133297, occ[ 11] = 0.00000000000000 +lambda[ 12] = 0.39361003192185, occ[ 12] = 0.00000000000000 + +k = [0.000, 0.000, 0.000] +Occupation of state 11 (90%) = 0.000000000000000. +Occupation of state 12 (100%) = 0.000000000000000. +Start calculating local components of forces ... +time for sorting and interpolate pseudopotential: 0.353 ms, time for Allreduce/Reduce: 0.001 ms +Time for calculating local force components: 5.166 ms +Start Calculating nonlocal forces +force_nloc = + 0.00360774482992 -0.00294799977479 -0.00108445484559 + -0.00292924448970 0.00136481232037 -0.00045313779757 + -0.00396180598341 0.00084445664815 0.00175055246800 + 0.00267032367040 0.00034365228206 -0.00212305064965 +force_loc = + -0.00191085766175 0.00124882932516 0.00103461816401 + 0.00280803904369 -0.00071114809980 0.00027044789721 + 0.00211118129961 -0.00010206515290 -0.00109809893731 + -0.00240780520205 -0.00013391324456 0.00143432458622 +Time for calculating nonlocal force components: 0.404 ms +forces_xc: + -0.00056158830476 0.00042740377572 0.00006098250410 + 0.00012854001029 -0.00013555459893 0.00012743118647 + 0.00060644594066 -0.00015070420402 -0.00011996617292 + -0.00016088253917 -0.00004698679166 0.00020375222089 +Time for calculating XC forces components: 13.641 ms + Cartesian force = + 0.00113527620998 -0.00127196229512 0.00001029566655 + 0.00000731191084 0.00051791400044 -0.00005610886986 + -0.00124420139657 0.00059149167004 0.00053163720181 + 0.00010161327575 0.00016255662465 -0.00048582399850 +Start calculating exchange-correlation components of stress ... +Start calculating NLCC exchange-correlation components of stress ... +time for sorting and interpolate pseudopotential: 0.780 ms, time for Allreduce/Reduce: 0.000 ms +NLCC XC contribution to stress (GPa): + 79.175496724673266 0.002535164969792 -0.001873735764422 + 0.002535164969792 79.311546436373490 0.000663389003850 + -0.001873735764422 0.000663389003850 79.225438913163643 + +XC contribution to stress (GPa): + 77.906693706244781 0.002080429937086 -0.001691739706425 + 0.002080429937086 78.029292762138354 0.000577558888691 + -0.001691739706425 0.000577558888691 77.952104879477062 +Time for calculating exchange-correlation stress components: 13.890 ms +Start calculating local components of stress ... +time for sorting and interpolate pseudopotential: 0.788 ms, time for Allreduce/Reduce: 0.000 ms + +Electrostatics contribution to stress (GPa): + 164.023405547438642 0.047068667123077 -0.021372917466049 + 0.047068667123077 165.898607633092098 0.015381553428515 + -0.021372917466049 0.015381553428515 164.588341927172877 +Time for calculating local stress components: 19.445 ms +Start calculating stress contributions from kinetic and nonlocal psp. + +Non-local contribution to stress (GPa): + -90.648031150803831 -0.009818246289993 0.007089641805067 + -0.009818246289993 -91.506469160660188 -0.000785982868626 + 0.007089641805067 -0.000785982868626 -90.843925662633197 + +Kinetic contribution to stress (GPa): + -163.063193587464042 0.008047783081685 0.005571398643589 + 0.008047783081685 -158.866548664954934 0.000141414607558 + 0.005571398643589 0.000141414607558 -161.910242731291163 +Time for calculating nonlocal+kinetic stress components: 0.954 ms + +Electronic contribution to stress (GPa): + -11.781125484584440 0.047378633851855 -0.010403616723817 + 0.047378633851855 -6.445117430384650 0.015314544056138 + -0.010403616723817 0.015314544056138 -10.213721587274431 + + +CELL_TYP: 0 + +[k1_red,k2_red,k3_red] = 0.0000 0.0000 0.0000 +After symmetry reduction, Nkpts_sym = 1 +k1[ 0]: 0.0000, k2[ 0]: 0.0000, k3[ 0]: 0.0000, kptwt[ 0]: 1.000 +Rbmax_x = 15.102261, Rbmax_y = 15.102261, Rbmax_z = 15.102261 +rlen_ex = 74088, nxp = 42, nyp = 42, nzp = 42 +time spent on qsort: 0.123 ms. +time spent on vectorized spline interp: 0.265 ms. +Z = 3,rb_x = 8.531130,rb_y = 8.531130,rb_z = 8.531130,error = 1.800E-09,Bint = -3.0000000018000 +Z = 3,rb_x = 5.245565,rb_y = 5.245565,rb_z = 5.245565,error = 7.114E-06,Bint = -3.0000071136240 +Z = 3,rb_x = 6.888348,rb_y = 6.888348,rb_z = 6.888348,error = 6.071E-07,Bint = -2.9999993928806 +Z = 3,rb_x = 6.066956,rb_y = 6.066956,rb_z = 6.066956,error = 1.221E-05,Bint = -2.9999877859906 +Z = 3,rb_x = 6.477652,rb_y = 6.477652,rb_z = 6.477652,error = 3.531E-06,Bint = -3.0000035314261 +dx = 0.510226, dy = 0.510226, dz = 0.510226, Ncube_x = 14, Ncube_y = 14, Ncube_z = 14 +ityp = 0, converged in 5 iters, err_cur = 6.07E-07, TOL = 1.00E-06, rb = {6.888348, 6.888348, 6.888348}, after proj to grid rb = {7.143165, 7.143165, 7.143165} +time for finding rb using bisection: 0.325 ms. +Start ground-state calculation. + +Computing nearest neighbor distance (5.359 Bohr) takes 0.001 ms + +WARNING: REFERENCE_CUFOFF (0.500000 Bohr) < MESH_SPACING (dx 0.510226 Bohr, dy 0.510226 Bohr, dz 0.510226 Bohr) in SCF#11 +Calculating electron density ... +Finding atoms that influence the local process domain ... + +Finding influencing atoms took 0.005 ms +Calculating pseudocharge density ... +the global sum of int_b = -12.0000005566633, sum_int_rho = 11.6710702080306 +PosCharge = 12.000000556663, NegCharge = -11.671070208031, scal_fac = 1.028183392163 +After scaling, int_rho = 12.0000005566633, PosCharge + NegCharge - NetCharge = -1.421e-14 +--Calculate Vref took 0.747 ms +--Calculate rho_guess took 3.725 ms + + integral of b = -12.0000005566633, + int{b} + Nelectron + NetCharge = -5.567e-07, + Esc = -12.4987662166478, + MPI_Allreduce took 0.003 ms + +Calculating b & b_ref took 9.767 ms +Finding atoms that has nonlocal influence on the local process domain ... +rank = 0, time for nonlocal influencing atoms: 0.022 ms + +Finding nonlocal influencing atoms in psi-domain took 0.029 ms +Calculate nonlocal projectors ... +rank = 0, Time for spherical harmonics: 0.027 ms + +Calculating nonlocal projectors in psi-domain took 0.079 ms +Finding atoms that has nonlocal influence on the local process domain ... +rank = 0, time for nonlocal influencing atoms: 0.017 ms + +Finding nonlocal influencing atoms in kptcomm_topo took 0.019 ms +Calculate nonlocal projectors ... +rank = 0, Time for spherical harmonics: 0.025 ms + +Calculating nonlocal projectors in kptcomm_topo took 0.125 ms +Initializing Kohn-Sham orbitals ... +Initializing electron density ... +Start SCF calculation ... +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000055666326, int_rho = 12.00000055666327, int_b + int_rho = 1.066e-14, checking this took 0.005 ms +2-norm of RHS = 37.5896761262116, which took 0.006 ms + +iter_count = 36, r_2norm = 2.151e-04, tol*||rhs|| = 3.759e-04 + +Anderson update took 0.541 ms, out of which F'*F took 0.158 ms; b-Ax took 1.112 ms, out of which Lap took 1.063 ms +Solving Poisson took 2.198 ms +rank = 0, XC calculation took 0.451 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.015 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.000 ms +rank = 0, Veff calculation and Bcast (non-blocking) took 0.038 ms +------------- +SCF iter 1 +------------- + +Time for setting up initial guess for Lanczos: 0.041 ms + +Start Lanczos algorithm ... +Wait for veff to be bcasted took 0.000 ms +rank = 0, One H*x took 0.054 ms + Lanczos iter 14, eigmin = -0.220317288, eigmax = 39.583959441, err_eigmin = 4.787e-05, err_eigmax = 8.764e-03, taking 1.002 ms. +rank = 0, Lanczos took 1.014 ms, eigmin = -0.220317287799, eigmax = 39.979799035565 + + Chebfilt 1, in Chebyshev filtering, lambda_cutoff = 0.493610, lowerbound = -0.320317, upperbound = 39.979799 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (12 columns, degree = 17): 6.367 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.038 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.045 ms +rank = 0, finding HY took 0.369 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 0.072 ms +Rank 0, Project_Hamiltonian used 0.510 ms +Total time for projection: 0.512 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.030 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.012 ms +rank = 0, Solve_Generalized_EigenProblem used 0.049 ms + first calculated eigval = -0.220425208918499 + last calculated eigval = 0.393562144120385 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22042520891850 +lambda[ 2] = 0.08049550909405 +lambda[ 3] = 0.08094209786930 +lambda[ 4] = 0.08119336923326 +lambda[ 5] = 0.12833341659142 +lambda[ 6] = 0.12844622956627 +lambda[ 7] = 0.12860246015905 +lambda[ 8] = 0.37939311954355 +lambda[ 9] = 0.38060820325095 +lambda[ 10] = 0.38071056874003 +lambda[ 11] = 0.39256260498519 +lambda[ 12] = 0.39356214412039 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.050 ms +rank = 0, subspace rotation using ScaLAPACK took 0.041 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.082 ms + +Total time for subspace rotation: 0.083 ms +collect_all_lambda took: 0.002 ms +Calculate Efermi locally took: 0.004 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.129121340792 calculate fermi energy took 0.014 ms +rank = 0, --- Calculate rho: sum over local bands took 0.010 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.000 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.001 ms +rank = 0, Calculating density and magnetization took 8.228 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.006 ms +rank = 0, Transfering density and magnetization took 0.007 ms +Etot = -9.048359035739 +Eband = 0.558237303925 +E1 = 3.024243032123 +E2 = 0.103666161906 +E3 = -4.329464348995 +Exc = -4.354251603834 +Esc = -12.498766216648 +Entropy = -0.003619738396 +dE = 0.000e+00, dEband = 3.517e-05 +rank = 0, Calculating/Estimating energy took 0.041 ms, Etot = -9.048359036, dEtot = 7.104e-06, dEband = 3.517e-05 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0408685509070, which took 0.005 ms + +iter_count = 30, r_2norm = 5.379e-06, tol*||rhs|| = 1.064e-05 + +Anderson update took 0.299 ms, out of which F'*F took 0.122 ms; b-Ax took 0.867 ms, out of which Lap took 0.830 ms +rank = 0, Mixing (+ precond) took 1.525 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000055666326, int_rho = 12.00000055666328, int_b + int_rho = 1.954e-14, checking this took 0.003 ms +2-norm of RHS = 37.5871100068815, which took 0.005 ms + +iter_count = 30, r_2norm = 2.164e-04, tol*||rhs|| = 3.759e-04 + +Anderson update took 0.338 ms, out of which F'*F took 0.105 ms; b-Ax took 0.708 ms, out of which Lap took 0.676 ms +Solving Poisson took 1.316 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.005 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.016 ms + +This SCF took 11.578 ms, scf error = 1.255e-02 +------------- +SCF iter 2 +------------- + + Chebfilt 2, in Chebyshev filtering, lambda_cutoff = 0.493562, lowerbound = -0.220425, upperbound = 39.979799 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (12 columns, degree = 17): 5.555 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.034 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.041 ms +rank = 0, finding HY took 0.340 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 0.041 ms +Rank 0, Project_Hamiltonian used 0.470 ms +Total time for projection: 0.473 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.023 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.005 ms +rank = 0, Solve_Generalized_EigenProblem used 0.036 ms + first calculated eigval = -0.220403792082576 + last calculated eigval = 0.393434168187860 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22040379208258 +lambda[ 2] = 0.08048196770632 +lambda[ 3] = 0.08095132795975 +lambda[ 4] = 0.08120527466693 +lambda[ 5] = 0.12814008207717 +lambda[ 6] = 0.12860810647881 +lambda[ 7] = 0.12869080004135 +lambda[ 8] = 0.37931676817579 +lambda[ 9] = 0.38052051287379 +lambda[ 10] = 0.38054400825292 +lambda[ 11] = 0.39253701891066 +lambda[ 12] = 0.39343416818786 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.039 ms +rank = 0, subspace rotation using ScaLAPACK took 0.038 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.046 ms + +Total time for subspace rotation: 0.046 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.044 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.129149049403 calculate fermi energy took 0.055 ms +rank = 0, --- Calculate rho: sum over local bands took 0.009 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.000 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.001 ms +rank = 0, Calculating density and magnetization took 6.206 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.005 ms +rank = 0, Transfering density and magnetization took 0.010 ms +Etot = -9.048277767195 +Eband = 0.558308756971 +E1 = 3.024043291893 +E2 = 0.103439964973 +E3 = -4.329453489352 +Exc = -4.354288029689 +Esc = -12.498766216648 +Entropy = -0.003589094101 +dE = 0.000e+00, dEband = 1.786e-05 +rank = 0, Calculating/Estimating energy took 0.032 ms, Etot = -9.048277767, dEtot = 2.032e-05, dEband = 1.786e-05 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0304065714578, which took 0.005 ms + +iter_count = 36, r_2norm = 1.115e-06, tol*||rhs|| = 7.916e-06 + +Anderson update took 0.377 ms, out of which F'*F took 0.159 ms; b-Ax took 0.934 ms, out of which Lap took 0.887 ms +rank = 0, Mixing (+ precond) took 1.747 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000055666326, int_rho = 12.00000055666328, int_b + int_rho = 2.132e-14, checking this took 0.003 ms +2-norm of RHS = 37.5870462424831, which took 0.004 ms + +iter_count = 24, r_2norm = 2.567e-04, tol*||rhs|| = 3.759e-04 + +Anderson update took 0.240 ms, out of which F'*F took 0.084 ms; b-Ax took 0.559 ms, out of which Lap took 0.505 ms +Solving Poisson took 1.065 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.006 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.018 ms + +This SCF took 9.499 ms, scf error = 2.005e-02 +------------- +SCF iter 3 +------------- + + Chebfilt 3, in Chebyshev filtering, lambda_cutoff = 0.493434, lowerbound = -0.220404, upperbound = 39.979799 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (12 columns, degree = 17): 5.726 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.034 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.052 ms +rank = 0, finding HY took 0.340 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 0.072 ms +Rank 0, Project_Hamiltonian used 0.514 ms +Total time for projection: 0.517 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.024 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.004 ms +rank = 0, Solve_Generalized_EigenProblem used 0.035 ms + first calculated eigval = -0.220403380796490 + last calculated eigval = 0.393645731193197 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22040338079649 +lambda[ 2] = 0.08048328034887 +lambda[ 3] = 0.08095150068607 +lambda[ 4] = 0.08120481025916 +lambda[ 5] = 0.12821354955271 +lambda[ 6] = 0.12854319016460 +lambda[ 7] = 0.12868389105730 +lambda[ 8] = 0.37931366047582 +lambda[ 9] = 0.38049843450604 +lambda[ 10] = 0.38052752832481 +lambda[ 11] = 0.39258028932659 +lambda[ 12] = 0.39364573119320 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.036 ms +rank = 0, subspace rotation using ScaLAPACK took 0.038 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.047 ms + +Total time for subspace rotation: 0.048 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.036 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.129145751660 calculate fermi energy took 0.047 ms +rank = 0, --- Calculate rho: sum over local bands took 0.009 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.000 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.001 ms +rank = 0, Calculating density and magnetization took 6.441 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.006 ms +rank = 0, Transfering density and magnetization took 0.021 ms +Etot = -9.048272241908 +Eband = 0.558339968308 +E1 = 3.024033042919 +E2 = 0.103442003282 +E3 = -4.329461710011 +Exc = -4.354296909089 +Esc = -12.498766216648 +Entropy = -0.003601834127 +dE = 0.000e+00, dEband = 7.803e-06 +rank = 0, Calculating/Estimating energy took 0.038 ms, Etot = -9.048272242, dEtot = 1.381e-06, dEband = 7.803e-06 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0069620770450, which took 0.005 ms + +iter_count = 36, r_2norm = 6.678e-07, tol*||rhs|| = 1.812e-06 + +Anderson update took 0.403 ms, out of which F'*F took 0.143 ms; b-Ax took 0.899 ms, out of which Lap took 0.856 ms +rank = 0, Mixing (+ precond) took 1.783 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000055666326, int_rho = 12.00000055666327, int_b + int_rho = 1.421e-14, checking this took 0.003 ms +2-norm of RHS = 37.5862842210906, which took 0.005 ms + +iter_count = 24, r_2norm = 2.131e-04, tol*||rhs|| = 3.759e-04 + +Anderson update took 0.328 ms, out of which F'*F took 0.170 ms; b-Ax took 0.656 ms, out of which Lap took 0.630 ms +Solving Poisson took 1.173 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.005 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.015 ms + +This SCF took 9.850 ms, scf error = 1.763e-02 +------------- +SCF iter 4 +------------- + + Chebfilt 4, in Chebyshev filtering, lambda_cutoff = 0.493646, lowerbound = -0.220403, upperbound = 39.979799 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (12 columns, degree = 17): 5.598 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.034 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.040 ms +rank = 0, finding HY took 0.372 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 0.041 ms +Rank 0, Project_Hamiltonian used 0.474 ms +Total time for projection: 0.476 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.075 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.006 ms +rank = 0, Solve_Generalized_EigenProblem used 0.094 ms + first calculated eigval = -0.220403700323857 + last calculated eigval = 0.393534056874836 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22040370032386 +lambda[ 2] = 0.08048267187123 +lambda[ 3] = 0.08095115898063 +lambda[ 4] = 0.08120455775338 +lambda[ 5] = 0.12836360547721 +lambda[ 6] = 0.12845065472979 +lambda[ 7] = 0.12862670696704 +lambda[ 8] = 0.37931046613158 +lambda[ 9] = 0.38047775798906 +lambda[ 10] = 0.38051260781668 +lambda[ 11] = 0.39255145030225 +lambda[ 12] = 0.39353405687484 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.096 ms +rank = 0, subspace rotation using ScaLAPACK took 0.038 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.045 ms + +Total time for subspace rotation: 0.046 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.003 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.129140912372 calculate fermi energy took 0.006 ms +rank = 0, --- Calculate rho: sum over local bands took 0.034 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.001 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.001 ms +rank = 0, Calculating density and magnetization took 6.332 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.008 ms +rank = 0, Transfering density and magnetization took 0.009 ms +Etot = -9.048246707350 +Eband = 0.558373834612 +E1 = 3.023985714622 +E2 = 0.103372127200 +E3 = -4.329456085425 +Exc = -4.354304166317 +Esc = -12.498766216648 +Entropy = -0.003619831843 +dE = 0.000e+00, dEband = 8.467e-06 +rank = 0, Calculating/Estimating energy took 0.046 ms, Etot = -9.048246707, dEtot = 6.384e-06, dEband = 8.467e-06 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0044391685645, which took 0.005 ms + +iter_count = 36, r_2norm = 2.058e-07, tol*||rhs|| = 1.156e-06 + +Anderson update took 0.414 ms, out of which F'*F took 0.148 ms; b-Ax took 0.981 ms, out of which Lap took 0.933 ms +rank = 0, Mixing (+ precond) took 2.076 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000055666326, int_rho = 12.00000055666328, int_b + int_rho = 2.132e-14, checking this took 0.004 ms +2-norm of RHS = 37.5861954209488, which took 0.005 ms + +iter_count = 12, r_2norm = 3.025e-04, tol*||rhs|| = 3.759e-04 + +Anderson update took 0.136 ms, out of which F'*F took 0.042 ms; b-Ax took 0.300 ms, out of which Lap took 0.287 ms +Solving Poisson took 0.563 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.007 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.017 ms + +This SCF took 9.580 ms, scf error = 1.109e-03 +------------- +SCF iter 5 +------------- + + Chebfilt 5, in Chebyshev filtering, lambda_cutoff = 0.493534, lowerbound = -0.220404, upperbound = 39.979799 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (12 columns, degree = 17): 5.385 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.036 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.044 ms +rank = 0, finding HY took 0.332 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 0.066 ms +Rank 0, Project_Hamiltonian used 0.462 ms +Total time for projection: 0.463 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.023 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.007 ms +rank = 0, Solve_Generalized_EigenProblem used 0.037 ms + first calculated eigval = -0.220403706546173 + last calculated eigval = 0.393525649467839 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22040370654617 +lambda[ 2] = 0.08048194223145 +lambda[ 3] = 0.08095014868045 +lambda[ 4] = 0.08120642815158 +lambda[ 5] = 0.12835906054005 +lambda[ 6] = 0.12845908740001 +lambda[ 7] = 0.12862298335103 +lambda[ 8] = 0.37930773548032 +lambda[ 9] = 0.38046443262501 +lambda[ 10] = 0.38050546678297 +lambda[ 11] = 0.39257034537855 +lambda[ 12] = 0.39352564946784 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.039 ms +rank = 0, subspace rotation using ScaLAPACK took 0.038 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.045 ms + +Total time for subspace rotation: 0.045 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.129140950807 calculate fermi energy took 0.006 ms +rank = 0, --- Calculate rho: sum over local bands took 0.009 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.000 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.001 ms +rank = 0, Calculating density and magnetization took 5.975 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.005 ms +rank = 0, Transfering density and magnetization took 0.006 ms +Etot = -9.048249459958 +Eband = 0.558374533594 +E1 = 3.023975922856 +E2 = 0.103364529181 +E3 = -4.329457431035 +Exc = -4.354306648432 +Esc = -12.498766216648 +Entropy = -0.003619953182 +dE = 0.000e+00, dEband = 1.747e-07 +rank = 0, Calculating/Estimating energy took 0.028 ms, Etot = -9.048249460, dEtot = 6.882e-07, dEband = 1.747e-07 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0012558151108, which took 0.005 ms + +iter_count = 36, r_2norm = 6.900e-08, tol*||rhs|| = 3.269e-07 + +Anderson update took 0.505 ms, out of which F'*F took 0.192 ms; b-Ax took 1.144 ms, out of which Lap took 1.096 ms +rank = 0, Mixing (+ precond) took 2.157 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000055666326, int_rho = 12.00000055666328, int_b + int_rho = 1.954e-14, checking this took 0.004 ms +2-norm of RHS = 37.5860943943454, which took 0.005 ms + +iter_count = 12, r_2norm = 3.325e-04, tol*||rhs|| = 3.759e-04 + +Anderson update took 0.122 ms, out of which F'*F took 0.043 ms; b-Ax took 0.331 ms, out of which Lap took 0.317 ms +Solving Poisson took 0.631 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.005 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.018 ms + +This SCF took 9.257 ms, scf error = 1.944e-03 +------------- +SCF iter 6 +------------- + + Chebfilt 6, in Chebyshev filtering, lambda_cutoff = 0.493526, lowerbound = -0.220404, upperbound = 39.979799 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (12 columns, degree = 17): 5.733 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.037 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.049 ms +rank = 0, finding HY took 0.402 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 0.041 ms +Rank 0, Project_Hamiltonian used 0.511 ms +Total time for projection: 0.512 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.034 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.011 ms +rank = 0, Solve_Generalized_EigenProblem used 0.047 ms + first calculated eigval = -0.220403692993358 + last calculated eigval = 0.393521048486686 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22040369299336 +lambda[ 2] = 0.08048168842407 +lambda[ 3] = 0.08094915818569 +lambda[ 4] = 0.08120785350886 +lambda[ 5] = 0.12836394922919 +lambda[ 6] = 0.12845608426857 +lambda[ 7] = 0.12862128042149 +lambda[ 8] = 0.37930559224068 +lambda[ 9] = 0.38045314059274 +lambda[ 10] = 0.38050009620425 +lambda[ 11] = 0.39255296926963 +lambda[ 12] = 0.39352104848669 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.049 ms +rank = 0, subspace rotation using ScaLAPACK took 0.038 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.075 ms + +Total time for subspace rotation: 0.076 ms +collect_all_lambda took: 0.003 ms +Calculate Efermi locally took: 0.004 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.129140921601 calculate fermi energy took 0.009 ms +rank = 0, --- Calculate rho: sum over local bands took 0.009 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.001 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.001 ms +rank = 0, Calculating density and magnetization took 6.515 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.013 ms +rank = 0, Transfering density and magnetization took 0.014 ms +Etot = -9.048249058107 +Eband = 0.558375861667 +E1 = 3.023967772362 +E2 = 0.103355597496 +E3 = -4.329459035158 +Exc = -4.354309614197 +Esc = -12.498766216648 +Entropy = -0.003620298951 +dE = 0.000e+00, dEband = 3.320e-07 +rank = 0, Calculating/Estimating energy took 0.093 ms, Etot = -9.048249058, dEtot = 1.005e-07, dEband = 3.320e-07 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0003192194392, which took 0.005 ms + +iter_count = 36, r_2norm = 3.181e-08, tol*||rhs|| = 8.310e-08 + +Anderson update took 0.348 ms, out of which F'*F took 0.166 ms; b-Ax took 1.060 ms, out of which Lap took 1.015 ms +rank = 0, Mixing (+ precond) took 1.872 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000055666326, int_rho = 12.00000055666327, int_b + int_rho = 1.599e-14, checking this took 0.004 ms +2-norm of RHS = 37.5860762852243, which took 0.005 ms + +iter_count = 6, r_2norm = 2.544e-04, tol*||rhs|| = 3.759e-04 + +Anderson update took 0.075 ms, out of which F'*F took 0.021 ms; b-Ax took 0.149 ms, out of which Lap took 0.143 ms +Solving Poisson took 0.299 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.005 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.014 ms + +This SCF took 9.189 ms, scf error = 1.187e-04 +The last 12 occupations of kpoints #1 are (Nelectron = 12): +lambda[ 1] = -0.22040369299336, occ[ 1] = 2.00000000000000 +lambda[ 2] = 0.08048168842407, occ[ 2] = 2.00000000000000 +lambda[ 3] = 0.08094915818569, occ[ 3] = 2.00000000000000 +lambda[ 4] = 0.08120785350886, occ[ 4] = 2.00000000000000 +lambda[ 5] = 0.12836394922919, occ[ 5] = 1.38755027975091 +lambda[ 6] = 0.12845608426857, occ[ 6] = 1.34558763446941 +lambda[ 7] = 0.12862128042149, occ[ 7] = 1.26686264244344 +lambda[ 8] = 0.37930559224068, occ[ 8] = 0.00000000000000 +lambda[ 9] = 0.38045314059274, occ[ 9] = 0.00000000000000 +lambda[ 10] = 0.38050009620425, occ[ 10] = 0.00000000000000 +lambda[ 11] = 0.39255296926963, occ[ 11] = 0.00000000000000 +lambda[ 12] = 0.39352104848669, occ[ 12] = 0.00000000000000 + +k = [0.000, 0.000, 0.000] +Occupation of state 11 (90%) = 0.000000000000000. +Occupation of state 12 (100%) = 0.000000000000000. +Start calculating local components of forces ... +time for sorting and interpolate pseudopotential: 0.355 ms, time for Allreduce/Reduce: 0.001 ms +Time for calculating local force components: 5.246 ms +Start Calculating nonlocal forces +force_nloc = + 0.00250222211755 -0.00194980500014 -0.00192284741874 + -0.00353400737436 0.00146071005698 -0.00007000809323 + -0.00270143617555 -0.00063161409103 0.00173953077112 + 0.00318466778436 0.00097017169539 -0.00169034472237 +force_loc = + -0.00133786239882 0.00085513759742 0.00139096328414 + 0.00303761809671 -0.00072625988221 0.00008858873877 + 0.00144276153020 0.00036762313517 -0.00106757811286 + -0.00260363452310 -0.00044190048233 0.00125313845661 +Time for calculating nonlocal force components: 0.489 ms +forces_xc: + -0.00041735356329 0.00028036946089 0.00018327379741 + 0.00022269052974 -0.00015255270740 0.00008531418221 + 0.00045146949511 0.00008176641497 -0.00012400536001 + -0.00023542908630 -0.00011356289687 0.00013669095465 +Time for calculating XC forces components: 13.636 ms + Cartesian force = + 0.00074407954738 -0.00081431876704 -0.00034928945662 + -0.00027662535597 0.00058187664216 0.00010321570833 + -0.00081013175831 -0.00018224536610 0.00054726817882 + 0.00034267756690 0.00041468749098 -0.00030119443053 +Start calculating exchange-correlation components of stress ... +Start calculating NLCC exchange-correlation components of stress ... +time for sorting and interpolate pseudopotential: 0.819 ms, time for Allreduce/Reduce: 0.001 ms +NLCC XC contribution to stress (GPa): + 79.172269961431397 0.001041617232243 -0.001704836901488 + 0.001041617232243 79.318421166161912 0.000189158201914 + -0.001704836901488 0.000189158201914 79.226945377695671 + +XC contribution to stress (GPa): + 77.900486533039555 0.000858670774753 -0.001544054373680 + 0.000858670774753 78.031837225397339 0.000163707952152 + -0.001544054373680 0.000163707952152 77.949723811619918 +Time for calculating exchange-correlation stress components: 14.406 ms +Start calculating local components of stress ... +time for sorting and interpolate pseudopotential: 0.751 ms, time for Allreduce/Reduce: 0.000 ms + +Electrostatics contribution to stress (GPa): + 163.901781474055525 0.018132310929493 -0.015831486540966 + 0.018132310929493 165.965676092669469 0.005614047515735 + -0.015831486540966 0.005614047515735 164.608819969677143 +Time for calculating local stress components: 19.387 ms +Start calculating stress contributions from kinetic and nonlocal psp. + +Non-local contribution to stress (GPa): + -90.580771853547077 -0.004219409985057 0.007824742121547 + -0.004219409985057 -91.530301827105404 0.000591307811157 + 0.007824742121547 0.000591307811157 -90.866056475753609 + +Kinetic contribution to stress (GPa): + -163.283014774281583 0.002703971393000 0.005486554431367 + 0.002703971393000 -158.730901411128002 0.000353045449560 + 0.005486554431367 0.000353045449560 -161.814528402826681 +Time for calculating nonlocal+kinetic stress components: 0.925 ms + +Electronic contribution to stress (GPa): + -12.061518620733567 0.017475543112189 -0.004064244361732 + 0.017475543112189 -6.263689920166630 0.006722108728604 + -0.004064244361732 0.006722108728604 -10.122041097283210 + + +CELL_TYP: 0 + +[k1_red,k2_red,k3_red] = 0.0000 0.0000 0.0000 +After symmetry reduction, Nkpts_sym = 1 +k1[ 0]: 0.0000, k2[ 0]: 0.0000, k3[ 0]: 0.0000, kptwt[ 0]: 1.000 +Rbmax_x = 15.102261, Rbmax_y = 15.102261, Rbmax_z = 15.102261 +rlen_ex = 74088, nxp = 42, nyp = 42, nzp = 42 +time spent on qsort: 0.128 ms. +time spent on vectorized spline interp: 0.315 ms. +Z = 3,rb_x = 8.531130,rb_y = 8.531130,rb_z = 8.531130,error = 1.800E-09,Bint = -3.0000000018000 +Z = 3,rb_x = 5.245565,rb_y = 5.245565,rb_z = 5.245565,error = 7.114E-06,Bint = -3.0000071136240 +Z = 3,rb_x = 6.888348,rb_y = 6.888348,rb_z = 6.888348,error = 6.071E-07,Bint = -2.9999993928806 +Z = 3,rb_x = 6.066956,rb_y = 6.066956,rb_z = 6.066956,error = 1.221E-05,Bint = -2.9999877859906 +Z = 3,rb_x = 6.477652,rb_y = 6.477652,rb_z = 6.477652,error = 3.531E-06,Bint = -3.0000035314261 +dx = 0.510226, dy = 0.510226, dz = 0.510226, Ncube_x = 14, Ncube_y = 14, Ncube_z = 14 +ityp = 0, converged in 5 iters, err_cur = 6.07E-07, TOL = 1.00E-06, rb = {6.888348, 6.888348, 6.888348}, after proj to grid rb = {7.143165, 7.143165, 7.143165} +time for finding rb using bisection: 0.390 ms. +Start ground-state calculation. + +Computing nearest neighbor distance (5.363 Bohr) takes 0.001 ms + +WARNING: REFERENCE_CUFOFF (0.500000 Bohr) < MESH_SPACING (dx 0.510226 Bohr, dy 0.510226 Bohr, dz 0.510226 Bohr) in SCF#12 +Calculating electron density ... +Finding atoms that influence the local process domain ... + +Finding influencing atoms took 0.018 ms +Calculating pseudocharge density ... +the global sum of int_b = -12.0000005557631, sum_int_rho = 11.6710351472491 +PosCharge = 12.000000555763, NegCharge = -11.671035147249, scal_fac = 1.028186480836 +After scaling, int_rho = 12.0000005557632, PosCharge + NegCharge - NetCharge = -3.730e-14 +--Calculate Vref took 0.792 ms +--Calculate rho_guess took 4.250 ms + + integral of b = -12.0000005557631, + int{b} + Nelectron + NetCharge = -5.558e-07, + Esc = -12.4987656781132, + MPI_Allreduce took 0.003 ms + +Calculating b & b_ref took 10.918 ms +Finding atoms that has nonlocal influence on the local process domain ... +rank = 0, time for nonlocal influencing atoms: 0.024 ms + +Finding nonlocal influencing atoms in psi-domain took 0.036 ms +Calculate nonlocal projectors ... +rank = 0, Time for spherical harmonics: 0.029 ms + +Calculating nonlocal projectors in psi-domain took 0.086 ms +Finding atoms that has nonlocal influence on the local process domain ... +rank = 0, time for nonlocal influencing atoms: 0.018 ms + +Finding nonlocal influencing atoms in kptcomm_topo took 0.026 ms +Calculate nonlocal projectors ... +rank = 0, Time for spherical harmonics: 0.061 ms + +Calculating nonlocal projectors in kptcomm_topo took 0.122 ms +Initializing Kohn-Sham orbitals ... +Initializing electron density ... +Start SCF calculation ... +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000055576313, int_rho = 12.00000055576306, int_b + int_rho = -6.217e-14, checking this took 0.006 ms +2-norm of RHS = 37.5868596532975, which took 0.006 ms + +iter_count = 36, r_2norm = 2.136e-04, tol*||rhs|| = 3.759e-04 + +Anderson update took 0.541 ms, out of which F'*F took 0.198 ms; b-Ax took 1.138 ms, out of which Lap took 1.084 ms +Solving Poisson took 2.078 ms +rank = 0, XC calculation took 0.490 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.015 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.000 ms +rank = 0, Veff calculation and Bcast (non-blocking) took 0.036 ms +------------- +SCF iter 1 +------------- + +Time for setting up initial guess for Lanczos: 0.082 ms + +Start Lanczos algorithm ... +Wait for veff to be bcasted took 0.000 ms +rank = 0, One H*x took 0.051 ms + Lanczos iter 14, eigmin = -0.220276471, eigmax = 39.583276699, err_eigmin = 4.881e-05, err_eigmax = 8.792e-03, taking 1.081 ms. +rank = 0, Lanczos took 1.094 ms, eigmin = -0.220276471176, eigmax = 39.979109465498 + + Chebfilt 1, in Chebyshev filtering, lambda_cutoff = 0.493521, lowerbound = -0.320276, upperbound = 39.979109 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (12 columns, degree = 17): 6.419 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.041 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.048 ms +rank = 0, finding HY took 0.476 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 0.048 ms +Rank 0, Project_Hamiltonian used 0.591 ms +Total time for projection: 0.592 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.032 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.012 ms +rank = 0, Solve_Generalized_EigenProblem used 0.052 ms + first calculated eigval = -0.220389767198686 + last calculated eigval = 0.393531532884563 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22038976719869 +lambda[ 2] = 0.08056213024244 +lambda[ 3] = 0.08092628436531 +lambda[ 4] = 0.08115655089341 +lambda[ 5] = 0.12837801045878 +lambda[ 6] = 0.12849075611341 +lambda[ 7] = 0.12859515590775 +lambda[ 8] = 0.38002102696602 +lambda[ 9] = 0.38057100209589 +lambda[ 10] = 0.38063943790164 +lambda[ 11] = 0.39244401154202 +lambda[ 12] = 0.39353153288456 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.054 ms +rank = 0, subspace rotation using ScaLAPACK took 0.043 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.051 ms + +Total time for subspace rotation: 0.052 ms +collect_all_lambda took: 0.002 ms +Calculate Efermi locally took: 0.004 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.129147875690 calculate fermi energy took 0.058 ms +rank = 0, --- Calculate rho: sum over local bands took 0.011 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.000 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.001 ms +rank = 0, Calculating density and magnetization took 8.446 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.008 ms +rank = 0, Transfering density and magnetization took 0.009 ms +Etot = -9.048342738482 +Eband = 0.558451351386 +E1 = 3.023951861097 +E2 = 0.103508779316 +E3 = -4.329450487727 +Exc = -4.354299186817 +Esc = -12.498765678113 +Entropy = -0.003622794446 +dE = 0.000e+00, dEband = 1.887e-05 +rank = 0, Calculating/Estimating energy took 0.055 ms, Etot = -9.048342738, dEtot = 2.342e-05, dEband = 1.887e-05 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0338884068495, which took 0.005 ms + +iter_count = 30, r_2norm = 5.539e-06, tol*||rhs|| = 8.822e-06 + +Anderson update took 0.381 ms, out of which F'*F took 0.200 ms; b-Ax took 0.988 ms, out of which Lap took 0.950 ms +rank = 0, Mixing (+ precond) took 1.781 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000055576313, int_rho = 12.00000055576316, int_b + int_rho = 3.375e-14, checking this took 0.004 ms +2-norm of RHS = 37.5861429903821, which took 0.005 ms + +iter_count = 30, r_2norm = 1.779e-04, tol*||rhs|| = 3.759e-04 + +Anderson update took 0.322 ms, out of which F'*F took 0.174 ms; b-Ax took 0.836 ms, out of which Lap took 0.797 ms +Solving Poisson took 1.463 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.006 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.020 ms + +This SCF took 12.208 ms, scf error = 1.069e-02 +------------- +SCF iter 2 +------------- + + Chebfilt 2, in Chebyshev filtering, lambda_cutoff = 0.493532, lowerbound = -0.220390, upperbound = 39.979109 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (12 columns, degree = 17): 5.777 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.036 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.038 ms +rank = 0, finding HY took 0.342 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 0.059 ms +Rank 0, Project_Hamiltonian used 0.480 ms +Total time for projection: 0.481 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.027 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.011 ms +rank = 0, Solve_Generalized_EigenProblem used 0.057 ms + first calculated eigval = -0.220381238503941 + last calculated eigval = 0.393455972864310 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22038123850394 +lambda[ 2] = 0.08052910352467 +lambda[ 3] = 0.08094262887714 +lambda[ 4] = 0.08115323347344 +lambda[ 5] = 0.12828622202998 +lambda[ 6] = 0.12856760883283 +lambda[ 7] = 0.12864553836046 +lambda[ 8] = 0.37982495632229 +lambda[ 9] = 0.38051490541371 +lambda[ 10] = 0.38057583681025 +lambda[ 11] = 0.39243466969240 +lambda[ 12] = 0.39345597286431 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.064 ms +rank = 0, subspace rotation using ScaLAPACK took 0.039 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.055 ms + +Total time for subspace rotation: 0.056 ms +collect_all_lambda took: 0.003 ms +Calculate Efermi locally took: 0.004 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.129162616303 calculate fermi energy took 0.059 ms +rank = 0, --- Calculate rho: sum over local bands took 0.009 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.001 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.001 ms +rank = 0, Calculating density and magnetization took 6.482 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.012 ms +rank = 0, Transfering density and magnetization took 0.018 ms +Etot = -9.048260092049 +Eband = 0.558453899027 +E1 = 3.023951142775 +E2 = 0.103418154979 +E3 = -4.329398460316 +Exc = -4.354267740922 +Esc = -12.498765678113 +Entropy = -0.003612020153 +dE = 0.000e+00, dEband = 6.369e-07 +rank = 0, Calculating/Estimating energy took 0.033 ms, Etot = -9.048260092, dEtot = 2.066e-05, dEband = 6.369e-07 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0220758939904, which took 0.005 ms + +iter_count = 36, r_2norm = 8.479e-07, tol*||rhs|| = 5.747e-06 + +Anderson update took 0.381 ms, out of which F'*F took 0.145 ms; b-Ax took 1.027 ms, out of which Lap took 0.987 ms +rank = 0, Mixing (+ precond) took 1.940 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000055576313, int_rho = 12.00000055576317, int_b + int_rho = 3.908e-14, checking this took 0.003 ms +2-norm of RHS = 37.5862036334870, which took 0.005 ms + +iter_count = 24, r_2norm = 3.431e-04, tol*||rhs|| = 3.759e-04 + +Anderson update took 0.333 ms, out of which F'*F took 0.086 ms; b-Ax took 0.572 ms, out of which Lap took 0.544 ms +Solving Poisson took 1.228 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.005 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.016 ms + +This SCF took 10.113 ms, scf error = 9.689e-03 +------------- +SCF iter 3 +------------- + + Chebfilt 3, in Chebyshev filtering, lambda_cutoff = 0.493456, lowerbound = -0.220381, upperbound = 39.979109 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (12 columns, degree = 17): 5.698 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.034 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.041 ms +rank = 0, finding HY took 0.338 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 0.058 ms +Rank 0, Project_Hamiltonian used 0.457 ms +Total time for projection: 0.458 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.021 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.006 ms +rank = 0, Solve_Generalized_EigenProblem used 0.044 ms + first calculated eigval = -0.220380793554289 + last calculated eigval = 0.393610245494830 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22038079355429 +lambda[ 2] = 0.08052645076914 +lambda[ 3] = 0.08094113997713 +lambda[ 4] = 0.08115824120680 +lambda[ 5] = 0.12819922278162 +lambda[ 6] = 0.12857309699375 +lambda[ 7] = 0.12872897898065 +lambda[ 8] = 0.37980766703335 +lambda[ 9] = 0.38050520828777 +lambda[ 10] = 0.38055716619862 +lambda[ 11] = 0.39244853342921 +lambda[ 12] = 0.39361024549483 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.046 ms +rank = 0, subspace rotation using ScaLAPACK took 0.038 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.059 ms + +Total time for subspace rotation: 0.060 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.129167920421 calculate fermi energy took 0.006 ms +rank = 0, --- Calculate rho: sum over local bands took 0.009 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.000 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.001 ms +rank = 0, Calculating density and magnetization took 6.313 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.005 ms +rank = 0, Transfering density and magnetization took 0.006 ms +Etot = -9.048286566883 +Eband = 0.558424280065 +E1 = 3.023951540460 +E2 = 0.103434363105 +E3 = -4.329408924588 +Exc = -4.354276440179 +Esc = -12.498765678113 +Entropy = -0.003594830600 +dE = 0.000e+00, dEband = 7.405e-06 +rank = 0, Calculating/Estimating energy took 0.091 ms, Etot = -9.048286567, dEtot = 6.619e-06, dEband = 7.405e-06 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0067364773450, which took 0.005 ms + +iter_count = 36, r_2norm = 4.671e-07, tol*||rhs|| = 1.754e-06 + +Anderson update took 0.442 ms, out of which F'*F took 0.189 ms; b-Ax took 1.017 ms, out of which Lap took 0.976 ms +rank = 0, Mixing (+ precond) took 2.010 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000055576313, int_rho = 12.00000055576316, int_b + int_rho = 3.553e-14, checking this took 0.003 ms +2-norm of RHS = 37.5859727797238, which took 0.005 ms + +iter_count = 24, r_2norm = 2.533e-04, tol*||rhs|| = 3.759e-04 + +Anderson update took 0.247 ms, out of which F'*F took 0.083 ms; b-Ax took 0.544 ms, out of which Lap took 0.516 ms +Solving Poisson took 0.998 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.006 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.026 ms + +This SCF took 9.844 ms, scf error = 2.038e-02 +------------- +SCF iter 4 +------------- + + Chebfilt 4, in Chebyshev filtering, lambda_cutoff = 0.493610, lowerbound = -0.220381, upperbound = 39.979109 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (12 columns, degree = 17): 5.404 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.034 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.043 ms +rank = 0, finding HY took 0.401 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 0.041 ms +Rank 0, Project_Hamiltonian used 0.502 ms +Total time for projection: 0.503 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.017 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.004 ms +rank = 0, Solve_Generalized_EigenProblem used 0.028 ms + first calculated eigval = -0.220380945974118 + last calculated eigval = 0.393494378670249 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22038094597412 +lambda[ 2] = 0.08052316152267 +lambda[ 3] = 0.08093971710657 +lambda[ 4] = 0.08116242974455 +lambda[ 5] = 0.12837822024822 +lambda[ 6] = 0.12849045033439 +lambda[ 7] = 0.12863210416823 +lambda[ 8] = 0.37979475377567 +lambda[ 9] = 0.38049714164284 +lambda[ 10] = 0.38054232424347 +lambda[ 11] = 0.39242313774179 +lambda[ 12] = 0.39349437867025 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.029 ms +rank = 0, subspace rotation using ScaLAPACK took 0.067 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.077 ms + +Total time for subspace rotation: 0.078 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.129160661648 calculate fermi energy took 0.005 ms +rank = 0, --- Calculate rho: sum over local bands took 0.009 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.000 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.001 ms +rank = 0, Calculating density and magnetization took 6.070 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.005 ms +rank = 0, Transfering density and magnetization took 0.006 ms +Etot = -9.048253305604 +Eband = 0.558474671008 +E1 = 3.023940707049 +E2 = 0.103410450984 +E3 = -4.329402484558 +Exc = -4.354274322017 +Esc = -12.498765678113 +Entropy = -0.003620717105 +dE = 0.000e+00, dEband = 1.260e-05 +rank = 0, Calculating/Estimating energy took 0.038 ms, Etot = -9.048253306, dEtot = 8.315e-06, dEband = 1.260e-05 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0032127480678, which took 0.005 ms + +iter_count = 36, r_2norm = 1.838e-07, tol*||rhs|| = 8.364e-07 + +Anderson update took 0.454 ms, out of which F'*F took 0.237 ms; b-Ax took 1.102 ms, out of which Lap took 1.060 ms +rank = 0, Mixing (+ precond) took 2.030 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000055576313, int_rho = 12.00000055576317, int_b + int_rho = 4.619e-14, checking this took 0.004 ms +2-norm of RHS = 37.5859214475072, which took 0.005 ms + +iter_count = 12, r_2norm = 3.441e-04, tol*||rhs|| = 3.759e-04 + +Anderson update took 0.141 ms, out of which F'*F took 0.042 ms; b-Ax took 0.300 ms, out of which Lap took 0.286 ms +Solving Poisson took 0.553 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.005 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.015 ms + +This SCF took 9.091 ms, scf error = 8.035e-04 +The last 12 occupations of kpoints #1 are (Nelectron = 12): +lambda[ 1] = -0.22038094597412, occ[ 1] = 2.00000000000000 +lambda[ 2] = 0.08052316152267, occ[ 2] = 2.00000000000000 +lambda[ 3] = 0.08093971710657, occ[ 3] = 2.00000000000000 +lambda[ 4] = 0.08116242974455, occ[ 4] = 2.00000000000000 +lambda[ 5] = 0.12837822024822, occ[ 5] = 1.38999354412047 +lambda[ 6] = 0.12849045033439, occ[ 6] = 1.33879146216700 +lambda[ 7] = 0.12863210416823, occ[ 7] = 1.27121554947580 +lambda[ 8] = 0.37979475377567, occ[ 8] = 0.00000000000000 +lambda[ 9] = 0.38049714164284, occ[ 9] = 0.00000000000000 +lambda[ 10] = 0.38054232424347, occ[ 10] = 0.00000000000000 +lambda[ 11] = 0.39242313774179, occ[ 11] = 0.00000000000000 +lambda[ 12] = 0.39349437867025, occ[ 12] = 0.00000000000000 + +k = [0.000, 0.000, 0.000] +Occupation of state 11 (90%) = 0.000000000000000. +Occupation of state 12 (100%) = 0.000000000000000. +Start calculating local components of forces ... +time for sorting and interpolate pseudopotential: 0.363 ms, time for Allreduce/Reduce: 0.000 ms +Time for calculating local force components: 5.379 ms +Start Calculating nonlocal forces +force_nloc = + 0.00106348823585 -0.00100255393557 -0.00174882647086 + -0.00357553875779 0.00102346436177 -0.00002916030774 + -0.00114177914210 -0.00092681233079 0.00121480383719 + 0.00307913186204 0.00074644953472 -0.00145036000837 +force_loc = + -0.00039886000862 0.00045213978416 0.00127918383205 + 0.00300337794763 -0.00049523485231 0.00003500326169 + 0.00042784761081 0.00043960429676 -0.00074570867035 + -0.00245867137531 -0.00032703008778 0.00116954401220 +Time for calculating nonlocal force components: 0.423 ms +forces_xc: + -0.00021909344866 0.00012883154234 0.00015579308595 + 0.00024343357744 -0.00009874639654 0.00008858708650 + 0.00025061831919 0.00012803334212 -0.00005952564177 + -0.00023885602799 -0.00008100864473 0.00009383932313 +Time for calculating XC forces components: 13.603 ms + Cartesian force = + 0.00043676008044 -0.00041836676261 -0.00031464288776 + -0.00033750193084 0.00043269895938 0.00009363670555 + -0.00047208791022 -0.00035595884545 0.00040877619016 + 0.00037282976062 0.00034162664868 -0.00018777000795 +Start calculating exchange-correlation components of stress ... +Start calculating NLCC exchange-correlation components of stress ... +time for sorting and interpolate pseudopotential: 0.812 ms, time for Allreduce/Reduce: 0.000 ms +NLCC XC contribution to stress (GPa): + 79.169422434060891 0.000084756294444 -0.001237061185925 + 0.000084756294444 79.311825153400207 0.000004459944985 + -0.001237061185925 0.000004459944985 79.234075387660923 + +XC contribution to stress (GPa): + 77.896852565782595 0.000058945259621 -0.001072223851351 + 0.000058945259621 78.024443974487596 -0.000000014410328 + -0.001072223851351 -0.000000014410328 77.954601703745041 +Time for calculating exchange-correlation stress components: 14.064 ms +Start calculating local components of stress ... +time for sorting and interpolate pseudopotential: 0.767 ms, time for Allreduce/Reduce: 0.000 ms + +Electrostatics contribution to stress (GPa): + 163.841300973261696 0.001939372492770 -0.022239116735607 + 0.001939372492770 165.876377093527822 0.001531458414063 + -0.022239116735607 0.001531458414063 164.750963398245574 +Time for calculating local stress components: 19.456 ms +Start calculating stress contributions from kinetic and nonlocal psp. + +Non-local contribution to stress (GPa): + -90.515563421757250 -0.000466154587081 0.005806180679887 + -0.000466154587081 -91.483754947426391 0.000621220606806 + 0.005806180679887 0.000621220606806 -90.929760554074946 + +Kinetic contribution to stress (GPa): + -163.425705249385857 0.000684901449308 0.003768586980859 + 0.000684901449308 -158.909123968144883 0.000525115530891 + 0.003768586980859 0.000525115530891 -161.478374623777711 +Time for calculating nonlocal+kinetic stress components: 0.933 ms + +Electronic contribution to stress (GPa): + -12.203115132098823 0.002217064614617 -0.013736572926213 + 0.002217064614617 -6.492057847555885 0.002677780141433 + -0.013736572926213 0.002677780141433 -9.702570075862027 + + +CELL_TYP: 0 + +[k1_red,k2_red,k3_red] = 0.0000 0.0000 0.0000 +After symmetry reduction, Nkpts_sym = 1 +k1[ 0]: 0.0000, k2[ 0]: 0.0000, k3[ 0]: 0.0000, kptwt[ 0]: 1.000 +Rbmax_x = 15.102261, Rbmax_y = 15.102261, Rbmax_z = 15.102261 +rlen_ex = 74088, nxp = 42, nyp = 42, nzp = 42 +time spent on qsort: 0.110 ms. +time spent on vectorized spline interp: 0.218 ms. +Z = 3,rb_x = 8.531130,rb_y = 8.531130,rb_z = 8.531130,error = 1.800E-09,Bint = -3.0000000018000 +Z = 3,rb_x = 5.245565,rb_y = 5.245565,rb_z = 5.245565,error = 7.114E-06,Bint = -3.0000071136240 +Z = 3,rb_x = 6.888348,rb_y = 6.888348,rb_z = 6.888348,error = 6.071E-07,Bint = -2.9999993928806 +Z = 3,rb_x = 6.066956,rb_y = 6.066956,rb_z = 6.066956,error = 1.221E-05,Bint = -2.9999877859906 +Z = 3,rb_x = 6.477652,rb_y = 6.477652,rb_z = 6.477652,error = 3.531E-06,Bint = -3.0000035314261 +dx = 0.510226, dy = 0.510226, dz = 0.510226, Ncube_x = 14, Ncube_y = 14, Ncube_z = 14 +ityp = 0, converged in 5 iters, err_cur = 6.07E-07, TOL = 1.00E-06, rb = {6.888348, 6.888348, 6.888348}, after proj to grid rb = {7.143165, 7.143165, 7.143165} +time for finding rb using bisection: 0.356 ms. +Start ground-state calculation. + +Computing nearest neighbor distance (5.373 Bohr) takes 0.001 ms + +WARNING: REFERENCE_CUFOFF (0.500000 Bohr) < MESH_SPACING (dx 0.510226 Bohr, dy 0.510226 Bohr, dz 0.510226 Bohr) in SCF#13 +Calculating electron density ... +Finding atoms that influence the local process domain ... + +Finding influencing atoms took 0.005 ms +Calculating pseudocharge density ... +the global sum of int_b = -12.0000005600139, sum_int_rho = 11.6712941570229 +PosCharge = 12.000000560014, NegCharge = -11.671294157023, scal_fac = 1.028163663649 +After scaling, int_rho = 12.0000005600140, PosCharge + NegCharge - NetCharge = -4.796e-14 +--Calculate Vref took 0.781 ms +--Calculate rho_guess took 4.163 ms + + integral of b = -12.0000005600139, + int{b} + Nelectron + NetCharge = -5.600e-07, + Esc = -12.4987661936544, + MPI_Allreduce took 0.003 ms + +Calculating b & b_ref took 10.726 ms +Finding atoms that has nonlocal influence on the local process domain ... +rank = 0, time for nonlocal influencing atoms: 0.023 ms + +Finding nonlocal influencing atoms in psi-domain took 0.026 ms +Calculate nonlocal projectors ... +rank = 0, Time for spherical harmonics: 0.026 ms + +Calculating nonlocal projectors in psi-domain took 0.079 ms +Finding atoms that has nonlocal influence on the local process domain ... +rank = 0, time for nonlocal influencing atoms: 0.016 ms + +Finding nonlocal influencing atoms in kptcomm_topo took 0.023 ms +Calculate nonlocal projectors ... +rank = 0, Time for spherical harmonics: 0.023 ms + +Calculating nonlocal projectors in kptcomm_topo took 0.084 ms +Initializing Kohn-Sham orbitals ... +Initializing electron density ... +Start SCF calculation ... +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000056001391, int_rho = 12.00000056001390, int_b + int_rho = -1.243e-14, checking this took 0.005 ms +2-norm of RHS = 37.5868298598239, which took 0.007 ms + +iter_count = 36, r_2norm = 3.457e-04, tol*||rhs|| = 3.759e-04 + +Anderson update took 0.603 ms, out of which F'*F took 0.180 ms; b-Ax took 1.168 ms, out of which Lap took 1.116 ms +Solving Poisson took 2.185 ms +rank = 0, XC calculation took 0.459 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.015 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.000 ms +rank = 0, Veff calculation and Bcast (non-blocking) took 0.024 ms +------------- +SCF iter 1 +------------- + +Time for setting up initial guess for Lanczos: 0.081 ms + +Start Lanczos algorithm ... +Wait for veff to be bcasted took 0.000 ms +rank = 0, One H*x took 0.053 ms + Lanczos iter 14, eigmin = -0.220261889, eigmax = 39.581432202, err_eigmin = 5.116e-05, err_eigmax = 8.859e-03, taking 1.197 ms. +rank = 0, Lanczos took 1.212 ms, eigmin = -0.220261888899, eigmax = 39.977246523654 + + Chebfilt 1, in Chebyshev filtering, lambda_cutoff = 0.493494, lowerbound = -0.320262, upperbound = 39.977247 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (12 columns, degree = 17): 6.406 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.038 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.054 ms +rank = 0, finding HY took 0.380 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 0.047 ms +Rank 0, Project_Hamiltonian used 0.560 ms +Total time for projection: 0.562 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.029 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.012 ms +rank = 0, Solve_Generalized_EigenProblem used 0.077 ms + first calculated eigval = -0.220388351858015 + last calculated eigval = 0.393521049980969 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22038835185801 +lambda[ 2] = 0.08056285154320 +lambda[ 3] = 0.08089143682483 +lambda[ 4] = 0.08105651876241 +lambda[ 5] = 0.12836631223341 +lambda[ 6] = 0.12853810877476 +lambda[ 7] = 0.12859628400426 +lambda[ 8] = 0.38051988831172 +lambda[ 9] = 0.38056791772889 +lambda[ 10] = 0.38102609373208 +lambda[ 11] = 0.39233145394594 +lambda[ 12] = 0.39352104998097 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.099 ms +rank = 0, subspace rotation using ScaLAPACK took 0.086 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.097 ms + +Total time for subspace rotation: 0.098 ms +collect_all_lambda took: 0.002 ms +Calculate Efermi locally took: 0.003 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.129160457201 calculate fermi energy took 0.008 ms +rank = 0, --- Calculate rho: sum over local bands took 0.010 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.000 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.001 ms +rank = 0, Calculating density and magnetization took 8.537 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.005 ms +rank = 0, Transfering density and magnetization took 0.012 ms +Etot = -9.048549590665 +Eband = 0.558232684739 +E1 = 3.024052451830 +E2 = 0.103571629441 +E3 = -4.329398123386 +Exc = -4.354273325156 +Esc = -12.498766193654 +Entropy = -0.003621702369 +dE = 0.000e+00, dEband = 6.050e-05 +rank = 0, Calculating/Estimating energy took 0.058 ms, Etot = -9.048549591, dEtot = 7.407e-05, dEband = 6.050e-05 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0553792184845, which took 0.005 ms + +iter_count = 30, r_2norm = 8.099e-06, tol*||rhs|| = 1.442e-05 + +Anderson update took 0.334 ms, out of which F'*F took 0.233 ms; b-Ax took 1.096 ms, out of which Lap took 1.058 ms +rank = 0, Mixing (+ precond) took 1.824 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000056001391, int_rho = 12.00000056001395, int_b + int_rho = 4.263e-14, checking this took 0.004 ms +2-norm of RHS = 37.5869611468669, which took 0.005 ms + +iter_count = 30, r_2norm = 2.836e-04, tol*||rhs|| = 3.759e-04 + +Anderson update took 0.321 ms, out of which F'*F took 0.143 ms; b-Ax took 0.836 ms, out of which Lap took 0.798 ms +Solving Poisson took 1.410 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.006 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.019 ms + +This SCF took 12.286 ms, scf error = 1.714e-02 +------------- +SCF iter 2 +------------- + + Chebfilt 2, in Chebyshev filtering, lambda_cutoff = 0.493521, lowerbound = -0.220388, upperbound = 39.977247 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (12 columns, degree = 17): 5.481 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.034 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.041 ms +rank = 0, finding HY took 0.345 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 0.043 ms +Rank 0, Project_Hamiltonian used 0.465 ms +Total time for projection: 0.466 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.023 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.004 ms +rank = 0, Solve_Generalized_EigenProblem used 0.078 ms + first calculated eigval = -0.220356754853699 + last calculated eigval = 0.393507450599722 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22035675485370 +lambda[ 2] = 0.08055790755666 +lambda[ 3] = 0.08092534535662 +lambda[ 4] = 0.08106288486685 +lambda[ 5] = 0.12834040600364 +lambda[ 6] = 0.12850097333142 +lambda[ 7] = 0.12872305816648 +lambda[ 8] = 0.38046222198770 +lambda[ 9] = 0.38054557471613 +lambda[ 10] = 0.38064104843196 +lambda[ 11] = 0.39224448607724 +lambda[ 12] = 0.39350745059972 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.087 ms +rank = 0, subspace rotation using ScaLAPACK took 0.039 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.046 ms + +Total time for subspace rotation: 0.046 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.129184270036 calculate fermi energy took 0.005 ms +rank = 0, --- Calculate rho: sum over local bands took 0.009 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.000 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.003 ms +rank = 0, Calculating density and magnetization took 6.144 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.005 ms +rank = 0, Transfering density and magnetization took 0.016 ms +Etot = -9.048341995974 +Eband = 0.558430156383 +E1 = 3.023994911710 +E2 = 0.103515528248 +E3 = -4.329366396787 +Exc = -4.354240739707 +Esc = -12.498766193654 +Entropy = -0.003610999245 +dE = 0.000e+00, dEband = 4.937e-05 +rank = 0, Calculating/Estimating energy took 0.033 ms, Etot = -9.048341996, dEtot = 5.190e-05, dEband = 4.937e-05 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0323005973856, which took 0.005 ms + +iter_count = 36, r_2norm = 1.223e-06, tol*||rhs|| = 8.409e-06 + +Anderson update took 0.387 ms, out of which F'*F took 0.142 ms; b-Ax took 1.116 ms, out of which Lap took 1.072 ms +rank = 0, Mixing (+ precond) took 1.914 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000056001391, int_rho = 12.00000056001397, int_b + int_rho = 5.684e-14, checking this took 0.003 ms +2-norm of RHS = 37.5865868075782, which took 0.004 ms + +iter_count = 30, r_2norm = 8.536e-05, tol*||rhs|| = 3.759e-04 + +Anderson update took 0.295 ms, out of which F'*F took 0.102 ms; b-Ax took 0.663 ms, out of which Lap took 0.611 ms +Solving Poisson took 1.192 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.006 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.018 ms + +This SCF took 9.724 ms, scf error = 1.281e-02 +------------- +SCF iter 3 +------------- + + Chebfilt 3, in Chebyshev filtering, lambda_cutoff = 0.493507, lowerbound = -0.220357, upperbound = 39.977247 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (12 columns, degree = 17): 5.517 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.034 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.045 ms +rank = 0, finding HY took 0.373 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 0.041 ms +Rank 0, Project_Hamiltonian used 0.481 ms +Total time for projection: 0.482 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.023 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.005 ms +rank = 0, Solve_Generalized_EigenProblem used 0.035 ms + first calculated eigval = -0.220357054363720 + last calculated eigval = 0.393497737259097 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22035705436372 +lambda[ 2] = 0.08055364573467 +lambda[ 3] = 0.08092485427706 +lambda[ 4] = 0.08106799039317 +lambda[ 5] = 0.12803092649371 +lambda[ 6] = 0.12865121887251 +lambda[ 7] = 0.12888239783238 +lambda[ 8] = 0.38044987261625 +lambda[ 9] = 0.38053204210921 +lambda[ 10] = 0.38057508889720 +lambda[ 11] = 0.39246404574887 +lambda[ 12] = 0.39349773725910 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.037 ms +rank = 0, subspace rotation using ScaLAPACK took 0.039 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.057 ms + +Total time for subspace rotation: 0.058 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.129204041387 calculate fermi energy took 0.005 ms +rank = 0, --- Calculate rho: sum over local bands took 0.009 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.000 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.001 ms +rank = 0, Calculating density and magnetization took 6.206 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.005 ms +rank = 0, Transfering density and magnetization took 0.006 ms +Etot = -9.048416397362 +Eband = 0.558292733944 +E1 = 3.023968388470 +E2 = 0.103488454220 +E3 = -4.329367121866 +Exc = -4.354246031851 +Esc = -12.498766193654 +Entropy = -0.003543961916 +dE = 0.000e+00, dEband = 3.436e-05 +rank = 0, Calculating/Estimating energy took 0.033 ms, Etot = -9.048416397, dEtot = 1.860e-05, dEband = 3.436e-05 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0098801729272, which took 0.005 ms + +iter_count = 36, r_2norm = 6.553e-07, tol*||rhs|| = 2.572e-06 + +Anderson update took 0.363 ms, out of which F'*F took 0.217 ms; b-Ax took 1.147 ms, out of which Lap took 1.105 ms +rank = 0, Mixing (+ precond) took 1.935 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000056001391, int_rho = 12.00000056001396, int_b + int_rho = 4.796e-14, checking this took 0.003 ms +2-norm of RHS = 37.5867208377844, which took 0.004 ms + +iter_count = 24, r_2norm = 3.264e-04, tol*||rhs|| = 3.759e-04 + +Anderson update took 0.243 ms, out of which F'*F took 0.082 ms; b-Ax took 0.558 ms, out of which Lap took 0.513 ms +Solving Poisson took 0.986 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.006 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.020 ms + +This SCF took 9.592 ms, scf error = 3.227e-02 +------------- +SCF iter 4 +------------- + + Chebfilt 4, in Chebyshev filtering, lambda_cutoff = 0.493498, lowerbound = -0.220357, upperbound = 39.977247 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (12 columns, degree = 17): 5.456 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.033 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.072 ms +rank = 0, finding HY took 0.384 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 0.041 ms +Rank 0, Project_Hamiltonian used 0.535 ms +Total time for projection: 0.536 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.083 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.003 ms +rank = 0, Solve_Generalized_EigenProblem used 0.105 ms + first calculated eigval = -0.220356909837164 + last calculated eigval = 0.393485349919877 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22035690983716 +lambda[ 2] = 0.08055204033179 +lambda[ 3] = 0.08092353366487 +lambda[ 4] = 0.08107021465808 +lambda[ 5] = 0.12838236293807 +lambda[ 6] = 0.12855055440189 +lambda[ 7] = 0.12863118413496 +lambda[ 8] = 0.38044220395288 +lambda[ 9] = 0.38051927390698 +lambda[ 10] = 0.38052468325380 +lambda[ 11] = 0.39229359641451 +lambda[ 12] = 0.39348534991988 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.107 ms +rank = 0, subspace rotation using ScaLAPACK took 0.038 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.061 ms + +Total time for subspace rotation: 0.062 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.129181799504 calculate fermi energy took 0.005 ms +rank = 0, --- Calculate rho: sum over local bands took 0.009 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.000 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.001 ms +rank = 0, Calculating density and magnetization took 6.205 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.005 ms +rank = 0, Transfering density and magnetization took 0.006 ms +Etot = -9.048330593222 +Eband = 0.558448353265 +E1 = 3.023979229239 +E2 = 0.103493306734 +E3 = -4.329364347781 +Exc = -4.354242174732 +Esc = -12.498766193654 +Entropy = -0.003620848386 +dE = 0.000e+00, dEband = 3.890e-05 +rank = 0, Calculating/Estimating energy took 0.028 ms, Etot = -9.048330593, dEtot = 2.145e-05, dEband = 3.890e-05 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0054007665981, which took 0.005 ms + +iter_count = 36, r_2norm = 2.971e-07, tol*||rhs|| = 1.406e-06 + +Anderson update took 0.403 ms, out of which F'*F took 0.166 ms; b-Ax took 0.933 ms, out of which Lap took 0.894 ms +rank = 0, Mixing (+ precond) took 1.849 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000056001391, int_rho = 12.00000056001396, int_b + int_rho = 5.151e-14, checking this took 0.003 ms +2-norm of RHS = 37.5867025587825, which took 0.005 ms + +iter_count = 18, r_2norm = 2.348e-04, tol*||rhs|| = 3.759e-04 + +Anderson update took 0.187 ms, out of which F'*F took 0.062 ms; b-Ax took 0.433 ms, out of which Lap took 0.393 ms +Solving Poisson took 0.767 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.005 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.017 ms + +This SCF took 9.277 ms, scf error = 1.290e-03 +------------- +SCF iter 5 +------------- + + Chebfilt 5, in Chebyshev filtering, lambda_cutoff = 0.493485, lowerbound = -0.220357, upperbound = 39.977247 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (12 columns, degree = 17): 5.427 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.033 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.035 ms +rank = 0, finding HY took 0.349 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 0.043 ms +Rank 0, Project_Hamiltonian used 0.525 ms +Total time for projection: 0.526 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.023 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.003 ms +rank = 0, Solve_Generalized_EigenProblem used 0.040 ms + first calculated eigval = -0.220357049250590 + last calculated eigval = 0.393495424984063 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22035704925059 +lambda[ 2] = 0.08055193196023 +lambda[ 3] = 0.08092402524998 +lambda[ 4] = 0.08106953469638 +lambda[ 5] = 0.12838496001490 +lambda[ 6] = 0.12854670475614 +lambda[ 7] = 0.12863226212585 +lambda[ 8] = 0.38043448107203 +lambda[ 9] = 0.38048499763095 +lambda[ 10] = 0.38051070814376 +lambda[ 11] = 0.39229315075256 +lambda[ 12] = 0.39349542498406 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.042 ms +rank = 0, subspace rotation using ScaLAPACK took 0.039 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.060 ms + +Total time for subspace rotation: 0.060 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.129181697368 calculate fermi energy took 0.005 ms +rank = 0, --- Calculate rho: sum over local bands took 0.009 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.000 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.001 ms +rank = 0, Calculating density and magnetization took 6.116 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.005 ms +rank = 0, Transfering density and magnetization took 0.006 ms +Etot = -9.048330745064 +Eband = 0.558447553538 +E1 = 3.023978083467 +E2 = 0.103491246537 +E3 = -4.329364786944 +Exc = -4.354242730527 +Esc = -12.498766193654 +Entropy = -0.003620998294 +dE = 0.000e+00, dEband = 1.999e-07 +rank = 0, Calculating/Estimating energy took 0.068 ms, Etot = -9.048330745, dEtot = 3.796e-08, dEband = 1.999e-07 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0017534876099, which took 0.005 ms + +iter_count = 36, r_2norm = 8.419e-08, tol*||rhs|| = 4.565e-07 + +Anderson update took 0.368 ms, out of which F'*F took 0.206 ms; b-Ax took 1.057 ms, out of which Lap took 1.013 ms +rank = 0, Mixing (+ precond) took 1.880 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000056001391, int_rho = 12.00000056001395, int_b + int_rho = 4.086e-14, checking this took 0.003 ms +2-norm of RHS = 37.5866561120003, which took 0.004 ms + +iter_count = 18, r_2norm = 1.993e-04, tol*||rhs|| = 3.759e-04 + +Anderson update took 0.186 ms, out of which F'*F took 0.062 ms; b-Ax took 0.431 ms, out of which Lap took 0.411 ms +Solving Poisson took 0.766 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.005 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.018 ms + +This SCF took 9.227 ms, scf error = 2.930e-03 +------------- +SCF iter 6 +------------- + + Chebfilt 6, in Chebyshev filtering, lambda_cutoff = 0.493495, lowerbound = -0.220357, upperbound = 39.977247 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (12 columns, degree = 17): 5.394 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.033 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.035 ms +rank = 0, finding HY took 0.375 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 0.041 ms +Rank 0, Project_Hamiltonian used 0.509 ms +Total time for projection: 0.510 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.018 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.003 ms +rank = 0, Solve_Generalized_EigenProblem used 0.022 ms + first calculated eigval = -0.220357263381829 + last calculated eigval = 0.393469832874904 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22035726338183 +lambda[ 2] = 0.08055211866484 +lambda[ 3] = 0.08092450859945 +lambda[ 4] = 0.08106853782056 +lambda[ 5] = 0.12838647539212 +lambda[ 6] = 0.12854452140259 +lambda[ 7] = 0.12863249010761 +lambda[ 8] = 0.38042789830241 +lambda[ 9] = 0.38045501822235 +lambda[ 10] = 0.38050149880633 +lambda[ 11] = 0.39228951469751 +lambda[ 12] = 0.39346983287490 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.024 ms +rank = 0, subspace rotation using ScaLAPACK took 0.038 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.044 ms + +Total time for subspace rotation: 0.045 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.129181521348 calculate fermi energy took 0.005 ms +rank = 0, --- Calculate rho: sum over local bands took 0.009 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.000 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.001 ms +rank = 0, Calculating density and magnetization took 6.031 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.005 ms +rank = 0, Transfering density and magnetization took 0.006 ms +Etot = -9.048329970453 +Eband = 0.558446094157 +E1 = 3.023975519016 +E2 = 0.103485669232 +E3 = -4.329363843024 +Exc = -4.354242462442 +Esc = -12.498766193654 +Entropy = -0.003621101322 +dE = 0.000e+00, dEband = 3.648e-07 +rank = 0, Calculating/Estimating energy took 0.060 ms, Etot = -9.048329970, dEtot = 1.937e-07, dEband = 3.648e-07 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0003376639253, which took 0.005 ms + +iter_count = 36, r_2norm = 3.998e-08, tol*||rhs|| = 8.790e-08 + +Anderson update took 0.463 ms, out of which F'*F took 0.147 ms; b-Ax took 1.129 ms, out of which Lap took 1.087 ms +rank = 0, Mixing (+ precond) took 2.014 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000056001391, int_rho = 12.00000056001395, int_b + int_rho = 3.730e-14, checking this took 0.003 ms +2-norm of RHS = 37.5866502499563, which took 0.005 ms + +iter_count = 6, r_2norm = 2.662e-04, tol*||rhs|| = 3.759e-04 + +Anderson update took 0.061 ms, out of which F'*F took 0.042 ms; b-Ax took 0.178 ms, out of which Lap took 0.170 ms +Solving Poisson took 0.354 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.005 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.015 ms + +This SCF took 8.867 ms, scf error = 1.695e-04 +The last 12 occupations of kpoints #1 are (Nelectron = 12): +lambda[ 1] = -0.22035726338183, occ[ 1] = 2.00000000000000 +lambda[ 2] = 0.08055211866484, occ[ 2] = 2.00000000000000 +lambda[ 3] = 0.08092450859945, occ[ 3] = 2.00000000000000 +lambda[ 4] = 0.08106853782056, occ[ 4] = 2.00000000000000 +lambda[ 5] = 0.12838647539212, occ[ 5] = 1.39560367318305 +lambda[ 6] = 0.12854452140259, occ[ 6] = 1.32322823737371 +lambda[ 7] = 0.12863249010761, occ[ 7] = 1.28116864945721 +lambda[ 8] = 0.38042789830241, occ[ 8] = 0.00000000000000 +lambda[ 9] = 0.38045501822235, occ[ 9] = 0.00000000000000 +lambda[ 10] = 0.38050149880633, occ[ 10] = 0.00000000000000 +lambda[ 11] = 0.39228951469751, occ[ 11] = 0.00000000000000 +lambda[ 12] = 0.39346983287490, occ[ 12] = 0.00000000000000 + +k = [0.000, 0.000, 0.000] +Occupation of state 11 (90%) = 0.000000000000000. +Occupation of state 12 (100%) = 0.000000000000000. +Start calculating local components of forces ... +time for sorting and interpolate pseudopotential: 0.357 ms, time for Allreduce/Reduce: 0.000 ms +Time for calculating local force components: 5.172 ms +Start Calculating nonlocal forces +force_nloc = + -0.00130980600138 0.00021487369922 -0.00077004957690 + -0.00316048919930 0.00013930977012 -0.00010115503368 + 0.00140893262475 -0.00058823352302 0.00018239737538 + 0.00253179075994 -0.00006339148508 -0.00136819489491 +force_loc = + 0.00092197480209 -0.00000303379942 0.00082245518096 + 0.00250713290217 -0.00010615954922 -0.00005600544489 + -0.00106650354484 0.00031843664351 -0.00019420792349 + -0.00184515057230 0.00003808001474 0.00123012191287 +Time for calculating nonlocal force components: 0.407 ms +forces_xc: + 0.00006962041995 -0.00004512221878 0.00001945630872 + 0.00019260781528 0.00000029365434 0.00011177555167 + -0.00005121461874 0.00007340125567 0.00005324446915 + -0.00017936936778 0.00001549368423 0.00007861259849 +Time for calculating XC forces components: 13.622 ms + Cartesian force = + -0.00032309228429 0.00016823064445 0.00006974928194 + -0.00046562998681 0.00003495683866 -0.00004749755774 + 0.00028633295621 -0.00019488266042 0.00003932129019 + 0.00050238931490 -0.00000830482269 -0.00006157301439 +Start calculating exchange-correlation components of stress ... +Start calculating NLCC exchange-correlation components of stress ... +time for sorting and interpolate pseudopotential: 0.768 ms, time for Allreduce/Reduce: 0.001 ms +NLCC XC contribution to stress (GPa): + 79.164869300546414 -0.000518676676355 -0.000893352378224 + -0.000518676676355 79.298695616759574 -0.000182552372793 + -0.000893352378224 -0.000182552372793 79.248384411336403 + +XC contribution to stress (GPa): + 77.892677888589546 -0.000449427804636 -0.000706037711953 + -0.000449427804636 78.011961632016522 -0.000153326886433 + -0.000706037711953 -0.000153326886433 77.966728423441950 +Time for calculating exchange-correlation stress components: 14.144 ms +Start calculating local components of stress ... +time for sorting and interpolate pseudopotential: 0.753 ms, time for Allreduce/Reduce: 0.000 ms + +Electrostatics contribution to stress (GPa): + 163.752819540752938 -0.009046782292077 -0.030932687505827 + -0.009046782292077 165.709485063047111 -0.004172308191651 + -0.030932687505827 -0.004172308191651 165.005459223663394 +Time for calculating local stress components: 19.443 ms +Start calculating stress contributions from kinetic and nonlocal psp. + +Non-local contribution to stress (GPa): + -90.414567103969659 0.001887643075127 0.005196852500472 + 0.001887643075127 -91.392683753442498 0.000620328425559 + 0.005196852500472 0.000620328425559 -91.053056537570001 + +Kinetic contribution to stress (GPa): + -163.667054527995589 0.000277515142147 0.001805730588280 + 0.000277515142147 -159.275467209399721 0.000162089349880 + 0.001805730588280 0.000162089349880 -160.864491077667196 +Time for calculating nonlocal+kinetic stress components: 0.925 ms + +Electronic contribution to stress (GPa): + -12.436124202622752 -0.007331051879439 -0.024636142129028 + -0.007331051879439 -6.946704267778599 -0.003543217302646 + -0.024636142129028 -0.003543217302646 -8.945359968131870 + + +CELL_TYP: 0 + +[k1_red,k2_red,k3_red] = 0.0000 0.0000 0.0000 +After symmetry reduction, Nkpts_sym = 1 +k1[ 0]: 0.0000, k2[ 0]: 0.0000, k3[ 0]: 0.0000, kptwt[ 0]: 1.000 +Rbmax_x = 15.102261, Rbmax_y = 15.102261, Rbmax_z = 15.102261 +rlen_ex = 74088, nxp = 42, nyp = 42, nzp = 42 +time spent on qsort: 0.138 ms. +time spent on vectorized spline interp: 0.259 ms. +Z = 3,rb_x = 8.531130,rb_y = 8.531130,rb_z = 8.531130,error = 1.800E-09,Bint = -3.0000000018000 +Z = 3,rb_x = 5.245565,rb_y = 5.245565,rb_z = 5.245565,error = 7.114E-06,Bint = -3.0000071136240 +Z = 3,rb_x = 6.888348,rb_y = 6.888348,rb_z = 6.888348,error = 6.071E-07,Bint = -2.9999993928806 +Z = 3,rb_x = 6.066956,rb_y = 6.066956,rb_z = 6.066956,error = 1.221E-05,Bint = -2.9999877859906 +Z = 3,rb_x = 6.477652,rb_y = 6.477652,rb_z = 6.477652,error = 3.531E-06,Bint = -3.0000035314261 +dx = 0.510226, dy = 0.510226, dz = 0.510226, Ncube_x = 14, Ncube_y = 14, Ncube_z = 14 +ityp = 0, converged in 5 iters, err_cur = 6.07E-07, TOL = 1.00E-06, rb = {6.888348, 6.888348, 6.888348}, after proj to grid rb = {7.143165, 7.143165, 7.143165} +time for finding rb using bisection: 0.369 ms. +Start ground-state calculation. + +Computing nearest neighbor distance (5.374 Bohr) takes 0.001 ms + +WARNING: REFERENCE_CUFOFF (0.500000 Bohr) < MESH_SPACING (dx 0.510226 Bohr, dy 0.510226 Bohr, dz 0.510226 Bohr) in SCF#14 +Calculating electron density ... +Finding atoms that influence the local process domain ... + +Finding influencing atoms took 0.005 ms +Calculating pseudocharge density ... +the global sum of int_b = -12.0000005596346, sum_int_rho = 11.6713567290699 +PosCharge = 12.000000559635, NegCharge = -11.671356729070, scal_fac = 1.028158151464 +After scaling, int_rho = 12.0000005596346, PosCharge + NegCharge - NetCharge = -8.882e-15 +--Calculate Vref took 0.695 ms +--Calculate rho_guess took 3.672 ms + + integral of b = -12.0000005596346, + int{b} + Nelectron + NetCharge = -5.596e-07, + Esc = -12.4987671895402, + MPI_Allreduce took 0.004 ms + +Calculating b & b_ref took 9.378 ms +Finding atoms that has nonlocal influence on the local process domain ... +rank = 0, time for nonlocal influencing atoms: 0.024 ms + +Finding nonlocal influencing atoms in psi-domain took 0.051 ms +Calculate nonlocal projectors ... +rank = 0, Time for spherical harmonics: 0.027 ms + +Calculating nonlocal projectors in psi-domain took 0.085 ms +Finding atoms that has nonlocal influence on the local process domain ... +rank = 0, time for nonlocal influencing atoms: 0.021 ms + +Finding nonlocal influencing atoms in kptcomm_topo took 0.029 ms +Calculate nonlocal projectors ... +rank = 0, Time for spherical harmonics: 0.023 ms + +Calculating nonlocal projectors in kptcomm_topo took 0.070 ms +Initializing Kohn-Sham orbitals ... +Initializing electron density ... +Start SCF calculation ... +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000055963458, int_rho = 12.00000055963458, int_b + int_rho = -1.776e-15, checking this took 0.005 ms +2-norm of RHS = 37.5868385916723, which took 0.006 ms + +iter_count = 30, r_2norm = 2.475e-04, tol*||rhs|| = 3.759e-04 + +Anderson update took 0.447 ms, out of which F'*F took 0.232 ms; b-Ax took 0.985 ms, out of which Lap took 0.942 ms +Solving Poisson took 1.836 ms +rank = 0, XC calculation took 0.498 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.017 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.000 ms +rank = 0, Veff calculation and Bcast (non-blocking) took 0.028 ms +------------- +SCF iter 1 +------------- + +Time for setting up initial guess for Lanczos: 0.040 ms + +Start Lanczos algorithm ... +Wait for veff to be bcasted took 0.000 ms +rank = 0, One H*x took 0.051 ms + Lanczos iter 14, eigmin = -0.220235349, eigmax = 39.582286178, err_eigmin = 4.885e-05, err_eigmax = 8.808e-03, taking 1.057 ms. +rank = 0, Lanczos took 1.073 ms, eigmin = -0.220235348925, eigmax = 39.978109039952 + + Chebfilt 1, in Chebyshev filtering, lambda_cutoff = 0.493470, lowerbound = -0.320235, upperbound = 39.978109 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (12 columns, degree = 17): 6.205 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.039 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.045 ms +rank = 0, finding HY took 0.415 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 0.045 ms +Rank 0, Project_Hamiltonian used 0.525 ms +Total time for projection: 0.527 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.135 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.012 ms +rank = 0, Solve_Generalized_EigenProblem used 0.158 ms + first calculated eigval = -0.220350085512593 + last calculated eigval = 0.393456458060438 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22035008551259 +lambda[ 2] = 0.08051890192201 +lambda[ 3] = 0.08093486632963 +lambda[ 4] = 0.08108936052964 +lambda[ 5] = 0.12838962153755 +lambda[ 6] = 0.12854917972237 +lambda[ 7] = 0.12864325373332 +lambda[ 8] = 0.38041504490481 +lambda[ 9] = 0.38042114762942 +lambda[ 10] = 0.38046619041969 +lambda[ 11] = 0.39230457958038 +lambda[ 12] = 0.39345645806044 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.160 ms +rank = 0, subspace rotation using ScaLAPACK took 0.041 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.063 ms + +Total time for subspace rotation: 0.064 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.003 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.129187815778 calculate fermi energy took 0.007 ms +rank = 0, --- Calculate rho: sum over local bands took 0.047 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.001 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.001 ms +rank = 0, Calculating density and magnetization took 8.202 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.007 ms +rank = 0, Transfering density and magnetization took 0.008 ms +Etot = -9.048377183286 +Eband = 0.558480295286 +E1 = 3.023946581131 +E2 = 0.103537514937 +E3 = -4.329363574713 +Exc = -4.354242247711 +Esc = -12.498767189540 +Entropy = -0.003620682228 +dE = 0.000e+00, dEband = 8.550e-06 +rank = 0, Calculating/Estimating energy took 0.037 ms, Etot = -9.048377183, dEtot = 1.180e-05, dEband = 8.550e-06 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0115371243877, which took 0.005 ms + +iter_count = 30, r_2norm = 1.540e-06, tol*||rhs|| = 3.003e-06 + +Anderson update took 0.340 ms, out of which F'*F took 0.148 ms; b-Ax took 0.889 ms, out of which Lap took 0.854 ms +rank = 0, Mixing (+ precond) took 1.573 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000055963458, int_rho = 12.00000055963459, int_b + int_rho = 8.882e-15, checking this took 0.004 ms +2-norm of RHS = 37.5871899044693, which took 0.005 ms + +iter_count = 24, r_2norm = 2.519e-04, tol*||rhs|| = 3.759e-04 + +Anderson update took 0.370 ms, out of which F'*F took 0.092 ms; b-Ax took 0.719 ms, out of which Lap took 0.632 ms +Solving Poisson took 1.304 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.007 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.023 ms + +This SCF took 11.592 ms, scf error = 3.962e-03 +------------- +SCF iter 2 +------------- + + Chebfilt 2, in Chebyshev filtering, lambda_cutoff = 0.493456, lowerbound = -0.220350, upperbound = 39.978109 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (12 columns, degree = 17): 5.638 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.034 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.046 ms +rank = 0, finding HY took 0.429 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 0.041 ms +Rank 0, Project_Hamiltonian used 0.548 ms +Total time for projection: 0.549 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.022 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.005 ms +rank = 0, Solve_Generalized_EigenProblem used 0.029 ms + first calculated eigval = -0.220356542537442 + last calculated eigval = 0.393453685018404 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22035654253744 +lambda[ 2] = 0.08051914683634 +lambda[ 3] = 0.08093008246917 +lambda[ 4] = 0.08108480512033 +lambda[ 5] = 0.12838040182062 +lambda[ 6] = 0.12854748062373 +lambda[ 7] = 0.12864030701608 +lambda[ 8] = 0.38040128792249 +lambda[ 9] = 0.38041693722913 +lambda[ 10] = 0.38046948606184 +lambda[ 11] = 0.39231858103754 +lambda[ 12] = 0.39345368501840 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.069 ms +rank = 0, subspace rotation using ScaLAPACK took 0.038 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.054 ms + +Total time for subspace rotation: 0.054 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.129183304064 calculate fermi energy took 0.005 ms +rank = 0, --- Calculate rho: sum over local bands took 0.009 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.000 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.001 ms +rank = 0, Calculating density and magnetization took 6.383 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.005 ms +rank = 0, Transfering density and magnetization took 0.006 ms +Etot = -9.048365439694 +Eband = 0.558429875203 +E1 = 3.024009264882 +E2 = 0.103543725291 +E3 = -4.329343932623 +Exc = -4.354217326889 +Esc = -12.498767189540 +Entropy = -0.003620270682 +dE = 0.000e+00, dEband = 1.261e-05 +rank = 0, Calculating/Estimating energy took 0.034 ms, Etot = -9.048365440, dEtot = 2.936e-06, dEband = 1.261e-05 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0074773876083, which took 0.005 ms + +iter_count = 36, r_2norm = 3.036e-07, tol*||rhs|| = 1.947e-06 + +Anderson update took 0.355 ms, out of which F'*F took 0.171 ms; b-Ax took 1.030 ms, out of which Lap took 0.988 ms +rank = 0, Mixing (+ precond) took 1.888 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000055963458, int_rho = 12.00000055963459, int_b + int_rho = 5.329e-15, checking this took 0.004 ms +2-norm of RHS = 37.5873733865716, which took 0.005 ms + +iter_count = 24, r_2norm = 1.214e-04, tol*||rhs|| = 3.759e-04 + +Anderson update took 0.564 ms, out of which F'*F took 0.084 ms; b-Ax took 0.606 ms, out of which Lap took 0.579 ms +Solving Poisson took 1.424 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.006 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.018 ms + +This SCF took 10.235 ms, scf error = 3.286e-03 +------------- +SCF iter 3 +------------- + + Chebfilt 3, in Chebyshev filtering, lambda_cutoff = 0.493454, lowerbound = -0.220357, upperbound = 39.978109 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (12 columns, degree = 17): 5.630 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.033 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.035 ms +rank = 0, finding HY took 0.334 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 0.059 ms +Rank 0, Project_Hamiltonian used 0.449 ms +Total time for projection: 0.451 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.022 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.004 ms +rank = 0, Solve_Generalized_EigenProblem used 0.034 ms + first calculated eigval = -0.220356538465022 + last calculated eigval = 0.393425809059008 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22035653846502 +lambda[ 2] = 0.08051942528247 +lambda[ 3] = 0.08092975707226 +lambda[ 4] = 0.08108455770168 +lambda[ 5] = 0.12837199090690 +lambda[ 6] = 0.12851896044453 +lambda[ 7] = 0.12867696948734 +lambda[ 8] = 0.38038359452678 +lambda[ 9] = 0.38041605837333 +lambda[ 10] = 0.38046807255780 +lambda[ 11] = 0.39225691875038 +lambda[ 12] = 0.39342580905901 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.035 ms +rank = 0, subspace rotation using ScaLAPACK took 0.037 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.048 ms + +Total time for subspace rotation: 0.048 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.129183875435 calculate fermi energy took 0.005 ms +rank = 0, --- Calculate rho: sum over local bands took 0.009 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.000 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.001 ms +rank = 0, Calculating density and magnetization took 6.229 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.005 ms +rank = 0, Transfering density and magnetization took 0.006 ms +Etot = -9.048368775766 +Eband = 0.558423301295 +E1 = 3.024023302816 +E2 = 0.103560122285 +E3 = -4.329343939225 +Exc = -4.354214568910 +Esc = -12.498767189540 +Entropy = -0.003617438368 +dE = 0.000e+00, dEband = 1.643e-06 +rank = 0, Calculating/Estimating energy took 0.032 ms, Etot = -9.048368776, dEtot = 8.340e-07, dEband = 1.643e-06 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0022935348498, which took 0.005 ms + +iter_count = 36, r_2norm = 1.842e-07, tol*||rhs|| = 5.971e-07 + +Anderson update took 0.527 ms, out of which F'*F took 0.146 ms; b-Ax took 1.051 ms, out of which Lap took 1.008 ms +rank = 0, Mixing (+ precond) took 2.044 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000055963458, int_rho = 12.00000055963459, int_b + int_rho = 8.882e-15, checking this took 0.003 ms +2-norm of RHS = 37.5874205901096, which took 0.005 ms + +iter_count = 18, r_2norm = 2.971e-04, tol*||rhs|| = 3.759e-04 + +Anderson update took 0.279 ms, out of which F'*F took 0.101 ms; b-Ax took 0.438 ms, out of which Lap took 0.417 ms +Solving Poisson took 0.933 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.006 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.023 ms + +This SCF took 9.660 ms, scf error = 7.826e-03 +------------- +SCF iter 4 +------------- + + Chebfilt 4, in Chebyshev filtering, lambda_cutoff = 0.493426, lowerbound = -0.220357, upperbound = 39.978109 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (12 columns, degree = 17): 5.429 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.034 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.036 ms +rank = 0, finding HY took 0.341 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 0.075 ms +Rank 0, Project_Hamiltonian used 0.498 ms +Total time for projection: 0.499 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.019 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.003 ms +rank = 0, Solve_Generalized_EigenProblem used 0.036 ms + first calculated eigval = -0.220356653439792 + last calculated eigval = 0.393426743876993 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22035665343979 +lambda[ 2] = 0.08052005493116 +lambda[ 3] = 0.08092957363412 +lambda[ 4] = 0.08108396265164 +lambda[ 5] = 0.12838762575948 +lambda[ 6] = 0.12854547080180 +lambda[ 7] = 0.12863432936001 +lambda[ 8] = 0.38036958079791 +lambda[ 9] = 0.38041528701106 +lambda[ 10] = 0.38046639041403 +lambda[ 11] = 0.39229960437142 +lambda[ 12] = 0.39342674387699 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.038 ms +rank = 0, subspace rotation using ScaLAPACK took 0.038 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.045 ms + +Total time for subspace rotation: 0.046 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.038 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.129182842588 calculate fermi energy took 0.047 ms +rank = 0, --- Calculate rho: sum over local bands took 0.009 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.000 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.001 ms +rank = 0, Calculating density and magnetization took 6.099 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.005 ms +rank = 0, Transfering density and magnetization took 0.012 ms +Etot = -9.048363293104 +Eband = 0.558429350094 +E1 = 3.024028837136 +E2 = 0.103563241148 +E3 = -4.329341283779 +Exc = -4.354211266283 +Esc = -12.498767189540 +Entropy = -0.003621067141 +dE = 0.000e+00, dEband = 1.512e-06 +rank = 0, Calculating/Estimating energy took 0.032 ms, Etot = -9.048363293, dEtot = 1.371e-06, dEband = 1.512e-06 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0008046772657, which took 0.005 ms + +iter_count = 36, r_2norm = 5.711e-08, tol*||rhs|| = 2.095e-07 + +Anderson update took 0.392 ms, out of which F'*F took 0.179 ms; b-Ax took 1.073 ms, out of which Lap took 1.031 ms +rank = 0, Mixing (+ precond) took 1.876 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000055963458, int_rho = 12.00000055963459, int_b + int_rho = 1.066e-14, checking this took 0.003 ms +2-norm of RHS = 37.5874580663378, which took 0.005 ms + +iter_count = 12, r_2norm = 2.089e-04, tol*||rhs|| = 3.759e-04 + +Anderson update took 0.145 ms, out of which F'*F took 0.068 ms; b-Ax took 0.359 ms, out of which Lap took 0.345 ms +Solving Poisson took 0.622 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.005 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.016 ms + +This SCF took 9.106 ms, scf error = 1.805e-04 +The last 12 occupations of kpoints #1 are (Nelectron = 12): +lambda[ 1] = -0.22035665343979, occ[ 1] = 2.00000000000000 +lambda[ 2] = 0.08052005493116, occ[ 2] = 2.00000000000000 +lambda[ 3] = 0.08092957363412, occ[ 3] = 2.00000000000000 +lambda[ 4] = 0.08108396265164, occ[ 4] = 2.00000000000000 +lambda[ 5] = 0.12838762575948, occ[ 5] = 1.39567952521663 +lambda[ 6] = 0.12854547080180, occ[ 6] = 1.32340347724854 +lambda[ 7] = 0.12863432936001, occ[ 7] = 1.28091755716943 +lambda[ 8] = 0.38036958079791, occ[ 8] = 0.00000000000000 +lambda[ 9] = 0.38041528701106, occ[ 9] = 0.00000000000000 +lambda[ 10] = 0.38046639041403, occ[ 10] = 0.00000000000000 +lambda[ 11] = 0.39229960437142, occ[ 11] = 0.00000000000000 +lambda[ 12] = 0.39342674387699, occ[ 12] = 0.00000000000000 + +k = [0.000, 0.000, 0.000] +Occupation of state 11 (90%) = 0.000000000000000. +Occupation of state 12 (100%) = 0.000000000000000. +Start calculating local components of forces ... +time for sorting and interpolate pseudopotential: 0.355 ms, time for Allreduce/Reduce: 0.000 ms +Time for calculating local force components: 5.221 ms +Start Calculating nonlocal forces +force_nloc = + -0.00100507622828 -0.00019795425975 -0.00062257285616 + -0.00287308738985 0.00028195603687 -0.00006120519215 + 0.00104932444883 -0.00035607921857 0.00028442062695 + 0.00224203780511 -0.00004308731969 -0.00162456183271 +force_loc = + 0.00075099109349 0.00016563279207 0.00075404920302 + 0.00235017496132 -0.00016805674598 -0.00008498038023 + -0.00086851786517 0.00023919397508 -0.00024567268917 + -0.00168715316674 0.00003512042406 0.00133877232393 +Time for calculating nonlocal force components: 0.387 ms +forces_xc: + 0.00002148803582 0.00001868739781 -0.00000123014356 + 0.00014590370703 -0.00001527783854 0.00010644636404 + -0.00000035680970 0.00003643014913 0.00004004029149 + -0.00013718308470 0.00001159301780 0.00011946823642 +Time for calculating XC forces components: 13.596 ms + Cartesian force = + -0.00022973347576 -0.00001567367244 0.00012950271533 + -0.00037414509829 0.00009658184977 -0.00004048269630 + 0.00018331339716 -0.00008249469693 0.00007804474130 + 0.00042056517688 0.00000158651960 -0.00016706476033 +Start calculating exchange-correlation components of stress ... +Start calculating NLCC exchange-correlation components of stress ... +time for sorting and interpolate pseudopotential: 0.759 ms, time for Allreduce/Reduce: 0.000 ms +NLCC XC contribution to stress (GPa): + 79.162757335177673 -0.000130783528165 -0.001037514578060 + -0.000130783528165 79.299205398833791 -0.000074757011473 + -0.001037514578060 -0.000074757011473 79.247577829872824 + +XC contribution to stress (GPa): + 77.891012509451556 -0.000121731580540 -0.000830548176505 + -0.000121731580540 78.012900890379683 -0.000061454140839 + -0.000830548176505 -0.000061454140839 77.966490973839271 +Time for calculating exchange-correlation stress components: 14.112 ms +Start calculating local components of stress ... +time for sorting and interpolate pseudopotential: 0.752 ms, time for Allreduce/Reduce: 0.001 ms + +Electrostatics contribution to stress (GPa): + 163.754678721127107 -0.001727760434908 -0.033321685719945 + -0.001727760434908 165.722055893008985 -0.001407207404630 + -0.033321685719945 -0.001407207404630 164.998420151211832 +Time for calculating local stress components: 19.395 ms +Start calculating stress contributions from kinetic and nonlocal psp. + +Non-local contribution to stress (GPa): + -90.422422383159429 0.000408238985070 0.005911695411709 + 0.000408238985070 -91.390799247320317 0.000506162783531 + 0.005911695411709 0.000506162783531 -91.044509367598835 + +Kinetic contribution to stress (GPa): + -163.664528265128411 0.000411708692664 0.001915490605550 + 0.000411708692664 -159.258802067500852 0.000228050491883 + 0.001915490605550 0.000228050491883 -160.878428267423089 +Time for calculating nonlocal+kinetic stress components: 0.943 ms + +Electronic contribution to stress (GPa): + -12.441259417709171 -0.001029544337714 -0.026325047879191 + -0.001029544337714 -6.914644531432487 -0.000734448270056 + -0.026325047879191 -0.000734448270056 -8.958026509970846 + + +CELL_TYP: 0 + +[k1_red,k2_red,k3_red] = 0.0000 0.0000 0.0000 +After symmetry reduction, Nkpts_sym = 1 +k1[ 0]: 0.0000, k2[ 0]: 0.0000, k3[ 0]: 0.0000, kptwt[ 0]: 1.000 +Rbmax_x = 15.102261, Rbmax_y = 15.102261, Rbmax_z = 15.102261 +rlen_ex = 74088, nxp = 42, nyp = 42, nzp = 42 +time spent on qsort: 0.115 ms. +time spent on vectorized spline interp: 0.255 ms. +Z = 3,rb_x = 8.531130,rb_y = 8.531130,rb_z = 8.531130,error = 1.800E-09,Bint = -3.0000000018000 +Z = 3,rb_x = 5.245565,rb_y = 5.245565,rb_z = 5.245565,error = 7.114E-06,Bint = -3.0000071136240 +Z = 3,rb_x = 6.888348,rb_y = 6.888348,rb_z = 6.888348,error = 6.071E-07,Bint = -2.9999993928806 +Z = 3,rb_x = 6.066956,rb_y = 6.066956,rb_z = 6.066956,error = 1.221E-05,Bint = -2.9999877859906 +Z = 3,rb_x = 6.477652,rb_y = 6.477652,rb_z = 6.477652,error = 3.531E-06,Bint = -3.0000035314261 +dx = 0.510226, dy = 0.510226, dz = 0.510226, Ncube_x = 14, Ncube_y = 14, Ncube_z = 14 +ityp = 0, converged in 5 iters, err_cur = 6.07E-07, TOL = 1.00E-06, rb = {6.888348, 6.888348, 6.888348}, after proj to grid rb = {7.143165, 7.143165, 7.143165} +time for finding rb using bisection: 0.317 ms. +Start ground-state calculation. + +Computing nearest neighbor distance (5.375 Bohr) takes 0.001 ms + +WARNING: REFERENCE_CUFOFF (0.500000 Bohr) < MESH_SPACING (dx 0.510226 Bohr, dy 0.510226 Bohr, dz 0.510226 Bohr) in SCF#15 +Calculating electron density ... +Finding atoms that influence the local process domain ... + +Finding influencing atoms took 0.005 ms +Calculating pseudocharge density ... +the global sum of int_b = -12.0000005581802, sum_int_rho = 11.6712286595582 +PosCharge = 12.000000558180, NegCharge = -11.671228659558, scal_fac = 1.028169433417 +After scaling, int_rho = 12.0000005581802, PosCharge + NegCharge - NetCharge = -2.309e-14 +--Calculate Vref took 0.754 ms +--Calculate rho_guess took 3.960 ms + + integral of b = -12.0000005581802, + int{b} + Nelectron + NetCharge = -5.582e-07, + Esc = -12.4987681271983, + MPI_Allreduce took 0.003 ms + +Calculating b & b_ref took 10.312 ms +Finding atoms that has nonlocal influence on the local process domain ... +rank = 0, time for nonlocal influencing atoms: 0.025 ms + +Finding nonlocal influencing atoms in psi-domain took 0.035 ms +Calculate nonlocal projectors ... +rank = 0, Time for spherical harmonics: 0.030 ms + +Calculating nonlocal projectors in psi-domain took 0.084 ms +Finding atoms that has nonlocal influence on the local process domain ... +rank = 0, time for nonlocal influencing atoms: 0.020 ms + +Finding nonlocal influencing atoms in kptcomm_topo took 0.021 ms +Calculate nonlocal projectors ... +rank = 0, Time for spherical harmonics: 0.107 ms + +Calculating nonlocal projectors in kptcomm_topo took 0.167 ms +Initializing Kohn-Sham orbitals ... +Initializing electron density ... +Start SCF calculation ... +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000055818020, int_rho = 12.00000055818015, int_b + int_rho = -4.974e-14, checking this took 0.005 ms +2-norm of RHS = 37.5876150538705, which took 0.006 ms + +iter_count = 30, r_2norm = 1.661e-04, tol*||rhs|| = 3.759e-04 + +Anderson update took 0.486 ms, out of which F'*F took 0.129 ms; b-Ax took 0.986 ms, out of which Lap took 0.943 ms +Solving Poisson took 1.948 ms +rank = 0, XC calculation took 0.397 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.043 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.000 ms +rank = 0, Veff calculation and Bcast (non-blocking) took 0.059 ms +------------- +SCF iter 1 +------------- + +Time for setting up initial guess for Lanczos: 0.037 ms + +Start Lanczos algorithm ... +Wait for veff to be bcasted took 0.000 ms +rank = 0, One H*x took 0.046 ms + Lanczos iter 14, eigmin = -0.220235271, eigmax = 39.582325950, err_eigmin = 4.890e-05, err_eigmax = 8.804e-03, taking 1.014 ms. +rank = 0, Lanczos took 1.031 ms, eigmin = -0.220235271067, eigmax = 39.978149209237 + + Chebfilt 1, in Chebyshev filtering, lambda_cutoff = 0.493427, lowerbound = -0.320235, upperbound = 39.978149 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (12 columns, degree = 17): 6.662 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.038 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.045 ms +rank = 0, finding HY took 0.391 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 0.046 ms +Rank 0, Project_Hamiltonian used 0.510 ms +Total time for projection: 0.511 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.076 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.012 ms +rank = 0, Solve_Generalized_EigenProblem used 0.098 ms + first calculated eigval = -0.220350602004322 + last calculated eigval = 0.393417337010946 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22035060200432 +lambda[ 2] = 0.08049070800179 +lambda[ 3] = 0.08093702023453 +lambda[ 4] = 0.08109573865471 +lambda[ 5] = 0.12839171043102 +lambda[ 6] = 0.12854684459413 +lambda[ 7] = 0.12864497330315 +lambda[ 8] = 0.38036515141362 +lambda[ 9] = 0.38040963328959 +lambda[ 10] = 0.38045043239631 +lambda[ 11] = 0.39230556036575 +lambda[ 12] = 0.39341733701095 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.100 ms +rank = 0, subspace rotation using ScaLAPACK took 0.042 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.073 ms + +Total time for subspace rotation: 0.074 ms +collect_all_lambda took: 0.002 ms +Calculate Efermi locally took: 0.004 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.129188288506 calculate fermi energy took 0.018 ms +rank = 0, --- Calculate rho: sum over local bands took 0.010 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.000 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.001 ms +rank = 0, Calculating density and magnetization took 8.545 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.005 ms +rank = 0, Transfering density and magnetization took 0.006 ms +Etot = -9.048406099845 +Eband = 0.558442015947 +E1 = 3.024012377969 +E2 = 0.103602173616 +E3 = -4.329341128170 +Exc = -4.354210584273 +Esc = -12.498768127198 +Entropy = -0.003620736844 +dE = 0.000e+00, dEband = 3.166e-06 +rank = 0, Calculating/Estimating energy took 0.123 ms, Etot = -9.048406100, dEtot = 1.070e-05, dEband = 3.166e-06 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0083840611908, which took 0.006 ms + +iter_count = 30, r_2norm = 1.104e-06, tol*||rhs|| = 2.183e-06 + +Anderson update took 0.421 ms, out of which F'*F took 0.133 ms; b-Ax took 1.083 ms, out of which Lap took 0.989 ms +rank = 0, Mixing (+ precond) took 1.868 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000055818020, int_rho = 12.00000055818023, int_b + int_rho = 2.309e-14, checking this took 0.005 ms +2-norm of RHS = 37.5880546621323, which took 0.005 ms + +iter_count = 24, r_2norm = 1.667e-04, tol*||rhs|| = 3.759e-04 + +Anderson update took 0.315 ms, out of which F'*F took 0.084 ms; b-Ax took 0.665 ms, out of which Lap took 0.541 ms +Solving Poisson took 1.237 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.006 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.017 ms + +This SCF took 12.212 ms, scf error = 3.016e-03 +------------- +SCF iter 2 +------------- + + Chebfilt 2, in Chebyshev filtering, lambda_cutoff = 0.493417, lowerbound = -0.220351, upperbound = 39.978149 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (12 columns, degree = 17): 5.433 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.034 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.043 ms +rank = 0, finding HY took 0.333 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 0.041 ms +Rank 0, Project_Hamiltonian used 0.433 ms +Total time for projection: 0.434 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.063 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.005 ms +rank = 0, Solve_Generalized_EigenProblem used 0.087 ms + first calculated eigval = -0.220355741731339 + last calculated eigval = 0.393406052922134 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22035574173134 +lambda[ 2] = 0.08049097503166 +lambda[ 3] = 0.08093363511601 +lambda[ 4] = 0.08109183213255 +lambda[ 5] = 0.12838778661826 +lambda[ 6] = 0.12853887391796 +lambda[ 7] = 0.12864601188400 +lambda[ 8] = 0.38035214409433 +lambda[ 9] = 0.38041029042681 +lambda[ 10] = 0.38045228005338 +lambda[ 11] = 0.39233910325359 +lambda[ 12] = 0.39340605292213 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.089 ms +rank = 0, subspace rotation using ScaLAPACK took 0.038 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.047 ms + +Total time for subspace rotation: 0.048 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.129184727556 calculate fermi energy took 0.005 ms +rank = 0, --- Calculate rho: sum over local bands took 0.009 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.000 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.001 ms +rank = 0, Calculating density and magnetization took 6.047 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.006 ms +rank = 0, Transfering density and magnetization took 0.011 ms +Etot = -9.048401125556 +Eband = 0.558402708799 +E1 = 3.024070245339 +E2 = 0.103623015342 +E3 = -4.329326606599 +Exc = -4.354189060897 +Esc = -12.498768127198 +Entropy = -0.003620482856 +dE = 0.000e+00, dEband = 9.827e-06 +rank = 0, Calculating/Estimating energy took 0.042 ms, Etot = -9.048401126, dEtot = 1.244e-06, dEband = 9.827e-06 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0061004425640, which took 0.005 ms + +iter_count = 30, r_2norm = 1.579e-06, tol*||rhs|| = 1.588e-06 + +Anderson update took 0.351 ms, out of which F'*F took 0.122 ms; b-Ax took 0.913 ms, out of which Lap took 0.830 ms +rank = 0, Mixing (+ precond) took 1.691 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000055818020, int_rho = 12.00000055818022, int_b + int_rho = 1.954e-14, checking this took 0.004 ms +2-norm of RHS = 37.5881348100906, which took 0.005 ms + +iter_count = 18, r_2norm = 3.454e-04, tol*||rhs|| = 3.759e-04 + +Anderson update took 0.191 ms, out of which F'*F took 0.062 ms; b-Ax took 0.446 ms, out of which Lap took 0.426 ms +Solving Poisson took 0.791 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.005 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.060 ms + +This SCF took 9.037 ms, scf error = 4.202e-03 +------------- +SCF iter 3 +------------- + + Chebfilt 3, in Chebyshev filtering, lambda_cutoff = 0.493406, lowerbound = -0.220356, upperbound = 39.978149 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (12 columns, degree = 17): 5.555 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.034 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.041 ms +rank = 0, finding HY took 0.334 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 0.069 ms +Rank 0, Project_Hamiltonian used 0.493 ms +Total time for projection: 0.494 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.023 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.005 ms +rank = 0, Solve_Generalized_EigenProblem used 0.034 ms + first calculated eigval = -0.220355803864669 + last calculated eigval = 0.393399796914433 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22035580386467 +lambda[ 2] = 0.08049104328516 +lambda[ 3] = 0.08093348908764 +lambda[ 4] = 0.08109155583079 +lambda[ 5] = 0.12839186400815 +lambda[ 6] = 0.12850603325658 +lambda[ 7] = 0.12867437896100 +lambda[ 8] = 0.38034285828031 +lambda[ 9] = 0.38041023870085 +lambda[ 10] = 0.38045200126946 +lambda[ 11] = 0.39226501741856 +lambda[ 12] = 0.39339979691443 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.036 ms +rank = 0, subspace rotation using ScaLAPACK took 0.038 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.045 ms + +Total time for subspace rotation: 0.046 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.129184952156 calculate fermi energy took 0.005 ms +rank = 0, --- Calculate rho: sum over local bands took 0.009 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.000 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.001 ms +rank = 0, Calculating density and magnetization took 6.179 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.005 ms +rank = 0, Transfering density and magnetization took 0.006 ms +Etot = -9.048400060142 +Eband = 0.558398061419 +E1 = 3.024078941982 +E2 = 0.103628658947 +E3 = -4.329324685218 +Exc = -4.354186144804 +Esc = -12.498768127198 +Entropy = -0.003618817812 +dE = 0.000e+00, dEband = 1.162e-06 +rank = 0, Calculating/Estimating energy took 0.034 ms, Etot = -9.048400060, dEtot = 2.664e-07, dEband = 1.162e-06 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0016496515188, which took 0.005 ms + +iter_count = 36, r_2norm = 1.731e-07, tol*||rhs|| = 4.295e-07 + +Anderson update took 0.489 ms, out of which F'*F took 0.146 ms; b-Ax took 1.062 ms, out of which Lap took 0.982 ms +rank = 0, Mixing (+ precond) took 1.941 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000055818020, int_rho = 12.00000055818023, int_b + int_rho = 2.309e-14, checking this took 0.003 ms +2-norm of RHS = 37.5882655023734, which took 0.005 ms + +iter_count = 12, r_2norm = 2.990e-04, tol*||rhs|| = 3.759e-04 + +Anderson update took 0.153 ms, out of which F'*F took 0.042 ms; b-Ax took 0.304 ms, out of which Lap took 0.271 ms +Solving Poisson took 0.605 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.005 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.014 ms + +This SCF took 9.154 ms, scf error = 5.030e-03 +------------- +SCF iter 4 +------------- + + Chebfilt 4, in Chebyshev filtering, lambda_cutoff = 0.493400, lowerbound = -0.220356, upperbound = 39.978149 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (12 columns, degree = 17): 5.520 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.034 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.040 ms +rank = 0, finding HY took 0.331 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 0.077 ms +Rank 0, Project_Hamiltonian used 0.469 ms +Total time for projection: 0.470 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.019 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.003 ms +rank = 0, Solve_Generalized_EigenProblem used 0.030 ms + first calculated eigval = -0.220355845898198 + last calculated eigval = 0.393387161573240 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22035584589820 +lambda[ 2] = 0.08049185366819 +lambda[ 3] = 0.08093311734128 +lambda[ 4] = 0.08109103654672 +lambda[ 5] = 0.12838956818230 +lambda[ 6] = 0.12854573764797 +lambda[ 7] = 0.12863657649816 +lambda[ 8] = 0.38033586962205 +lambda[ 9] = 0.38041068468463 +lambda[ 10] = 0.38045110893249 +lambda[ 11] = 0.39230440518336 +lambda[ 12] = 0.39338716157324 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.031 ms +rank = 0, subspace rotation using ScaLAPACK took 0.037 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.044 ms + +Total time for subspace rotation: 0.044 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.129184326608 calculate fermi energy took 0.033 ms +rank = 0, --- Calculate rho: sum over local bands took 0.009 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.000 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.001 ms +rank = 0, Calculating density and magnetization took 6.149 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.006 ms +rank = 0, Transfering density and magnetization took 0.022 ms +Etot = -9.048397034579 +Eband = 0.558401738385 +E1 = 3.024089955038 +E2 = 0.103640164509 +E3 = -4.329323693175 +Exc = -4.354183063617 +Esc = -12.498768127198 +Entropy = -0.003621065852 +dE = 0.000e+00, dEband = 9.192e-07 +rank = 0, Calculating/Estimating energy took 0.033 ms, Etot = -9.048397035, dEtot = 7.564e-07, dEband = 9.192e-07 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0007417056859, which took 0.005 ms + +iter_count = 36, r_2norm = 4.632e-08, tol*||rhs|| = 1.931e-07 + +Anderson update took 0.360 ms, out of which F'*F took 0.142 ms; b-Ax took 0.949 ms, out of which Lap took 0.910 ms +rank = 0, Mixing (+ precond) took 1.736 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000055818020, int_rho = 12.00000055818023, int_b + int_rho = 2.665e-14, checking this took 0.003 ms +2-norm of RHS = 37.5882906891394, which took 0.005 ms + +iter_count = 12, r_2norm = 1.631e-04, tol*||rhs|| = 3.759e-04 + +Anderson update took 0.119 ms, out of which F'*F took 0.086 ms; b-Ax took 0.312 ms, out of which Lap took 0.297 ms +Solving Poisson took 0.656 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.005 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.023 ms + +This SCF took 9.084 ms, scf error = 1.760e-04 +The last 12 occupations of kpoints #1 are (Nelectron = 12): +lambda[ 1] = -0.22035584589820, occ[ 1] = 2.00000000000000 +lambda[ 2] = 0.08049185366819, occ[ 2] = 2.00000000000000 +lambda[ 3] = 0.08093311734128, occ[ 3] = 2.00000000000000 +lambda[ 4] = 0.08109103654672, occ[ 4] = 2.00000000000000 +lambda[ 5] = 0.12838956818230, occ[ 5] = 1.39547602351081 +lambda[ 6] = 0.12854573764797, occ[ 6] = 1.32397694793756 +lambda[ 7] = 0.12863657649816, occ[ 7] = 1.28054758673185 +lambda[ 8] = 0.38033586962205, occ[ 8] = 0.00000000000000 +lambda[ 9] = 0.38041068468463, occ[ 9] = 0.00000000000000 +lambda[ 10] = 0.38045110893249, occ[ 10] = 0.00000000000000 +lambda[ 11] = 0.39230440518336, occ[ 11] = 0.00000000000000 +lambda[ 12] = 0.39338716157324, occ[ 12] = 0.00000000000000 + +k = [0.000, 0.000, 0.000] +Occupation of state 11 (90%) = 0.000000000000000. +Occupation of state 12 (100%) = 0.000000000000000. +Start calculating local components of forces ... +time for sorting and interpolate pseudopotential: 0.390 ms, time for Allreduce/Reduce: 0.001 ms +Time for calculating local force components: 5.055 ms +Start Calculating nonlocal forces +force_nloc = + -0.00076909128778 -0.00043851059487 -0.00052893534048 + -0.00258566291828 0.00034047810814 -0.00002948939470 + 0.00079703911921 -0.00018838528576 0.00032433381940 + 0.00194910906404 -0.00005087143258 -0.00177067003620 +force_loc = + 0.00064586736415 0.00025778626548 0.00070806386687 + 0.00221244652599 -0.00019198259512 -0.00010360635521 + -0.00074785471437 0.00018188451381 -0.00025857107310 + -0.00153770829575 0.00004114224703 0.00139656868585 +Time for calculating nonlocal force components: 0.488 ms +forces_xc: + -0.00001125665765 0.00005345217118 -0.00001469999223 + 0.00010465752560 -0.00002064767809 0.00010380105273 + 0.00003364205601 0.00000972735412 0.00003594683918 + -0.00009770386732 0.00001185345727 0.00014092294402 +Time for calculating XC forces components: 13.893 ms + Cartesian force = + -0.00013285155974 -0.00012875379086 0.00016351228013 + -0.00026692984515 0.00012636620228 -0.00003021095121 + 0.00008445548239 0.00000174494952 0.00010079333144 + 0.00031532592250 0.00000064263906 -0.00023409466037 +Start calculating exchange-correlation components of stress ... +Start calculating NLCC exchange-correlation components of stress ... +time for sorting and interpolate pseudopotential: 0.776 ms, time for Allreduce/Reduce: 0.000 ms +NLCC XC contribution to stress (GPa): + 79.161086880430773 0.000096590128721 -0.001100370235317 + 0.000096590128721 79.298830805657516 0.000019348074757 + -0.001100370235317 0.000019348074757 79.247358906400777 + +XC contribution to stress (GPa): + 77.889917804804099 0.000069636067694 -0.000883683814700 + 0.000069636067694 78.013158691486140 0.000019493229412 + -0.000883683814700 0.000019493229412 77.966897526353307 +Time for calculating exchange-correlation stress components: 14.088 ms +Start calculating local components of stress ... +time for sorting and interpolate pseudopotential: 0.753 ms, time for Allreduce/Reduce: 0.000 ms + +Electrostatics contribution to stress (GPa): + 163.758188912613662 0.002910492891516 -0.034822718595671 + 0.002910492891516 165.723265564410667 0.000719885274421 + -0.034822718595671 0.000719885274421 165.000999850408164 +Time for calculating local stress components: 19.505 ms +Start calculating stress contributions from kinetic and nonlocal psp. + +Non-local contribution to stress (GPa): + -90.429069585694435 -0.000381443364948 0.006117626079096 + -0.000381443364948 -91.385861797516000 0.000212772755437 + 0.006117626079096 0.000212772755437 -91.039305772732149 + +Kinetic contribution to stress (GPa): + -163.657478474786728 0.000530186359223 0.001894188670646 + 0.000530186359223 -159.260358567878484 0.000267446275506 + 0.001894188670646 0.000267446275506 -160.880346968694425 +Time for calculating nonlocal+kinetic stress components: 1.039 ms + +Electronic contribution to stress (GPa): + -12.438441343063388 0.003128871953486 -0.027694587660630 + 0.003128871953486 -6.909796109497698 0.001219597534777 + -0.027694587660630 0.001219597534777 -8.951755364665104 + + +CELL_TYP: 0 + +[k1_red,k2_red,k3_red] = 0.0000 0.0000 0.0000 +After symmetry reduction, Nkpts_sym = 1 +k1[ 0]: 0.0000, k2[ 0]: 0.0000, k3[ 0]: 0.0000, kptwt[ 0]: 1.000 +Rbmax_x = 15.102261, Rbmax_y = 15.102261, Rbmax_z = 15.102261 +rlen_ex = 74088, nxp = 42, nyp = 42, nzp = 42 +time spent on qsort: 0.111 ms. +time spent on vectorized spline interp: 0.214 ms. +Z = 3,rb_x = 8.531130,rb_y = 8.531130,rb_z = 8.531130,error = 1.800E-09,Bint = -3.0000000018000 +Z = 3,rb_x = 5.245565,rb_y = 5.245565,rb_z = 5.245565,error = 7.114E-06,Bint = -3.0000071136240 +Z = 3,rb_x = 6.888348,rb_y = 6.888348,rb_z = 6.888348,error = 6.071E-07,Bint = -2.9999993928806 +Z = 3,rb_x = 6.066956,rb_y = 6.066956,rb_z = 6.066956,error = 1.221E-05,Bint = -2.9999877859906 +Z = 3,rb_x = 6.477652,rb_y = 6.477652,rb_z = 6.477652,error = 3.531E-06,Bint = -3.0000035314261 +dx = 0.510226, dy = 0.510226, dz = 0.510226, Ncube_x = 14, Ncube_y = 14, Ncube_z = 14 +ityp = 0, converged in 5 iters, err_cur = 6.07E-07, TOL = 1.00E-06, rb = {6.888348, 6.888348, 6.888348}, after proj to grid rb = {7.143165, 7.143165, 7.143165} +time for finding rb using bisection: 0.384 ms. +Start ground-state calculation. + +Computing nearest neighbor distance (5.377 Bohr) takes 0.001 ms + +WARNING: REFERENCE_CUFOFF (0.500000 Bohr) < MESH_SPACING (dx 0.510226 Bohr, dy 0.510226 Bohr, dz 0.510226 Bohr) in SCF#16 +Calculating electron density ... +Finding atoms that influence the local process domain ... + +Finding influencing atoms took 0.006 ms +Calculating pseudocharge density ... +the global sum of int_b = -12.0000005580536, sum_int_rho = 11.6712283358700 +PosCharge = 12.000000558054, NegCharge = -11.671228335870, scal_fac = 1.028169461921 +After scaling, int_rho = 12.0000005580536, PosCharge + NegCharge - NetCharge = -1.243e-14 +--Calculate Vref took 0.766 ms +--Calculate rho_guess took 4.107 ms + + integral of b = -12.0000005580536, + int{b} + Nelectron + NetCharge = -5.581e-07, + Esc = -12.4987686220577, + MPI_Allreduce took 0.004 ms + +Calculating b & b_ref took 10.574 ms +Finding atoms that has nonlocal influence on the local process domain ... +rank = 0, time for nonlocal influencing atoms: 0.035 ms + +Finding nonlocal influencing atoms in psi-domain took 0.043 ms +Calculate nonlocal projectors ... +rank = 0, Time for spherical harmonics: 0.029 ms + +Calculating nonlocal projectors in psi-domain took 0.092 ms +Finding atoms that has nonlocal influence on the local process domain ... +rank = 0, time for nonlocal influencing atoms: 0.018 ms + +Finding nonlocal influencing atoms in kptcomm_topo took 0.020 ms +Calculate nonlocal projectors ... +rank = 0, Time for spherical harmonics: 0.025 ms + +Calculating nonlocal projectors in kptcomm_topo took 0.077 ms +Initializing Kohn-Sham orbitals ... +Initializing electron density ... +Start SCF calculation ... +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000055805360, int_rho = 12.00000055805358, int_b + int_rho = -2.309e-14, checking this took 0.005 ms +2-norm of RHS = 37.5883950223392, which took 0.006 ms + +iter_count = 30, r_2norm = 4.806e-05, tol*||rhs|| = 3.759e-04 + +Anderson update took 0.471 ms, out of which F'*F took 0.163 ms; b-Ax took 0.900 ms, out of which Lap took 0.856 ms +Solving Poisson took 1.753 ms +rank = 0, XC calculation took 0.560 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.019 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.000 ms +rank = 0, Veff calculation and Bcast (non-blocking) took 0.029 ms +------------- +SCF iter 1 +------------- + +Time for setting up initial guess for Lanczos: 0.040 ms + +Start Lanczos algorithm ... +Wait for veff to be bcasted took 0.000 ms +rank = 0, One H*x took 0.051 ms + Lanczos iter 14, eigmin = -0.220236502, eigmax = 39.582280813, err_eigmin = 4.902e-05, err_eigmax = 8.807e-03, taking 1.284 ms. +rank = 0, Lanczos took 1.299 ms, eigmin = -0.220236501539, eigmax = 39.978103621152 + + Chebfilt 1, in Chebyshev filtering, lambda_cutoff = 0.493387, lowerbound = -0.320237, upperbound = 39.978104 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (12 columns, degree = 17): 6.647 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.040 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.047 ms +rank = 0, finding HY took 0.388 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 0.117 ms +Rank 0, Project_Hamiltonian used 0.579 ms +Total time for projection: 0.581 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.035 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.012 ms +rank = 0, Solve_Generalized_EigenProblem used 0.049 ms + first calculated eigval = -0.220352249753438 + last calculated eigval = 0.393376371237733 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22035224975344 +lambda[ 2] = 0.08047736462814 +lambda[ 3] = 0.08093600760405 +lambda[ 4] = 0.08109476833935 +lambda[ 5] = 0.12839021598595 +lambda[ 6] = 0.12855102925223 +lambda[ 7] = 0.12863920312794 +lambda[ 8] = 0.38034766967813 +lambda[ 9] = 0.38040938019597 +lambda[ 10] = 0.38045374863807 +lambda[ 11] = 0.39230308985207 +lambda[ 12] = 0.39337637123773 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.050 ms +rank = 0, subspace rotation using ScaLAPACK took 0.042 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.050 ms + +Total time for subspace rotation: 0.050 ms +collect_all_lambda took: 0.002 ms +Calculate Efermi locally took: 0.004 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.129187223055 calculate fermi energy took 0.008 ms +rank = 0, --- Calculate rho: sum over local bands took 0.010 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.000 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.001 ms +rank = 0, Calculating density and magnetization took 8.738 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.006 ms +rank = 0, Transfering density and magnetization took 0.015 ms +Etot = -9.048423751768 +Eband = 0.558404321232 +E1 = 3.024080310775 +E2 = 0.103659939944 +E3 = -4.329323387404 +Exc = -4.354182289771 +Esc = -12.498768622058 +Entropy = -0.003620919406 +dE = 0.000e+00, dEband = 6.457e-07 +rank = 0, Calculating/Estimating energy took 0.096 ms, Etot = -9.048423752, dEtot = 6.679e-06, dEband = 6.457e-07 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0035608875274, which took 0.005 ms + +iter_count = 30, r_2norm = 4.971e-07, tol*||rhs|| = 9.270e-07 + +Anderson update took 0.357 ms, out of which F'*F took 0.131 ms; b-Ax took 0.888 ms, out of which Lap took 0.850 ms +rank = 0, Mixing (+ precond) took 1.661 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000055805360, int_rho = 12.00000055805362, int_b + int_rho = 1.954e-14, checking this took 0.004 ms +2-norm of RHS = 37.5886947208241, which took 0.005 ms + +iter_count = 24, r_2norm = 7.282e-05, tol*||rhs|| = 3.759e-04 + +Anderson update took 0.356 ms, out of which F'*F took 0.144 ms; b-Ax took 0.712 ms, out of which Lap took 0.683 ms +Solving Poisson took 1.268 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.005 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.029 ms + +This SCF took 12.198 ms, scf error = 1.313e-03 +------------- +SCF iter 2 +------------- + + Chebfilt 2, in Chebyshev filtering, lambda_cutoff = 0.493376, lowerbound = -0.220352, upperbound = 39.978104 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (12 columns, degree = 17): 5.587 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.036 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.049 ms +rank = 0, finding HY took 0.380 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 0.042 ms +Rank 0, Project_Hamiltonian used 0.497 ms +Total time for projection: 0.498 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.027 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.008 ms +rank = 0, Solve_Generalized_EigenProblem used 0.043 ms + first calculated eigval = -0.220354956935989 + last calculated eigval = 0.393377935009031 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22035495693599 +lambda[ 2] = 0.08047700660091 +lambda[ 3] = 0.08093439752510 +lambda[ 4] = 0.08109211067799 +lambda[ 5] = 0.12839154158720 +lambda[ 6] = 0.12854872799387 +lambda[ 7] = 0.12863519259557 +lambda[ 8] = 0.38033697632236 +lambda[ 9] = 0.38040859720517 +lambda[ 10] = 0.38045253411492 +lambda[ 11] = 0.39231062762049 +lambda[ 12] = 0.39337793500903 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.044 ms +rank = 0, subspace rotation using ScaLAPACK took 0.040 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.048 ms + +Total time for subspace rotation: 0.049 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.003 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.129185479934 calculate fermi energy took 0.007 ms +rank = 0, --- Calculate rho: sum over local bands took 0.009 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.001 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.002 ms +rank = 0, Calculating density and magnetization took 6.391 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.009 ms +rank = 0, Transfering density and magnetization took 0.022 ms +Etot = -9.048423294761 +Eband = 0.558383635196 +E1 = 3.024116050054 +E2 = 0.103678782682 +E3 = -4.329315636279 +Exc = -4.354169979622 +Esc = -12.498768622058 +Entropy = -0.003621231929 +dE = 0.000e+00, dEband = 5.172e-06 +rank = 0, Calculating/Estimating energy took 0.067 ms, Etot = -9.048423295, dEtot = 1.143e-07, dEband = 5.172e-06 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0024744293996, which took 0.005 ms + +iter_count = 36, r_2norm = 1.035e-07, tol*||rhs|| = 6.442e-07 + +Anderson update took 0.365 ms, out of which F'*F took 0.157 ms; b-Ax took 0.967 ms, out of which Lap took 0.928 ms +rank = 0, Mixing (+ precond) took 1.749 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000055805360, int_rho = 12.00000055805361, int_b + int_rho = 8.882e-15, checking this took 0.004 ms +2-norm of RHS = 37.5887056003837, which took 0.005 ms + +iter_count = 12, r_2norm = 2.785e-04, tol*||rhs|| = 3.759e-04 + +Anderson update took 0.204 ms, out of which F'*F took 0.042 ms; b-Ax took 0.383 ms, out of which Lap took 0.369 ms +Solving Poisson took 0.708 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.007 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.036 ms + +This SCF took 9.482 ms, scf error = 2.510e-03 +------------- +SCF iter 3 +------------- + + Chebfilt 3, in Chebyshev filtering, lambda_cutoff = 0.493378, lowerbound = -0.220355, upperbound = 39.978104 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (12 columns, degree = 17): 5.824 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.038 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.046 ms +rank = 0, finding HY took 0.327 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 0.043 ms +Rank 0, Project_Hamiltonian used 0.473 ms +Total time for projection: 0.475 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.034 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.011 ms +rank = 0, Solve_Generalized_EigenProblem used 0.055 ms + first calculated eigval = -0.220355024019317 + last calculated eigval = 0.393352834767981 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22035502401932 +lambda[ 2] = 0.08047706477099 +lambda[ 3] = 0.08093433416568 +lambda[ 4] = 0.08109198082158 +lambda[ 5] = 0.12838622816075 +lambda[ 6] = 0.12854839636510 +lambda[ 7] = 0.12864057861420 +lambda[ 8] = 0.38033200137881 +lambda[ 9] = 0.38040853689042 +lambda[ 10] = 0.38045232391647 +lambda[ 11] = 0.39229425141785 +lambda[ 12] = 0.39335283476798 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.057 ms +rank = 0, subspace rotation using ScaLAPACK took 0.065 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.074 ms + +Total time for subspace rotation: 0.075 ms +collect_all_lambda took: 0.003 ms +Calculate Efermi locally took: 0.004 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.129185550010 calculate fermi energy took 0.033 ms +rank = 0, --- Calculate rho: sum over local bands took 0.010 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.001 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.002 ms +rank = 0, Calculating density and magnetization took 6.532 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.016 ms +rank = 0, Transfering density and magnetization took 0.022 ms +Etot = -9.048421667473 +Eband = 0.558381658091 +E1 = 3.024119077599 +E2 = 0.103678870185 +E3 = -4.329314170916 +Exc = -4.354168461506 +Esc = -12.498768622058 +Entropy = -0.003620620330 +dE = 0.000e+00, dEband = 4.943e-07 +rank = 0, Calculating/Estimating energy took 0.032 ms, Etot = -9.048421667, dEtot = 4.068e-07, dEband = 4.943e-07 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0006740321754, which took 0.005 ms + +iter_count = 36, r_2norm = 7.415e-08, tol*||rhs|| = 1.755e-07 + +Anderson update took 0.444 ms, out of which F'*F took 0.185 ms; b-Ax took 1.029 ms, out of which Lap took 0.989 ms +rank = 0, Mixing (+ precond) took 2.021 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000055805360, int_rho = 12.00000055805362, int_b + int_rho = 1.243e-14, checking this took 0.004 ms +2-norm of RHS = 37.5887979353881, which took 0.005 ms + +iter_count = 12, r_2norm = 1.231e-04, tol*||rhs|| = 3.759e-04 + +Anderson update took 0.126 ms, out of which F'*F took 0.043 ms; b-Ax took 0.339 ms, out of which Lap took 0.325 ms +Solving Poisson took 0.595 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.017 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.039 ms + +This SCF took 9.712 ms, scf error = 1.611e-03 +------------- +SCF iter 4 +------------- + + Chebfilt 4, in Chebyshev filtering, lambda_cutoff = 0.493353, lowerbound = -0.220355, upperbound = 39.978104 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (12 columns, degree = 17): 6.004 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.036 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.043 ms +rank = 0, finding HY took 0.348 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 0.059 ms +Rank 0, Project_Hamiltonian used 0.470 ms +Total time for projection: 0.471 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.037 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.012 ms +rank = 0, Solve_Generalized_EigenProblem used 0.056 ms + first calculated eigval = -0.220355041481549 + last calculated eigval = 0.393348682833430 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22035504148155 +lambda[ 2] = 0.08047736816808 +lambda[ 3] = 0.08093399858258 +lambda[ 4] = 0.08109188279629 +lambda[ 5] = 0.12838996918503 +lambda[ 6] = 0.12854875184396 +lambda[ 7] = 0.12863628137898 +lambda[ 8] = 0.38032773233113 +lambda[ 9] = 0.38040890204830 +lambda[ 10] = 0.38045187028680 +lambda[ 11] = 0.39229981296993 +lambda[ 12] = 0.39334868283343 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.058 ms +rank = 0, subspace rotation using ScaLAPACK took 0.038 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.066 ms + +Total time for subspace rotation: 0.070 ms +collect_all_lambda took: 0.003 ms +Calculate Efermi locally took: 0.004 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.129185366156 calculate fermi energy took 0.011 ms +rank = 0, --- Calculate rho: sum over local bands took 0.009 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.001 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.001 ms +rank = 0, Calculating density and magnetization took 6.681 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.014 ms +rank = 0, Transfering density and magnetization took 0.057 ms +Etot = -9.048421084036 +Eband = 0.558382015209 +E1 = 3.024126509518 +E2 = 0.103687064730 +E3 = -4.329313663974 +Exc = -4.354166507033 +Esc = -12.498768622058 +Entropy = -0.003621078917 +dE = 0.000e+00, dEband = 8.928e-08 +rank = 0, Calculating/Estimating energy took 0.037 ms, Etot = -9.048421084, dEtot = 1.459e-07, dEband = 8.928e-08 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0004882127676, which took 0.005 ms + +iter_count = 36, r_2norm = 2.371e-08, tol*||rhs|| = 1.271e-07 + +Anderson update took 0.374 ms, out of which F'*F took 0.162 ms; b-Ax took 0.984 ms, out of which Lap took 0.944 ms +rank = 0, Mixing (+ precond) took 1.779 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000055805360, int_rho = 12.00000055805362, int_b + int_rho = 1.243e-14, checking this took 0.005 ms +2-norm of RHS = 37.5888070569286, which took 0.005 ms + +iter_count = 6, r_2norm = 1.694e-04, tol*||rhs|| = 3.759e-04 + +Anderson update took 0.066 ms, out of which F'*F took 0.021 ms; b-Ax took 0.134 ms, out of which Lap took 0.127 ms +Solving Poisson took 0.304 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.009 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.031 ms + +This SCF took 9.354 ms, scf error = 1.688e-04 +The last 12 occupations of kpoints #1 are (Nelectron = 12): +lambda[ 1] = -0.22035504148155, occ[ 1] = 2.00000000000000 +lambda[ 2] = 0.08047736816808, occ[ 2] = 2.00000000000000 +lambda[ 3] = 0.08093399858258, occ[ 3] = 2.00000000000000 +lambda[ 4] = 0.08109188279629, occ[ 4] = 2.00000000000000 +lambda[ 5] = 0.12838996918503, occ[ 5] = 1.39575948647600 +lambda[ 6] = 0.12854875184396, occ[ 6] = 1.32304647390571 +lambda[ 7] = 0.12863628137898, occ[ 7] = 1.28119459767190 +lambda[ 8] = 0.38032773233113, occ[ 8] = 0.00000000000000 +lambda[ 9] = 0.38040890204830, occ[ 9] = 0.00000000000000 +lambda[ 10] = 0.38045187028680, occ[ 10] = 0.00000000000000 +lambda[ 11] = 0.39229981296993, occ[ 11] = 0.00000000000000 +lambda[ 12] = 0.39334868283343, occ[ 12] = 0.00000000000000 + +k = [0.000, 0.000, 0.000] +Occupation of state 11 (90%) = 0.000000000000000. +Occupation of state 12 (100%) = 0.000000000000000. +Start calculating local components of forces ... +time for sorting and interpolate pseudopotential: 0.357 ms, time for Allreduce/Reduce: 0.001 ms +Time for calculating local force components: 5.153 ms +Start Calculating nonlocal forces +force_nloc = + -0.00070243434956 -0.00044215113901 -0.00051317764708 + -0.00241551120889 0.00030493166046 -0.00002538056978 + 0.00073796472745 -0.00013585581778 0.00029183498432 + 0.00176584436891 -0.00007652939534 -0.00176128632131 +force_loc = + 0.00063144621235 0.00025203439763 0.00069696244553 + 0.00213258748670 -0.00017020169864 -0.00010409534638 + -0.00073867222388 0.00016197939113 -0.00023265129804 + -0.00144403929400 0.00005493835483 0.00138927455466 +Time for calculating nonlocal force components: 0.438 ms +forces_xc: + -0.00001940277376 0.00005174513438 -0.00001704986161 + 0.00008248599802 -0.00001553278690 0.00010478533110 + 0.00004070397641 0.00000139036978 0.00004085872948 + -0.00007469964736 0.00001552923147 0.00013769372238 +Time for calculating XC forces components: 13.926 ms + Cartesian force = + -0.00008945922907 -0.00013894103251 0.00016479275601 + -0.00019950604227 0.00011862774942 -0.00002663276587 + 0.00004092816188 0.00002694451763 0.00009810023494 + 0.00024803710945 -0.00000663123454 -0.00023626022509 +Start calculating exchange-correlation components of stress ... +Start calculating NLCC exchange-correlation components of stress ... +time for sorting and interpolate pseudopotential: 0.773 ms, time for Allreduce/Reduce: 0.002 ms +NLCC XC contribution to stress (GPa): + 79.160302381712498 0.000121949741709 -0.001078133339960 + 0.000121949741709 79.298040507601385 0.000030633492046 + -0.001078133339960 0.000030633492046 79.247555808489295 + +XC contribution to stress (GPa): + 77.889496790330128 0.000091919297672 -0.000863362394654 + 0.000091919297672 78.012809330875783 0.000029218581150 + -0.000863362394654 0.000029218581150 77.967434558600843 +Time for calculating exchange-correlation stress components: 14.299 ms +Start calculating local components of stress ... +time for sorting and interpolate pseudopotential: 0.752 ms, time for Allreduce/Reduce: 0.001 ms + +Electrostatics contribution to stress (GPa): + 163.760559905706231 0.003430822792827 -0.034688185073071 + 0.003430822792827 165.717142964769891 0.000866060724724 + -0.034688185073071 0.000866060724724 165.009076061264039 +Time for calculating local stress components: 19.423 ms +Start calculating stress contributions from kinetic and nonlocal psp. + +Non-local contribution to stress (GPa): + -90.430990989628910 -0.000449029563938 0.005979691171173 + -0.000449029563938 -91.378796507456542 0.000143856015652 + 0.005979691171173 0.000143856015652 -91.040029421485485 + +Kinetic contribution to stress (GPa): + -163.653527135632658 0.000512913937873 0.001824953546923 + 0.000512913937873 -159.279162088510390 0.000254414983753 + 0.001824953546923 0.000254414983753 -160.863874224363883 +Time for calculating nonlocal+kinetic stress components: 1.004 ms + +Electronic contribution to stress (GPa): + -12.434461429225207 0.003586626464433 -0.027746902749628 + 0.003586626464433 -6.928006300321248 0.001293550305279 + -0.027746902749628 0.001293550305279 -8.927393025984474 diff --git a/tests/outputs/Al_socket_volchange.sparc/13_Al_3_1.9_1.9_pbe_n_v1.0.psp8 b/tests/outputs/Al_socket_volchange.sparc/13_Al_3_1.9_1.9_pbe_n_v1.0.psp8 new file mode 100644 index 00000000..04fb29e4 --- /dev/null +++ b/tests/outputs/Al_socket_volchange.sparc/13_Al_3_1.9_1.9_pbe_n_v1.0.psp8 @@ -0,0 +1,3686 @@ +Al ONCVPSP-4.0.1 r_core= 1.92652 1.94971 1.94971 + 13.0000 3.0000 220721 zatom,zion,pspd + 8 11 2 4 600 0 pspcod,pspxc,lmax,lloc,mmax,r2well + 5.99000000 5.00000000 0.00000000 rchrg fchrg qchrg + 2 2 2 0 0 nproj + 1 1 extension_switch + 0 3.9020927307898E+00 3.2229335348000E-01 + 1 0.0000000000000E+00 -4.4526610176732E-10 1.3609380011825E-09 + 2 1.0000000000000E-02 3.6237216640807E-02 -2.4226846868975E-02 + 3 2.0000000000000E-02 7.2388363722540E-02 -4.8245715403825E-02 + 4 3.0000000000000E-02 1.0836819360102E-01 -7.1851066883961E-02 + 5 4.0000000000000E-02 1.4409309274637E-01 -9.4842212312218E-02 + 6 5.0000000000000E-02 1.7948187462598E-01 -1.1702566386781E-01 + 7 6.0000000000000E-02 2.1445654389821E-01 -1.3821739924576E-01 + 8 7.0000000000000E-02 2.4894302288219E-01 -1.5824501146116E-01 + 9 8.0000000000000E-02 2.8287183171482E-01 -1.7694971805722E-01 + 10 9.0000000000000E-02 3.1617871415235E-01 -1.9418820532762E-01 + 11 1.0000000000000E-01 3.4880520161627E-01 -2.0983428512506E-01 + 12 1.1000000000000E-01 3.8069910881252E-01 -2.2378034405738E-01 + 13 1.2000000000000E-01 4.1181495506212E-01 -2.3593856734408E-01 + 14 1.3000000000000E-01 4.4211430635978E-01 -2.4624192228955E-01 + 15 1.4000000000000E-01 4.7156603411496E-01 -2.5464488919460E-01 + 16 1.5000000000000E-01 5.0014648751702E-01 -2.6112393054125E-01 + 17 1.6000000000000E-01 5.2783957748935E-01 -2.6567769241064E-01 + 18 1.7000000000000E-01 5.5463677124663E-01 -2.6832693529572E-01 + 19 1.8000000000000E-01 5.8053699753102E-01 -2.6911419470965E-01 + 20 1.9000000000000E-01 6.0554646366524E-01 -2.6810317523093E-01 + 21 2.0000000000000E-01 6.2967838661081E-01 -2.6537788482759E-01 + 22 2.1000000000000E-01 6.5295264124573E-01 -2.6104151942980E-01 + 23 2.2000000000000E-01 6.7539533006527E-01 -2.5521511073309E-01 + 24 2.3000000000000E-01 6.9703827945138E-01 -2.4803595308074E-01 + 25 2.4000000000000E-01 7.1791846853852E-01 -2.3965582795676E-01 + 26 2.5000000000000E-01 7.3807739751719E-01 -2.3023904709099E-01 + 27 2.6000000000000E-01 7.5756040294976E-01 -2.1996033740344E-01 + 28 2.7000000000000E-01 7.7641592831979E-01 -2.0900259297162E-01 + 29 2.8000000000000E-01 7.9469475858622E-01 -1.9755452086665E-01 + 30 2.9000000000000E-01 8.1244922796210E-01 -1.8580820905300E-01 + 31 3.0000000000000E-01 8.2973241047828E-01 -1.7395664556500E-01 + 32 3.1000000000000E-01 8.4659730312097E-01 -1.6219121884875E-01 + 33 3.2000000000000E-01 8.6309601144629E-01 -1.5069922948127E-01 + 34 3.3000000000000E-01 8.7927894757233E-01 -1.3966144344630E-01 + 35 3.4000000000000E-01 8.9519405033009E-01 -1.2924971675562E-01 + 36 3.5000000000000E-01 9.1088603712034E-01 -1.1962472046137E-01 + 37 3.6000000000000E-01 9.2639569667547E-01 -1.1093379401607E-01 + 38 3.7000000000000E-01 9.4175923146853E-01 -1.0330895351282E-01 + 39 3.8000000000000E-01 9.5700765795045E-01 -9.6865079597865E-02 + 40 3.9000000000000E-01 9.7216627213696E-01 -9.1698307806427E-02 + 41 4.0000000000000E-01 9.8725418731707E-01 -8.7884641756803E-02 + 42 4.1000000000000E-01 1.0022839498227E+00 -8.5478807071773E-02 + 43 4.2000000000000E-01 1.0172612378945E+00 -8.4513361110012E-02 + 44 4.3000000000000E-01 1.0321846477124E+00 -8.4998070614668E-02 + 45 4.4000000000000E-01 1.0470455696396E+00 -8.6919566257464E-02 + 46 4.5000000000000E-01 1.0618281566726E+00 -9.0241279807683E-02 + 47 4.6000000000000E-01 1.0765093860039E+00 -9.4903666327211E-02 + 48 4.7000000000000E-01 1.0910592135035E+00 -1.0082471042064E-01 + 49 4.8000000000000E-01 1.1054408198228E+00 -1.0790071219541E-01 + 50 4.9000000000000E-01 1.1196109457348E+00 -1.1600734524805E-01 + 51 5.0000000000000E-01 1.1335203132541E+00 -1.2500097572933E-01 + 52 5.1000000000000E-01 1.1471141280495E+00 -1.3472022839180E-01 + 53 5.2000000000000E-01 1.1603326576761E+00 -1.4498778252372E-01 + 54 5.3000000000000E-01 1.1731118792328E+00 -1.5561237786090E-01 + 55 5.4000000000000E-01 1.1853841891925E+00 -1.6639100797510E-01 + 56 5.5000000000000E-01 1.1970791673827E+00 -1.7711127629499E-01 + 57 5.6000000000000E-01 1.2081243864103E+00 -1.8755388785372E-01 + 58 5.7000000000000E-01 1.2184462572378E+00 -1.9749524809769E-01 + 59 5.8000000000000E-01 1.2279709011430E+00 -2.0671013865926E-01 + 60 5.9000000000000E-01 1.2366250379216E+00 -2.1497443890806E-01 + 61 6.0000000000000E-01 1.2443368799445E+00 -2.2206786136581E-01 + 62 6.1000000000000E-01 1.2510370215488E+00 -2.2777666870860E-01 + 63 6.2000000000000E-01 1.2566593132295E+00 -2.3189634009414E-01 + 64 6.3000000000000E-01 1.2611417102151E+00 -2.3423415494107E-01 + 65 6.4000000000000E-01 1.2644270852388E+00 -2.3461166305067E-01 + 66 6.5000000000000E-01 1.2664639956759E+00 -2.3286701109020E-01 + 67 6.6000000000000E-01 1.2672073956818E+00 -2.2885709694290E-01 + 68 6.7000000000000E-01 1.2666192845497E+00 -2.2245952525276E-01 + 69 6.8000000000000E-01 1.2646692831888E+00 -2.1357433963802E-01 + 70 6.9000000000000E-01 1.2613351314078E+00 -2.0212550948891E-01 + 71 7.0000000000000E-01 1.2566030995589E+00 -1.8806215197808E-01 + 72 7.1000000000000E-01 1.2504683090507E+00 -1.7135947286556E-01 + 73 7.2000000000000E-01 1.2429349572528E+00 -1.5201941284132E-01 + 74 7.3000000000000E-01 1.2340164433976E+00 -1.3007098948302E-01 + 75 7.4000000000000E-01 1.2237353932026E+00 -1.0557032837508E-01 + 76 7.5000000000000E-01 1.2121235810926E+00 -7.8600380500836E-02 + 77 7.6000000000000E-01 1.1992217500764E+00 -4.9270326640719E-02 + 78 7.7000000000000E-01 1.1850793305124E+00 -1.7714673143061E-02 + 79 7.8000000000000E-01 1.1697540601690E+00 1.5907952956873E-02 + 80 7.9000000000000E-01 1.1533115091423E+00 5.1416297956352E-02 + 81 8.0000000000000E-01 1.1358245143075E+00 8.8608249701278E-02 + 82 8.1000000000000E-01 1.1173725290545E+00 1.2726286177798E-01 + 83 8.2000000000000E-01 1.0980408950690E+00 1.6714261236960E-01 + 84 8.3000000000000E-01 1.0779200438615E+00 2.0799587360054E-01 + 85 8.4000000000000E-01 1.0571046366028E+00 2.4955956458546E-01 + 86 8.5000000000000E-01 1.0356926515927E+00 2.9156195908248E-01 + 87 8.6000000000000E-01 1.0137844293481E+00 3.3372561665236E-01 + 88 8.7000000000000E-01 9.9148168585317E-01 3.7577040456971E-01 + 89 8.8000000000000E-01 9.6888650494746E-01 4.1741657644119E-01 + 90 8.9000000000000E-01 9.4610032114398E-01 4.5838787257470E-01 + 91 9.0000000000000E-01 9.2322290435369E-01 4.9841460662669E-01 + 92 9.1000000000000E-01 9.0035135805101E-01 5.3723670293993E-01 + 93 9.2000000000000E-01 8.7757914234098E-01 5.7460664927221E-01 + 94 9.3000000000000E-01 8.5499513318318E-01 6.1029233031438E-01 + 95 9.4000000000000E-01 8.3268272869381E-01 6.4407970848687E-01 + 96 9.5000000000000E-01 8.1071901298647E-01 6.7577531998998E-01 + 97 9.6000000000000E-01 7.8917398743026E-01 7.0520855593946E-01 + 98 9.7000000000000E-01 7.6810987850514E-01 7.3223370063460E-01 + 99 9.8000000000000E-01 7.4758053062851E-01 7.5673170155295E-01 + 100 9.9000000000000E-01 7.2763089141933E-01 7.7861164852057E-01 + 101 1.0000000000000E+00 7.0829659586915E-01 7.9781194263759E-01 + 102 1.0100000000000E+00 6.8960365481276E-01 8.1430113890993E-01 + 103 1.0200000000000E+00 6.7156825194538E-01 8.2807845011992E-01 + 104 1.0300000000000E+00 6.5419665243330E-01 8.3917390321319E-01 + 105 1.0400000000000E+00 6.3748522492215E-01 8.4764814335042E-01 + 106 1.0500000000000E+00 6.2142057747563E-01 8.5359188472836E-01 + 107 1.0600000000000E+00 6.0597980669092E-01 8.5712501127014E-01 + 108 1.0700000000000E+00 5.9113085795341E-01 8.5839533426778E-01 + 109 1.0800000000000E+00 5.7683299351925E-01 8.5757701800560E-01 + 110 1.0900000000000E+00 5.6303736387466E-01 8.5486868822718E-01 + 111 1.1000000000000E+00 5.4968767661875E-01 8.5049124202117E-01 + 112 1.1100000000000E+00 5.3672095597565E-01 8.4468538121737E-01 + 113 1.1200000000000E+00 5.2406838496781E-01 8.3770889468903E-01 + 114 1.1300000000000E+00 5.1165622129068E-01 8.2983371799916E-01 + 115 1.1400000000000E+00 4.9940677703338E-01 8.2134280157060E-01 + 116 1.1500000000000E+00 4.8723945159552E-01 8.1252682098032E-01 + 117 1.1600000000000E+00 4.7507180647258E-01 8.0368076503468E-01 + 118 1.1700000000000E+00 4.6282067002458E-01 7.9510043896164E-01 + 119 1.1800000000000E+00 4.5040325991548E-01 7.8707892132675E-01 + 120 1.1900000000000E+00 4.3773831061728E-01 7.7990301413321E-01 + 121 1.2000000000000E+00 4.2474719321828E-01 7.7384972598479E-01 + 122 1.2100000000000E+00 4.1135501476151E-01 7.6918282817009E-01 + 123 1.2200000000000E+00 3.9749168446856E-01 7.6614952306123E-01 + 124 1.2300000000000E+00 3.8309293447398E-01 7.6497726331723E-01 + 125 1.2400000000000E+00 3.6810128310524E-01 7.6587075904436E-01 + 126 1.2500000000000E+00 3.5246692929054E-01 7.6900920830089E-01 + 127 1.2600000000000E+00 3.3614856734948E-01 7.7454378418099E-01 + 128 1.2700000000000E+00 3.1911411222513E-01 7.8259540915326E-01 + 129 1.2800000000000E+00 3.0134132613083E-01 7.9325284442623E-01 + 130 1.2900000000000E+00 2.8281833860326E-01 8.0657111889308E-01 + 131 1.3000000000000E+00 2.6354405307618E-01 8.2257031866142E-01 + 132 1.3100000000000E+00 2.4352843428823E-01 8.4123475439780E-01 + 133 1.3200000000000E+00 2.2279267210696E-01 8.6251251972444E-01 + 134 1.3300000000000E+00 2.0136921868648E-01 8.8631544971141E-01 + 135 1.3400000000000E+00 1.7930169724588E-01 9.1251948421111E-01 + 136 1.3500000000000E+00 1.5664468215767E-01 9.4096543638736E-01 + 137 1.3600000000000E+00 1.3346335144636E-01 9.7146016237570E-01 + 138 1.3700000000000E+00 1.0983301421506E-01 1.0037781235791E+00 + 139 1.3800000000000E+00 8.5838516906744E-02 1.0376633287647E+00 + 140 1.3900000000000E+00 6.1573533670679E-02 1.0728316388731E+00 + 141 1.4000000000000E+00 3.7139747412047E-02 1.1089734133753E+00 + 142 1.4100000000000E+00 1.2645929358662E-02 1.1457564731050E+00 + 143 1.4200000000000E+00 -1.1793073854096E-02 1.1828293508639E+00 + 144 1.4300000000000E+00 -3.6057435495273E-02 1.2198247977350E+00 + 145 1.4400000000000E+00 -6.0023515381761E-02 1.2563635100004E+00 + 146 1.4500000000000E+00 -8.3565085925359E-02 1.2920580388944E+00 + 147 1.4600000000000E+00 -1.0655460490848E-01 1.3265168431204E+00 + 148 1.4700000000000E+00 -1.2886452170802E-01 1.3593484422031E+00 + 149 1.4800000000000E+00 -1.5036860321538E-01 1.3901656273089E+00 + 150 1.4900000000000E+00 -1.7094326537695E-01 1.4185896851977E+00 + 151 1.5000000000000E+00 -1.9046889610512E-01 1.4442545904611E+00 + 152 1.5100000000000E+00 -2.0883115528847E-01 1.4668111211797E+00 + 153 1.5200000000000E+00 -2.2592223776103E-01 1.4859308535818E+00 + 154 1.5300000000000E+00 -2.4164208537653E-01 1.5013099922237E+00 + 155 1.5400000000000E+00 -2.5589953476796E-01 1.5126729936112E+00 + 156 1.5500000000000E+00 -2.6861338795561E-01 1.5197759430451E+00 + 157 1.5600000000000E+00 -2.7971339368934E-01 1.5224096467753E+00 + 158 1.5700000000000E+00 -2.8914112826794E-01 1.5204024042646E+00 + 159 1.5800000000000E+00 -2.9685076556069E-01 1.5136224284766E+00 + 160 1.5900000000000E+00 -3.0280972705376E-01 1.5019798855676E+00 + 161 1.6000000000000E+00 -3.0699920394537E-01 1.4854285291544E+00 + 162 1.6100000000000E+00 -3.0941454460649E-01 1.4639669084080E+00 + 163 1.6200000000000E+00 -3.1006550209501E-01 1.4376391335369E+00 + 164 1.6300000000000E+00 -3.0897633784683E-01 1.4065351867456E+00 + 165 1.6400000000000E+00 -3.0618577914674E-01 1.3707907714046E+00 + 166 1.6500000000000E+00 -3.0174682950314E-01 1.3305866969482E+00 + 167 1.6600000000000E+00 -2.9572643257876E-01 1.2861478018175E+00 + 168 1.6700000000000E+00 -2.8820499186509E-01 1.2377414215853E+00 + 169 1.6800000000000E+00 -2.7927574980305E-01 1.1856754141546E+00 + 170 1.6900000000000E+00 -2.6904403153899E-01 1.1302957585822E+00 + 171 1.7000000000000E+00 -2.5762635993983E-01 1.0719837485787E+00 + 172 1.7100000000000E+00 -2.4514944986453E-01 1.0111528060387E+00 + 173 1.7200000000000E+00 -2.3174909098254E-01 9.4824494400473E-01 + 174 1.7300000000000E+00 -2.1756892963152E-01 8.8372691223362E-01 + 175 1.7400000000000E+00 -2.0275916130183E-01 8.1808606195443E-01 + 176 1.7500000000000E+00 -1.8747514631342E-01 7.5182596947144E-01 + 177 1.7600000000000E+00 -1.7187596209956E-01 6.8546186091191E-01 + 178 1.7700000000000E+00 -1.5612290622350E-01 6.1951588264229E-01 + 179 1.7800000000000E+00 -1.4037796482060E-01 5.5451226363910E-01 + 180 1.7900000000000E+00 -1.2480226157110E-01 4.9097241738319E-01 + 181 1.8000000000000E+00 -1.0955450051568E-01 4.2941002464911E-01 + 182 1.8100000000000E+00 -9.4789438773465E-02 3.7032621736759E-01 + 183 1.8200000000000E+00 -8.0656324284123E-02 3.1420462429227E-01 + 184 1.8300000000000E+00 -6.7297505837702E-02 2.6150705383035E-01 + 185 1.8400000000000E+00 -5.4849084202917E-02 2.1267590243222E-01 + 186 1.8500000000000E+00 -4.3437508052910E-02 1.6812240181028E-01 + 187 1.8600000000000E+00 -3.3174898028252E-02 1.2821091056832E-01 + 188 1.8700000000000E+00 -2.4161069616334E-02 9.3266495933668E-02 + 189 1.8800000000000E+00 -1.6482323691684E-02 6.3570970912343E-02 + 190 1.8900000000000E+00 -1.0210609454547E-02 3.9360255899480E-02 + 191 1.9000000000000E+00 -5.4048638966018E-03 2.0830072751187E-02 + 192 1.9100000000000E+00 -2.0858734062744E-03 8.0393670034514E-03 + 193 1.9200000000000E+00 -3.6980760350374E-04 1.4257547580075E-03 + 194 1.9300000000000E+00 4.8086080050191E-05 -1.8554054000548E-04 + 195 1.9400000000000E+00 -9.0394501798162E-06 3.4860632451168E-05 + 196 1.9500 0. -0. + 197 1.9600 0. -0. + 198 1.9700 0. -0. + 199 1.9800 0. 0. + 200 1.9900 0. 0. + 201 2.0000 0. 0. + 202 2.0100 0. 0. + 203 2.0200 0. 0. + 204 2.0300 0. 0. + 205 2.0400 0. 0. + 206 2.0500 0. 0. + 207 2.0600 0. 0. + 208 2.0700 0. 0. + 209 2.0800 0. 0. + 210 2.0900 0. 0. + 211 2.1000 0. 0. + 212 2.1100 0. 0. + 213 2.1200 0. 0. + 214 2.1300 0. 0. + 215 2.1400 0. 0. + 216 2.1500 0. 0. + 217 2.1600 0. 0. + 218 2.1700 0. 0. + 219 2.1800 0. 0. + 220 2.1900 0. 0. + 221 2.2000 0. 0. + 222 2.2100 0. 0. + 223 2.2200 0. 0. + 224 2.2300 0. 0. + 225 2.2400 0. 0. + 226 2.2500 0. 0. + 227 2.2600 0. 0. + 228 2.2700 0. 0. + 229 2.2800 0. 0. + 230 2.2900 0. 0. + 231 2.3000 0. 0. + 232 2.3100 0. 0. + 233 2.3200 0. 0. + 234 2.3300 0. 0. + 235 2.3400 0. 0. + 236 2.3500 0. 0. + 237 2.3600 0. 0. + 238 2.3700 0. 0. + 239 2.3800 0. 0. + 240 2.3900 0. 0. + 241 2.4000 0. 0. + 242 2.4100 0. 0. + 243 2.4200 0. 0. + 244 2.4300 0. 0. + 245 2.4400 0. 0. + 246 2.4500 0. 0. + 247 2.4600 0. 0. + 248 2.4700 0. 0. + 249 2.4800 0. 0. + 250 2.4900 0. 0. + 251 2.5000 0. 0. + 252 2.5100 0. 0. + 253 2.5200 0. 0. + 254 2.5300 0. 0. + 255 2.5400 0. 0. + 256 2.5500 0. 0. + 257 2.5600 0. 0. + 258 2.5700 0. 0. + 259 2.5800 0. 0. + 260 2.5900 0. 0. + 261 2.6000 0. 0. + 262 2.6100 0. 0. + 263 2.6200 0. 0. + 264 2.6300 0. 0. + 265 2.6400 0. 0. + 266 2.6500 0. 0. + 267 2.6600 0. 0. + 268 2.6700 0. 0. + 269 2.6800 0. 0. + 270 2.6900 0. 0. + 271 2.7000 0. 0. + 272 2.7100 0. 0. + 273 2.7200 0. 0. + 274 2.7300 0. 0. + 275 2.7400 0. 0. + 276 2.7500 0. 0. + 277 2.7600 0. 0. + 278 2.7700 0. 0. + 279 2.7800 0. 0. + 280 2.7900 0. 0. + 281 2.8000 0. 0. + 282 2.8100 0. 0. + 283 2.8200 0. 0. + 284 2.8300 0. 0. + 285 2.8400 0. 0. + 286 2.8500 0. 0. + 287 2.8600 0. 0. + 288 2.8700 0. 0. + 289 2.8800 0. 0. + 290 2.8900 0. 0. + 291 2.9000 0. 0. + 292 2.9100 0. 0. + 293 2.9200 0. 0. + 294 2.9300 0. 0. + 295 2.9400 0. 0. + 296 2.9500 0. 0. + 297 2.9600 0. 0. + 298 2.9700 0. 0. + 299 2.9800 0. 0. + 300 2.9900 0. 0. + 301 3.0000 0. 0. + 302 3.0100 0. 0. + 303 3.0200 0. 0. + 304 3.0300 0. 0. + 305 3.0400 0. 0. + 306 3.0500 0. 0. + 307 3.0600 0. 0. + 308 3.0700 0. 0. + 309 3.0800 0. 0. + 310 3.0900 0. 0. + 311 3.1000 0. 0. + 312 3.1100 0. 0. + 313 3.1200 0. 0. + 314 3.1300 0. 0. + 315 3.1400 0. 0. + 316 3.1500 0. 0. + 317 3.1600 0. 0. + 318 3.1700 0. 0. + 319 3.1800 0. 0. + 320 3.1900 0. 0. + 321 3.2000 0. 0. + 322 3.2100 0. 0. + 323 3.2200 0. 0. + 324 3.2300 0. 0. + 325 3.2400 0. 0. + 326 3.2500 0. 0. + 327 3.2600 0. 0. + 328 3.2700 0. 0. + 329 3.2800 0. 0. + 330 3.2900 0. 0. + 331 3.3000 0. 0. + 332 3.3100 0. 0. + 333 3.3200 0. 0. + 334 3.3300 0. 0. + 335 3.3400 0. 0. + 336 3.3500 0. 0. + 337 3.3600 0. 0. + 338 3.3700 0. 0. + 339 3.3800 0. 0. + 340 3.3900 0. 0. + 341 3.4000 0. 0. + 342 3.4100 0. 0. + 343 3.4200 0. 0. + 344 3.4300 0. 0. + 345 3.4400 0. 0. + 346 3.4500 0. 0. + 347 3.4600 0. 0. + 348 3.4700 0. 0. + 349 3.4800 0. 0. + 350 3.4900 0. 0. + 351 3.5000 0. 0. + 352 3.5100 0. 0. + 353 3.5200 0. 0. + 354 3.5300 0. 0. + 355 3.5400 0. 0. + 356 3.5500 0. 0. + 357 3.5600 0. 0. + 358 3.5700 0. 0. + 359 3.5800 0. 0. + 360 3.5900 0. 0. + 361 3.6000 0. 0. + 362 3.6100 0. 0. + 363 3.6200 0. 0. + 364 3.6300 0. 0. + 365 3.6400 0. 0. + 366 3.6500 0. 0. + 367 3.6600 0. 0. + 368 3.6700 0. 0. + 369 3.6800 0. 0. + 370 3.6900 0. 0. + 371 3.7000 0. 0. + 372 3.7100 0. 0. + 373 3.7200 0. 0. + 374 3.7300 0. 0. + 375 3.7400 0. 0. + 376 3.7500 0. 0. + 377 3.7600 0. 0. + 378 3.7700 0. 0. + 379 3.7800 0. 0. + 380 3.7900 0. 0. + 381 3.8000 0. 0. + 382 3.8100 0. 0. + 383 3.8200 0. 0. + 384 3.8300 0. 0. + 385 3.8400 0. 0. + 386 3.8500 0. 0. + 387 3.8600 0. 0. + 388 3.8700 0. 0. + 389 3.8800 0. 0. + 390 3.8900 0. 0. + 391 3.9000 0. 0. + 392 3.9100 0. 0. + 393 3.9200 0. 0. + 394 3.9300 0. 0. + 395 3.9400 0. 0. + 396 3.9500 0. 0. + 397 3.9600 0. 0. + 398 3.9700 0. 0. + 399 3.9800 0. 0. + 400 3.9900 0. 0. + 401 4.0000 0. 0. + 402 4.0100 0. 0. + 403 4.0200 0. 0. + 404 4.0300 0. 0. + 405 4.0400 0. 0. + 406 4.0500 0. 0. + 407 4.0600 0. 0. + 408 4.0700 0. 0. + 409 4.0800 0. 0. + 410 4.0900 0. 0. + 411 4.1000 0. 0. + 412 4.1100 0. 0. + 413 4.1200 0. 0. + 414 4.1300 0. 0. + 415 4.1400 0. 0. + 416 4.1500 0. 0. + 417 4.1600 0. 0. + 418 4.1700 0. 0. + 419 4.1800 0. 0. + 420 4.1900 0. 0. + 421 4.2000 0. 0. + 422 4.2100 0. 0. + 423 4.2200 0. 0. + 424 4.2300 0. 0. + 425 4.2400 0. 0. + 426 4.2500 0. 0. + 427 4.2600 0. 0. + 428 4.2700 0. 0. + 429 4.2800 0. 0. + 430 4.2900 0. 0. + 431 4.3000 0. 0. + 432 4.3100 0. 0. + 433 4.3200 0. 0. + 434 4.3300 0. 0. + 435 4.3400 0. 0. + 436 4.3500 0. 0. + 437 4.3600 0. 0. + 438 4.3700 0. 0. + 439 4.3800 0. 0. + 440 4.3900 0. 0. + 441 4.4000 0. 0. + 442 4.4100 0. 0. + 443 4.4200 0. 0. + 444 4.4300 0. 0. + 445 4.4400 0. 0. + 446 4.4500 0. 0. + 447 4.4600 0. 0. + 448 4.4700 0. 0. + 449 4.4800 0. 0. + 450 4.4900 0. 0. + 451 4.5000 0. 0. + 452 4.5100 0. 0. + 453 4.5200 0. 0. + 454 4.5300 0. 0. + 455 4.5400 0. 0. + 456 4.5500 0. 0. + 457 4.5600 0. 0. + 458 4.5700 0. 0. + 459 4.5800 0. 0. + 460 4.5900 0. 0. + 461 4.6000 0. 0. + 462 4.6100 0. 0. + 463 4.6200 0. 0. + 464 4.6300 0. 0. + 465 4.6400 0. 0. + 466 4.6500 0. 0. + 467 4.6600 0. 0. + 468 4.6700 0. 0. + 469 4.6800 0. 0. + 470 4.6900 0. 0. + 471 4.7000 0. 0. + 472 4.7100 0. 0. + 473 4.7200 0. 0. + 474 4.7300 0. 0. + 475 4.7400 0. 0. + 476 4.7500 0. 0. + 477 4.7600 0. 0. + 478 4.7700 0. 0. + 479 4.7800 0. 0. + 480 4.7900 0. 0. + 481 4.8000 0. 0. + 482 4.8100 0. 0. + 483 4.8200 0. 0. + 484 4.8300 0. 0. + 485 4.8400 0. 0. + 486 4.8500 0. 0. + 487 4.8600 0. 0. + 488 4.8700 0. 0. + 489 4.8800 0. 0. + 490 4.8900 0. 0. + 491 4.9000 0. 0. + 492 4.9100 0. 0. + 493 4.9200 0. 0. + 494 4.9300 0. 0. + 495 4.9400 0. 0. + 496 4.9500 0. 0. + 497 4.9600 0. 0. + 498 4.9700 0. 0. + 499 4.9800 0. 0. + 500 4.9900 0. 0. + 501 5.0000 0. 0. + 502 5.0100 0. 0. + 503 5.0200 0. 0. + 504 5.0300 0. 0. + 505 5.0400 0. 0. + 506 5.0500 0. 0. + 507 5.0600 0. 0. + 508 5.0700 0. 0. + 509 5.0800 0. 0. + 510 5.0900 0. 0. + 511 5.1000 0. 0. + 512 5.1100 0. 0. + 513 5.1200 0. 0. + 514 5.1300 0. 0. + 515 5.1400 0. 0. + 516 5.1500 0. 0. + 517 5.1600 0. 0. + 518 5.1700 0. 0. + 519 5.1800 0. 0. + 520 5.1900 0. 0. + 521 5.2000 0. 0. + 522 5.2100 0. 0. + 523 5.2200 0. 0. + 524 5.2300 0. 0. + 525 5.2400 0. 0. + 526 5.2500 0. 0. + 527 5.2600 0. 0. + 528 5.2700 0. 0. + 529 5.2800 0. 0. + 530 5.2900 0. 0. + 531 5.3000 0. 0. + 532 5.3100 0. 0. + 533 5.3200 0. 0. + 534 5.3300 0. 0. + 535 5.3400 0. 0. + 536 5.3500 0. 0. + 537 5.3600 0. 0. + 538 5.3700 0. 0. + 539 5.3800 0. 0. + 540 5.3900 0. 0. + 541 5.4000 0. 0. + 542 5.4100 0. 0. + 543 5.4200 0. 0. + 544 5.4300 0. 0. + 545 5.4400 0. 0. + 546 5.4500 0. 0. + 547 5.4600 0. 0. + 548 5.4700 0. 0. + 549 5.4800 0. 0. + 550 5.4900 0. 0. + 551 5.5000 0. 0. + 552 5.5100 0. 0. + 553 5.5200 0. 0. + 554 5.5300 0. 0. + 555 5.5400 0. 0. + 556 5.5500 0. 0. + 557 5.5600 0. 0. + 558 5.5700 0. 0. + 559 5.5800 0. 0. + 560 5.5900 0. 0. + 561 5.6000 0. 0. + 562 5.6100 0. 0. + 563 5.6200 0. 0. + 564 5.6300 0. 0. + 565 5.6400 0. 0. + 566 5.6500 0. 0. + 567 5.6600 0. 0. + 568 5.6700 0. 0. + 569 5.6800 0. 0. + 570 5.6900 0. 0. + 571 5.7000 0. 0. + 572 5.7100 0. 0. + 573 5.7200 0. 0. + 574 5.7300 0. 0. + 575 5.7400 0. 0. + 576 5.7500 0. 0. + 577 5.7600 0. 0. + 578 5.7700 0. 0. + 579 5.7800 0. 0. + 580 5.7900 0. 0. + 581 5.8000 0. 0. + 582 5.8100 0. 0. + 583 5.8200 0. 0. + 584 5.8300 0. 0. + 585 5.8400 0. 0. + 586 5.8500 0. 0. + 587 5.8600 0. 0. + 588 5.8700 0. 0. + 589 5.8800 0. 0. + 590 5.8900 0. 0. + 591 5.9000 0. 0. + 592 5.9100 0. 0. + 593 5.9200 0. 0. + 594 5.9300 0. 0. + 595 5.9400 0. 0. + 596 5.9500 0. 0. + 597 5.9600 0. 0. + 598 5.9700 0. 0. + 599 5.9800 0. 0. + 600 5.9900 0. 0. + 1 2.0252822697396E+00 3.7854215469311E-01 + 1 0.0000000000000E+00 3.5192408882889E-09 -2.8668541776633E-09 + 2 1.0000000000000E-02 2.5161059672502E-04 -4.6742789304119E-04 + 3 2.0000000000000E-02 9.9865782344347E-04 -1.8622047231846E-03 + 4 3.0000000000000E-02 2.2179236096426E-03 -4.1619227322192E-03 + 5 4.0000000000000E-02 3.8711612651851E-03 -7.3296100120759E-03 + 6 5.0000000000000E-02 5.9057637460695E-03 -1.1314286436412E-02 + 7 6.0000000000000E-02 8.2556855727425E-03 -1.6051730840245E-02 + 8 7.0000000000000E-02 1.0842604971830E-02 -2.1465448506370E-02 + 9 8.0000000000000E-02 1.3577309292921E-02 -2.7467825150430E-02 + 10 9.0000000000000E-02 1.6361283465063E-02 -3.3961450919219E-02 + 11 1.0000000000000E-01 1.9088478248363E-02 -4.0840595466017E-02 + 12 1.1000000000000E-01 2.1647232345852E-02 -4.7992812976321E-02 + 13 1.2000000000000E-01 2.3922320107120E-02 -5.5300654117640E-02 + 14 1.3000000000000E-01 2.5797094610452E-02 -6.2643460304570E-02 + 15 1.4000000000000E-01 2.7155694381738E-02 -6.9899214427270E-02 + 16 1.5000000000000E-01 2.7885280918135E-02 -7.6946421305477E-02 + 17 1.6000000000000E-01 2.7878273547995E-02 -8.3665990614220E-02 + 18 1.7000000000000E-01 2.7034547986082E-02 -8.9943094889061E-02 + 19 1.8000000000000E-01 2.5263565237922E-02 -9.5668975461157E-02 + 20 1.9000000000000E-01 2.2486398266713E-02 -1.0074266979300E-01 + 21 2.0000000000000E-01 1.8637625051628E-02 -1.0507263467707E-01 + 22 2.1000000000000E-01 1.3667058322520E-02 -1.0857824110936E-01 + 23 2.2000000000000E-01 7.5412843318327E-03 -1.1119111834026E-01 + 24 2.3000000000000E-01 2.4498549343067E-04 -1.1285632661494E-01 + 25 2.4000000000000E-01 -8.2179754522273E-03 -1.1353334041716E-01 + 26 2.5000000000000E-01 -1.7823728933435E-02 -1.1319682659510E-01 + 27 2.6000000000000E-01 -2.8527845453814E-02 -1.1183720453966E-01 + 28 2.7000000000000E-01 -4.0265067987568E-02 -1.0946097856956E-01 + 29 2.8000000000000E-01 -5.2949338079220E-02 -1.0609083581147E-01 + 30 2.9000000000000E-01 -6.6474119864881E-02 -1.0176550610738E-01 + 31 3.0000000000000E-01 -8.0713022149761E-02 -9.6539383789708E-02 + 32 3.1000000000000E-01 -9.5520714565304E-02 -9.0481914494603E-02 + 33 3.2000000000000E-01 -1.1073412974428E-01 -8.3676753488510E-02 + 34 3.3000000000000E-01 -1.2617393944864E-01 -7.6220705218914E-02 + 35 3.4000000000000E-01 -1.4164628871717E-01 -6.8222456921831E-02 + 36 3.5000000000000E-01 -1.5694476842033E-01 -5.9801122083963E-02 + 37 3.6000000000000E-01 -1.7185260316943E-01 -5.1084612325116E-02 + 38 3.7000000000000E-01 -1.8614502837245E-01 -4.2207858798197E-02 + 39 3.8000000000000E-01 -1.9959182740464E-01 -3.3310906464175E-02 + 40 3.9000000000000E-01 -2.1195999740719E-01 -2.4536906556018E-02 + 41 4.0000000000000E-01 -2.2301651017702E-01 -1.6030034170428E-02 + 42 4.1000000000000E-01 -2.3253113299460E-01 -7.9333591956754E-03 + 43 4.2000000000000E-01 -2.4027927307890E-01 -3.8669967844523E-04 + 44 4.3000000000000E-01 -2.4604480867715E-01 6.4755127614856E-03 + 45 4.4000000000000E-01 -2.4962286960361E-01 1.2526325752306E-02 + 46 4.5000000000000E-01 -2.5082253034214E-01 1.7648287804730E-02 + 47 4.6000000000000E-01 -2.4946937962016E-01 2.1735370032625E-02 + 48 4.7000000000000E-01 -2.4540793163989E-01 2.4694760320779E-02 + 49 4.8000000000000E-01 -2.3850384590186E-01 2.6448503771036E-02 + 50 4.9000000000000E-01 -2.2864592475575E-01 2.6934965092674E-02 + 51 5.0000000000000E-01 -2.1574786043820E-01 2.6110090779802E-02 + 52 5.1000000000000E-01 -1.9974970637430E-01 2.3948451411019E-02 + 53 5.2000000000000E-01 -1.8061905089160E-01 2.0444047183362E-02 + 54 5.3000000000000E-01 -1.5835187518027E-01 1.5610862818542E-02 + 55 5.4000000000000E-01 -1.3297308128446E-01 9.4831612162033E-03 + 56 5.5000000000000E-01 -1.0453668007707E-01 2.1155086344941E-03 + 57 5.6000000000000E-01 -7.3125633499344E-02 -6.4174722910978E-03 + 58 5.7000000000000E-01 -3.8851349783511E-02 -1.6021621770399E-02 + 59 5.8000000000000E-01 -1.8528348614068E-03 -2.6584030761473E-02 + 60 5.9000000000000E-01 3.7704492361853E-02 -3.7974090368325E-02 + 61 6.0000000000000E-01 7.9630308782664E-02 -5.0044791988226E-02 + 62 6.1000000000000E-01 1.2371120355456E-01 -6.2634264016313E-02 + 63 6.2000000000000E-01 1.6971278175900E-01 -7.5567527626511E-02 + 64 6.3000000000000E-01 2.1738203096579E-01 -8.8658451062811E-02 + 65 6.4000000000000E-01 2.6644992278769E-01 -1.0171187903543E-01 + 66 6.5000000000000E-01 3.1663421830214E-01 -1.1452591126194E-01 + 67 6.6000000000000E-01 3.6764244336473E-01 -1.2689430195984E-01 + 68 6.7000000000000E-01 4.1917499741257E-01 -1.3860895021608E-01 + 69 6.8000000000000E-01 4.7092835738675E-01 -1.4946244965819E-01 + 70 6.9000000000000E-01 5.2259833691915E-01 -1.5925066475370E-01 + 71 7.0000000000000E-01 5.7388335995299E-01 -1.6777530038706E-01 + 72 7.1000000000000E-01 6.2448770751468E-01 -1.7484643111791E-01 + 73 7.2000000000000E-01 6.7412469643592E-01 -1.8028495671897E-01 + 74 7.3000000000000E-01 7.2251974944185E-01 -1.8392495122600E-01 + 75 7.4000000000000E-01 7.6941331716943E-01 -1.8561587380156E-01 + 76 7.5000000000000E-01 8.1456361434796E-01 -1.8522461120910E-01 + 77 7.6000000000000E-01 8.5774913454328E-01 -1.8263732359661E-01 + 78 7.7000000000000E-01 8.9877091051284E-01 -1.7776106757937E-01 + 79 7.8000000000000E-01 9.3745449031090E-01 -1.7052517326207E-01 + 80 7.9000000000000E-01 9.7365160278241E-01 -1.6088235481979E-01 + 81 8.0000000000000E-01 1.0072414899502E+00 -1.4880953752987E-01 + 82 8.1000000000000E-01 1.0381318879833E+00 -1.3430838767091E-01 + 83 8.2000000000000E-01 1.0662596428847E+00 -1.1740553543922E-01 + 84 8.3000000000000E-01 1.0915909516950E+00 -9.8152484928225E-02 + 85 8.4000000000000E-01 1.1141212248228E+00 -7.6625209225166E-02 + 86 8.5000000000000E-01 1.1338745700094E+00 -5.2923432749532E-02 + 87 8.6000000000000E-01 1.1509029033702E+00 -2.7169607037882E-02 + 88 8.7000000000000E-01 1.1652846978415E+00 4.9240978352701E-04 + 89 8.8000000000000E-01 1.1771233841593E+00 2.9898955655427E-02 + 90 8.9000000000000E-01 1.1865454241252E+00 6.0868431394778E-02 + 91 9.0000000000000E-01 1.1936980803236E+00 9.3203410083351E-02 + 92 9.1000000000000E-01 1.1987469105784E+00 1.2669296411172E-01 + 93 9.2000000000000E-01 1.2018730192313E+00 1.6111518189483E-01 + 94 9.3000000000000E-01 1.2032701007194E+00 1.9623984354821E-01 + 95 9.4000000000000E-01 1.2031413139028E+00 2.3183122245750E-01 + 96 9.5000000000000E-01 1.2016960280798E+00 2.6765097772194E-01 + 97 9.6000000000000E-01 1.1991464836076E+00 3.0346110093278E-01 + 98 9.7000000000000E-01 1.1957044114868E+00 3.3902687968433E-01 + 99 9.8000000000000E-01 1.1915776571416E+00 3.7411983962539E-01 + 100 9.9000000000000E-01 1.1869668539259E+00 4.0852062675395E-01 + 101 1.0000000000000E+00 1.1820621915934E+00 4.4202179204497E-01 + 102 1.0100000000000E+00 1.1770403240965E+00 4.7443044137597E-01 + 103 1.0200000000000E+00 1.1720614596156E+00 5.0557071507614E-01 + 104 1.0300000000000E+00 1.1672666736999E+00 5.3528606325410E-01 + 105 1.0400000000000E+00 1.1627754838283E+00 5.6344128533888E-01 + 106 1.0500000000000E+00 1.1586837206161E+00 5.8992430497694E-01 + 107 1.0600000000000E+00 1.1550617273218E+00 6.1464765452994E-01 + 108 1.0700000000000E+00 1.1519529153104E+00 6.3754964687542E-01 + 109 1.0800000000000E+00 1.1493726987224E+00 6.5859521599882E-01 + 110 1.0900000000000E+00 1.1473078268723E+00 6.7777641191021E-01 + 111 1.1000000000000E+00 1.1457161278768E+00 6.9511253970310E-01 + 112 1.1100000000000E+00 1.1445266717827E+00 7.1064993701819E-01 + 113 1.1200000000000E+00 1.1436403560726E+00 7.2446138874244E-01 + 114 1.1300000000000E+00 1.1429309109495E+00 7.3664518240423E-01 + 115 1.1400000000000E+00 1.1422463163121E+00 7.4732381235056E-01 + 116 1.1500000000000E+00 1.1414106168820E+00 7.5664234537420E-01 + 117 1.1600000000000E+00 1.1402261166304E+00 7.6476646491303E-01 + 118 1.1700000000000E+00 1.1384759285133E+00 7.7188021523975E-01 + 119 1.1800000000000E+00 1.1359268506497E+00 7.7818347112162E-01 + 120 1.1900000000000E+00 1.1323325355253E+00 7.8388916221289E-01 + 121 1.2000000000000E+00 1.1274369146150E+00 7.8922028490413E-01 + 122 1.2100000000000E+00 1.1209778370947E+00 7.9440673742095E-01 + 123 1.2200000000000E+00 1.1126908780392E+00 7.9968201663914E-01 + 124 1.2300000000000E+00 1.1023132687962E+00 8.0527981727843E-01 + 125 1.2400000000000E+00 1.0895879000655E+00 8.1143057586462E-01 + 126 1.2500000000000E+00 1.0742673466654E+00 8.1835800305473E-01 + 127 1.2600000000000E+00 1.0561178620466E+00 8.2627564859578E-01 + 128 1.2700000000000E+00 1.0349232903340E+00 8.3538354331968E-01 + 129 1.2800000000000E+00 1.0104888440525E+00 8.4586496215210E-01 + 130 1.2900000000000E+00 9.8264469671770E-01 8.5788335114711E-01 + 131 1.3000000000000E+00 9.5124934115110E-01 8.7157946003532E-01 + 132 1.3100000000000E+00 9.1619266668700E-01 8.8706871972600E-01 + 133 1.3200000000000E+00 8.7739871134190E-01 9.0443890165578E-01 + 134 1.3300000000000E+00 8.3482804852123E-01 9.2374809282378E-01 + 135 1.3400000000000E+00 7.8847977186185E-01 9.4502301686964E-01 + 136 1.3500000000000E+00 7.3839304633482E-01 9.6825772764703E-01 + 137 1.3600000000000E+00 6.8464819868518E-01 9.9341269748984E-01 + 138 1.3700000000000E+00 6.2736732565523E-01 1.0204143177659E+00 + 139 1.3800000000000E+00 5.6671440408884E-01 1.0491548244817E+00 + 140 1.3900000000000E+00 5.0289489295456E-01 1.0794926566356E+00 + 141 1.4000000000000E+00 4.3615482340259E-01 1.1112532498379E+00 + 142 1.4100000000000E+00 3.6677937922619E-01 1.1442302624066E+00 + 143 1.4200000000000E+00 2.9509097631907E-01 1.1781872258599E+00 + 144 1.4300000000000E+00 2.2144685593879E-01 1.2128596064668E+00 + 145 1.4400000000000E+00 1.4623621268450E-01 1.2479572593542E+00 + 146 1.4500000000000E+00 6.9876883965658E-02 1.2831672517157E+00 + 147 1.4600000000000E+00 -7.1883665937190E-03 1.3181570268917E+00 + 148 1.4700000000000E+00 -8.4495934109491E-02 1.3525778766616E+00 + 149 1.4800000000000E+00 -1.6156578314722E-01 1.3860686849806E+00 + 150 1.4900000000000E+00 -2.3790613716809E-01 1.4182599026983E+00 + 151 1.5000000000000E+00 -3.1301839579664E-01 1.4487777095409E+00 + 152 1.5100000000000E+00 -3.8640222568218E-01 1.4772483168947E+00 + 153 1.5200000000000E+00 -4.5756076802719E-01 1.5033023626933E+00 + 154 1.5300000000000E+00 -5.2600590381452E-01 1.5265793480492E+00 + 155 1.5400000000000E+00 -5.9126351641844E-01 1.5467320641935E+00 + 156 1.5500000000000E+00 -6.5287869063882E-01 1.5634309578062E+00 + 157 1.5600000000000E+00 -7.1042078727687E-01 1.5763683829572E+00 + 158 1.5700000000000E+00 -7.6348833317442E-01 1.5852626886273E+00 + 159 1.5800000000000E+00 -8.1171366816437E-01 1.5898620921410E+00 + 160 1.5900000000000E+00 -8.5476729261153E-01 1.5899482907999E+00 + 161 1.6000000000000E+00 -8.9236186214186E-01 1.5853397665502E+00 + 162 1.6100000000000E+00 -9.2425577973096E-01 1.5758947416050E+00 + 163 1.6200000000000E+00 -9.5025633951191E-01 1.5615137465584E+00 + 164 1.6300000000000E+00 -9.7022238142921E-01 1.5421417666258E+00 + 165 1.6400000000000E+00 -9.8406642112848E-01 1.5177699361599E+00 + 166 1.6500000000000E+00 -9.9175622522692E-01 1.4884367565244E+00 + 167 1.6600000000000E+00 -9.9331580822361E-01 1.4542288176325E+00 + 168 1.6700000000000E+00 -9.8882583376341E-01 1.4152810089759E+00 + 169 1.6800000000000E+00 -9.7842340966356E-01 1.3717762116816E+00 + 170 1.6900000000000E+00 -9.6230127297789E-01 1.3239444689856E+00 + 171 1.7000000000000E+00 -9.4070636832662E-01 1.2720616384397E+00 + 172 1.7100000000000E+00 -9.1393782967989E-01 1.2164475350868E+00 + 173 1.7200000000000E+00 -8.8234438266779E-01 1.1574635807000E+00 + 174 1.7300000000000E+00 -8.4632119121563E-01 1.0955099798940E+00 + 175 1.7400000000000E+00 -8.0630617879186E-01 1.0310224494310E+00 + 176 1.7500000000000E+00 -7.6277586073492E-01 9.6446853228353E-01 + 177 1.7600000000000E+00 -7.1624072989748E-01 8.9634353291696E-01 + 178 1.7700000000000E+00 -6.6724024318180E-01 8.2716611476997E-01 + 179 1.7800000000000E+00 -6.1633746133891E-01 7.5747360497771E-01 + 180 1.7900000000000E+00 -5.6411339861788E-01 6.8781705494319E-01 + 181 1.8000000000000E+00 -5.1116114245251E-01 6.1875610847059E-01 + 182 1.8100000000000E+00 -4.5807980624056E-01 5.5085373138829E-01 + 183 1.8200000000000E+00 -4.0546837678240E-01 4.8467085128566E-01 + 184 1.8300000000000E+00 -3.5391955582456E-01 4.2076102485343E-01 + 185 1.8400000000000E+00 -3.0401353002782E-01 3.5966487612878E-01 + 186 1.8500000000000E+00 -2.5631187752900E-01 3.0190461594386E-01 + 187 1.8600000000000E+00 -2.1135381630777E-01 2.4798167459996E-01 + 188 1.8700000000000E+00 -1.6965049781578E-01 1.9837131518899E-01 + 189 1.8800000000000E+00 -1.3167245017664E-01 1.5350792134018E-01 + 190 1.8900000000000E+00 -9.7849074849526E-02 1.1378786022816E-01 + 191 1.9000000000000E+00 -6.8564234590286E-02 7.9565667633433E-02 + 192 1.9100000000000E+00 -4.4152243907078E-02 5.1150583225683E-02 + 193 1.9200000000000E+00 -2.4902826628267E-02 2.8813302764518E-02 + 194 1.9300000000000E+00 -1.0976118325706E-02 1.2688635723805E-02 + 195 1.9400000000000E+00 -2.7485814407191E-03 3.1758001975503E-03 + 196 1.9500000000000E+00 2.6288052426677E-05 -3.0443901718058E-05 + 197 1.9600000000000E+00 4.8351689568342E-05 -5.5848044296363E-05 + 198 1.9700 -0. 0. + 199 1.9800 0. -0. + 200 1.9900 0. -0. + 201 2.0000 0. 0. + 202 2.0100 0. 0. + 203 2.0200 0. 0. + 204 2.0300 0. 0. + 205 2.0400 0. 0. + 206 2.0500 0. 0. + 207 2.0600 0. 0. + 208 2.0700 0. 0. + 209 2.0800 0. 0. + 210 2.0900 0. 0. + 211 2.1000 0. 0. + 212 2.1100 0. 0. + 213 2.1200 0. 0. + 214 2.1300 0. 0. + 215 2.1400 0. 0. + 216 2.1500 0. 0. + 217 2.1600 0. 0. + 218 2.1700 0. 0. + 219 2.1800 0. 0. + 220 2.1900 0. 0. + 221 2.2000 0. 0. + 222 2.2100 0. 0. + 223 2.2200 0. 0. + 224 2.2300 0. 0. + 225 2.2400 0. 0. + 226 2.2500 0. 0. + 227 2.2600 0. 0. + 228 2.2700 0. 0. + 229 2.2800 0. 0. + 230 2.2900 0. 0. + 231 2.3000 0. 0. + 232 2.3100 0. 0. + 233 2.3200 0. 0. + 234 2.3300 0. 0. + 235 2.3400 0. 0. + 236 2.3500 0. 0. + 237 2.3600 0. 0. + 238 2.3700 0. 0. + 239 2.3800 0. 0. + 240 2.3900 0. 0. + 241 2.4000 0. 0. + 242 2.4100 0. 0. + 243 2.4200 0. 0. + 244 2.4300 0. 0. + 245 2.4400 0. 0. + 246 2.4500 0. 0. + 247 2.4600 0. 0. + 248 2.4700 0. 0. + 249 2.4800 0. 0. + 250 2.4900 0. 0. + 251 2.5000 0. 0. + 252 2.5100 0. 0. + 253 2.5200 0. 0. + 254 2.5300 0. 0. + 255 2.5400 0. 0. + 256 2.5500 0. 0. + 257 2.5600 0. 0. + 258 2.5700 0. 0. + 259 2.5800 0. 0. + 260 2.5900 0. 0. + 261 2.6000 0. 0. + 262 2.6100 0. 0. + 263 2.6200 0. 0. + 264 2.6300 0. 0. + 265 2.6400 0. 0. + 266 2.6500 0. 0. + 267 2.6600 0. 0. + 268 2.6700 0. 0. + 269 2.6800 0. 0. + 270 2.6900 0. 0. + 271 2.7000 0. 0. + 272 2.7100 0. 0. + 273 2.7200 0. 0. + 274 2.7300 0. 0. + 275 2.7400 0. 0. + 276 2.7500 0. 0. + 277 2.7600 0. 0. + 278 2.7700 0. 0. + 279 2.7800 0. 0. + 280 2.7900 0. 0. + 281 2.8000 0. 0. + 282 2.8100 0. 0. + 283 2.8200 0. 0. + 284 2.8300 0. 0. + 285 2.8400 0. 0. + 286 2.8500 0. 0. + 287 2.8600 0. 0. + 288 2.8700 0. 0. + 289 2.8800 0. 0. + 290 2.8900 0. 0. + 291 2.9000 0. 0. + 292 2.9100 0. 0. + 293 2.9200 0. 0. + 294 2.9300 0. 0. + 295 2.9400 0. 0. + 296 2.9500 0. 0. + 297 2.9600 0. 0. + 298 2.9700 0. 0. + 299 2.9800 0. 0. + 300 2.9900 0. 0. + 301 3.0000 0. 0. + 302 3.0100 0. 0. + 303 3.0200 0. 0. + 304 3.0300 0. 0. + 305 3.0400 0. 0. + 306 3.0500 0. 0. + 307 3.0600 0. 0. + 308 3.0700 0. 0. + 309 3.0800 0. 0. + 310 3.0900 0. 0. + 311 3.1000 0. 0. + 312 3.1100 0. 0. + 313 3.1200 0. 0. + 314 3.1300 0. 0. + 315 3.1400 0. 0. + 316 3.1500 0. 0. + 317 3.1600 0. 0. + 318 3.1700 0. 0. + 319 3.1800 0. 0. + 320 3.1900 0. 0. + 321 3.2000 0. 0. + 322 3.2100 0. 0. + 323 3.2200 0. 0. + 324 3.2300 0. 0. + 325 3.2400 0. 0. + 326 3.2500 0. 0. + 327 3.2600 0. 0. + 328 3.2700 0. 0. + 329 3.2800 0. 0. + 330 3.2900 0. 0. + 331 3.3000 0. 0. + 332 3.3100 0. 0. + 333 3.3200 0. 0. + 334 3.3300 0. 0. + 335 3.3400 0. 0. + 336 3.3500 0. 0. + 337 3.3600 0. 0. + 338 3.3700 0. 0. + 339 3.3800 0. 0. + 340 3.3900 0. 0. + 341 3.4000 0. 0. + 342 3.4100 0. 0. + 343 3.4200 0. 0. + 344 3.4300 0. 0. + 345 3.4400 0. 0. + 346 3.4500 0. 0. + 347 3.4600 0. 0. + 348 3.4700 0. 0. + 349 3.4800 0. 0. + 350 3.4900 0. 0. + 351 3.5000 0. 0. + 352 3.5100 0. 0. + 353 3.5200 0. 0. + 354 3.5300 0. 0. + 355 3.5400 0. 0. + 356 3.5500 0. 0. + 357 3.5600 0. 0. + 358 3.5700 0. 0. + 359 3.5800 0. 0. + 360 3.5900 0. 0. + 361 3.6000 0. 0. + 362 3.6100 0. 0. + 363 3.6200 0. 0. + 364 3.6300 0. 0. + 365 3.6400 0. 0. + 366 3.6500 0. 0. + 367 3.6600 0. 0. + 368 3.6700 0. 0. + 369 3.6800 0. 0. + 370 3.6900 0. 0. + 371 3.7000 0. 0. + 372 3.7100 0. 0. + 373 3.7200 0. 0. + 374 3.7300 0. 0. + 375 3.7400 0. 0. + 376 3.7500 0. 0. + 377 3.7600 0. 0. + 378 3.7700 0. 0. + 379 3.7800 0. 0. + 380 3.7900 0. 0. + 381 3.8000 0. 0. + 382 3.8100 0. 0. + 383 3.8200 0. 0. + 384 3.8300 0. 0. + 385 3.8400 0. 0. + 386 3.8500 0. 0. + 387 3.8600 0. 0. + 388 3.8700 0. 0. + 389 3.8800 0. 0. + 390 3.8900 0. 0. + 391 3.9000 0. 0. + 392 3.9100 0. 0. + 393 3.9200 0. 0. + 394 3.9300 0. 0. + 395 3.9400 0. 0. + 396 3.9500 0. 0. + 397 3.9600 0. 0. + 398 3.9700 0. 0. + 399 3.9800 0. 0. + 400 3.9900 0. 0. + 401 4.0000 0. 0. + 402 4.0100 0. 0. + 403 4.0200 0. 0. + 404 4.0300 0. 0. + 405 4.0400 0. 0. + 406 4.0500 0. 0. + 407 4.0600 0. 0. + 408 4.0700 0. 0. + 409 4.0800 0. 0. + 410 4.0900 0. 0. + 411 4.1000 0. 0. + 412 4.1100 0. 0. + 413 4.1200 0. 0. + 414 4.1300 0. 0. + 415 4.1400 0. 0. + 416 4.1500 0. 0. + 417 4.1600 0. 0. + 418 4.1700 0. 0. + 419 4.1800 0. 0. + 420 4.1900 0. 0. + 421 4.2000 0. 0. + 422 4.2100 0. 0. + 423 4.2200 0. 0. + 424 4.2300 0. 0. + 425 4.2400 0. 0. + 426 4.2500 0. 0. + 427 4.2600 0. 0. + 428 4.2700 0. 0. + 429 4.2800 0. 0. + 430 4.2900 0. 0. + 431 4.3000 0. 0. + 432 4.3100 0. 0. + 433 4.3200 0. 0. + 434 4.3300 0. 0. + 435 4.3400 0. 0. + 436 4.3500 0. 0. + 437 4.3600 0. 0. + 438 4.3700 0. 0. + 439 4.3800 0. 0. + 440 4.3900 0. 0. + 441 4.4000 0. 0. + 442 4.4100 0. 0. + 443 4.4200 0. 0. + 444 4.4300 0. 0. + 445 4.4400 0. 0. + 446 4.4500 0. 0. + 447 4.4600 0. 0. + 448 4.4700 0. 0. + 449 4.4800 0. 0. + 450 4.4900 0. 0. + 451 4.5000 0. 0. + 452 4.5100 0. 0. + 453 4.5200 0. 0. + 454 4.5300 0. 0. + 455 4.5400 0. 0. + 456 4.5500 0. 0. + 457 4.5600 0. 0. + 458 4.5700 0. 0. + 459 4.5800 0. 0. + 460 4.5900 0. 0. + 461 4.6000 0. 0. + 462 4.6100 0. 0. + 463 4.6200 0. 0. + 464 4.6300 0. 0. + 465 4.6400 0. 0. + 466 4.6500 0. 0. + 467 4.6600 0. 0. + 468 4.6700 0. 0. + 469 4.6800 0. 0. + 470 4.6900 0. 0. + 471 4.7000 0. 0. + 472 4.7100 0. 0. + 473 4.7200 0. 0. + 474 4.7300 0. 0. + 475 4.7400 0. 0. + 476 4.7500 0. 0. + 477 4.7600 0. 0. + 478 4.7700 0. 0. + 479 4.7800 0. 0. + 480 4.7900 0. 0. + 481 4.8000 0. 0. + 482 4.8100 0. 0. + 483 4.8200 0. 0. + 484 4.8300 0. 0. + 485 4.8400 0. 0. + 486 4.8500 0. 0. + 487 4.8600 0. 0. + 488 4.8700 0. 0. + 489 4.8800 0. 0. + 490 4.8900 0. 0. + 491 4.9000 0. 0. + 492 4.9100 0. 0. + 493 4.9200 0. 0. + 494 4.9300 0. 0. + 495 4.9400 0. 0. + 496 4.9500 0. 0. + 497 4.9600 0. 0. + 498 4.9700 0. 0. + 499 4.9800 0. 0. + 500 4.9900 0. 0. + 501 5.0000 0. 0. + 502 5.0100 0. 0. + 503 5.0200 0. 0. + 504 5.0300 0. 0. + 505 5.0400 0. 0. + 506 5.0500 0. 0. + 507 5.0600 0. 0. + 508 5.0700 0. 0. + 509 5.0800 0. 0. + 510 5.0900 0. 0. + 511 5.1000 0. 0. + 512 5.1100 0. 0. + 513 5.1200 0. 0. + 514 5.1300 0. 0. + 515 5.1400 0. 0. + 516 5.1500 0. 0. + 517 5.1600 0. 0. + 518 5.1700 0. 0. + 519 5.1800 0. 0. + 520 5.1900 0. 0. + 521 5.2000 0. 0. + 522 5.2100 0. 0. + 523 5.2200 0. 0. + 524 5.2300 0. 0. + 525 5.2400 0. 0. + 526 5.2500 0. 0. + 527 5.2600 0. 0. + 528 5.2700 0. 0. + 529 5.2800 0. 0. + 530 5.2900 0. 0. + 531 5.3000 0. 0. + 532 5.3100 0. 0. + 533 5.3200 0. 0. + 534 5.3300 0. 0. + 535 5.3400 0. 0. + 536 5.3500 0. 0. + 537 5.3600 0. 0. + 538 5.3700 0. 0. + 539 5.3800 0. 0. + 540 5.3900 0. 0. + 541 5.4000 0. 0. + 542 5.4100 0. 0. + 543 5.4200 0. 0. + 544 5.4300 0. 0. + 545 5.4400 0. 0. + 546 5.4500 0. 0. + 547 5.4600 0. 0. + 548 5.4700 0. 0. + 549 5.4800 0. 0. + 550 5.4900 0. 0. + 551 5.5000 0. 0. + 552 5.5100 0. 0. + 553 5.5200 0. 0. + 554 5.5300 0. 0. + 555 5.5400 0. 0. + 556 5.5500 0. 0. + 557 5.5600 0. 0. + 558 5.5700 0. 0. + 559 5.5800 0. 0. + 560 5.5900 0. 0. + 561 5.6000 0. 0. + 562 5.6100 0. 0. + 563 5.6200 0. 0. + 564 5.6300 0. 0. + 565 5.6400 0. 0. + 566 5.6500 0. 0. + 567 5.6600 0. 0. + 568 5.6700 0. 0. + 569 5.6800 0. 0. + 570 5.6900 0. 0. + 571 5.7000 0. 0. + 572 5.7100 0. 0. + 573 5.7200 0. 0. + 574 5.7300 0. 0. + 575 5.7400 0. 0. + 576 5.7500 0. 0. + 577 5.7600 0. 0. + 578 5.7700 0. 0. + 579 5.7800 0. 0. + 580 5.7900 0. 0. + 581 5.8000 0. 0. + 582 5.8100 0. 0. + 583 5.8200 0. 0. + 584 5.8300 0. 0. + 585 5.8400 0. 0. + 586 5.8500 0. 0. + 587 5.8600 0. 0. + 588 5.8700 0. 0. + 589 5.8800 0. 0. + 590 5.8900 0. 0. + 591 5.9000 0. 0. + 592 5.9100 0. 0. + 593 5.9200 0. 0. + 594 5.9300 0. 0. + 595 5.9400 0. 0. + 596 5.9500 0. 0. + 597 5.9600 0. 0. + 598 5.9700 0. 0. + 599 5.9800 0. 0. + 600 5.9900 0. 0. + 2 -2.9159785658699E+00 -4.7574726963570E-01 + 1 0.0000000000000E+00 -4.4872391479628E-10 9.6014946839550E-10 + 2 1.0000000000000E-02 1.0682717887143E-05 -2.2508883245372E-06 + 3 2.0000000000000E-02 8.5470324349640E-05 -1.8106420365262E-05 + 4 3.0000000000000E-02 2.8850934902043E-04 -6.1664894798847E-05 + 5 4.0000000000000E-02 6.8402372543789E-04 -1.4799837788900E-04 + 6 5.0000000000000E-02 1.3363389144656E-03 -2.9360598172708E-04 + 7 6.0000000000000E-02 2.3098888590982E-03 -5.1682751244006E-04 + 8 7.0000000000000E-02 3.6692005846669E-03 -8.3820542699521E-04 + 9 8.0000000000000E-02 5.4788517071846E-03 -1.2807839973802E-03 + 10 9.0000000000000E-02 7.8033966592136E-03 -1.8703357506983E-03 + 11 1.0000000000000E-01 1.0707258078248E-02 -2.6355066141221E-03 + 12 1.1000000000000E-01 1.4254580516384E-02 -3.6078727215827E-03 + 13 1.2000000000000E-01 1.8509044410200E-02 -4.8219035095550E-03 + 14 1.3000000000000E-01 2.3533639083049E-02 -6.3148275139877E-03 + 15 1.4000000000000E-01 2.9390394424398E-02 -8.1263991497761E-03 + 16 1.5000000000000E-01 3.6140071787705E-02 -1.0298566676615E-02 + 17 1.6000000000000E-01 4.3841815554186E-02 -1.2875043498086E-02 + 18 1.7000000000000E-01 5.2552767709534E-02 -1.5900786871904E-02 + 19 1.8000000000000E-01 6.2327648658168E-02 -1.9421389994648E-02 + 20 1.9000000000000E-01 7.3218308340415E-02 -2.3482395232850E-02 + 21 2.0000000000000E-01 8.5273252506636E-02 -2.8128537971474E-02 + 22 2.1000000000000E-01 9.8537149725299E-02 -3.3402932111847E-02 + 23 2.2000000000000E-01 1.1305032534601E-01 -3.9346209645917E-02 + 24 2.3000000000000E-01 1.2884824919162E-01 -4.5995627937066E-02 + 25 2.4000000000000E-01 1.4596102420559E-01 -5.3384159327851E-02 + 26 2.5000000000000E-01 1.6441288362207E-01 -6.1539578452525E-02 + 27 2.6000000000000E-01 1.8422170445049E-01 -7.0483563142115E-02 + 28 2.7000000000000E-01 2.0539854516705E-01 -8.0230825060527E-02 + 29 2.8000000000000E-01 2.2794721547990E-01 -9.0788286194397E-02 + 30 2.9000000000000E-01 2.5186388588100E-01 -1.0215431703419E-01 + 31 3.0000000000000E-01 2.7713674441562E-01 -1.1431805173012E-01 + 32 3.1000000000000E-01 3.0374570769383E-01 -1.2725879469015E-01 + 33 3.2000000000000E-01 3.3166219264028E-01 -1.4094553201726E-01 + 34 3.3000000000000E-01 3.6084895483655E-01 -1.5533655987490E-01 + 35 3.4000000000000E-01 3.9125999856193E-01 -1.7037924033839E-01 + 36 3.5000000000000E-01 4.2284056279454E-01 -1.8600989356100E-01 + 37 3.6000000000000E-01 4.5552718650548E-01 -2.0215383317774E-01 + 38 3.7000000000000E-01 4.8924785557946E-01 -2.1872554981862E-01 + 39 3.8000000000000E-01 5.2392223263775E-01 -2.3562904543471E-01 + 40 3.9000000000000E-01 5.5946196994130E-01 -2.5275831888871E-01 + 41 4.0000000000000E-01 5.9577110442784E-01 -2.6999800096087E-01 + 42 4.1000000000000E-01 6.3274653280433E-01 -2.8722413460625E-01 + 43 4.2000000000000E-01 6.7027856349201E-01 -3.0430509400699E-01 + 44 4.3000000000000E-01 7.0825154112311E-01 -3.2110263373006E-01 + 45 4.4000000000000E-01 7.4654453823189E-01 -3.3747305716063E-01 + 46 4.5000000000000E-01 7.8503210778600E-01 -3.5326849137111E-01 + 47 4.6000000000000E-01 8.2358508928167E-01 -3.6833825373666E-01 + 48 4.7000000000000E-01 8.6207146029299E-01 -3.8253029395112E-01 + 49 4.8000000000000E-01 9.0035722463604E-01 -3.9569269366181E-01 + 50 4.9000000000000E-01 9.3830732769326E-01 -4.0767520475107E-01 + 51 5.0000000000000E-01 9.7578658895445E-01 -4.1833080636958E-01 + 52 5.1000000000000E-01 1.0126606414760E+00 -4.2751726018844E-01 + 53 5.2000000000000E-01 1.0487968677457E+00 -4.3509864299751E-01 + 54 5.3000000000000E-01 1.0840653213739E+00 -4.4094683574517E-01 + 55 5.4000000000000E-01 1.1183396241103E+00 -4.4494294839501E-01 + 56 5.5000000000000E-01 1.1514978279193E+00 -4.4697866056623E-01 + 57 5.6000000000000E-01 1.1834232322180E+00 -4.4695745882341E-01 + 58 5.7000000000000E-01 1.2140051469073E+00 -4.4479575267651E-01 + 59 5.8000000000000E-01 1.2431395924779E+00 -4.4042385283029E-01 + 60 5.9000000000000E-01 1.2707299292624E+00 -4.3378679696454E-01 + 61 6.0000000000000E-01 1.2966874088059E+00 -4.2484501030924E-01 + 62 6.1000000000000E-01 1.3209316413387E+00 -4.1357479047603E-01 + 63 6.2000000000000E-01 1.3433909744367E+00 -3.9996860838767E-01 + 64 6.3000000000000E-01 1.3640027791340E+00 -3.8403521967792E-01 + 65 6.4000000000000E-01 1.3827136409918E+00 -3.6579958357827E-01 + 66 6.5000000000000E-01 1.3994794549105E+00 -3.4530258902843E-01 + 67 6.6000000000000E-01 1.4142654237775E+00 -3.2260059050257E-01 + 68 6.7000000000000E-01 1.4270459623555E+00 -2.9776475879429E-01 + 69 6.8000000000000E-01 1.4378045091142E+00 -2.7088025470740E-01 + 70 6.9000000000000E-01 1.4465332499719E+00 -2.4204523621684E-01 + 71 7.0000000000000E-01 1.4532327591292E+00 -2.1136971215420E-01 + 72 7.1000000000000E-01 1.4579115633157E+00 -1.7897425779603E-01 + 73 7.2000000000000E-01 1.4605856368297E+00 -1.4498860985540E-01 + 74 7.3000000000000E-01 1.4612778357006E+00 -1.0955016026275E-01 + 75 7.4000000000000E-01 1.4600172801377E+00 -7.2802369740434E-02 + 76 7.5000000000000E-01 1.4568386951303E+00 -3.4893123500723E-02 + 77 7.6000000000000E-01 1.4517817196239E+00 4.0269475958820E-03 + 78 7.7000000000000E-01 1.4448901951030E+00 4.3806156412207E-02 + 79 7.8000000000000E-01 1.4362114446591E+00 8.4293435103456E-02 + 80 7.9000000000000E-01 1.4257955537057E+00 1.2533997258568E-01 + 81 8.0000000000000E-01 1.4136946634194E+00 1.6680079000165E-01 + 82 8.1000000000000E-01 1.3999622877373E+00 2.0853623103770E-01 + 83 8.2000000000000E-01 1.3846526643242E+00 2.5041334505203E-01 + 84 8.3000000000000E-01 1.3678201493568E+00 2.9230714242255E-01 + 85 8.4000000000000E-01 1.3495186652421E+00 3.3410170329079E-01 + 86 8.5000000000000E-01 1.3298012095236E+00 3.7569112294668E-01 + 87 8.6000000000000E-01 1.3087194322345E+00 4.1698027943857E-01 + 88 8.7000000000000E-01 1.2863232878409E+00 4.5788541157325E-01 + 89 8.8000000000000E-01 1.2626607667077E+00 4.9833449825484E-01 + 90 8.9000000000000E-01 1.2377777097230E+00 5.3826743306201E-01 + 91 9.0000000000000E-01 1.2117177083555E+00 5.7763599103665E-01 + 92 9.1000000000000E-01 1.1845220910133E+00 6.1640358781063E-01 + 93 9.2000000000000E-01 1.1562299951464E+00 6.5454483438503E-01 + 94 9.3000000000000E-01 1.1268785230980E+00 6.9204489405024E-01 + 95 9.4000000000000E-01 1.0965029783009E+00 7.2889865104981E-01 + 96 9.5000000000000E-01 1.0651371770388E+00 7.6510970359853E-01 + 97 9.6000000000000E-01 1.0328138296826E+00 8.0068919671998E-01 + 98 9.7000000000000E-01 9.9956498407940E-01 8.3565451302663E-01 + 99 9.8000000000000E-01 9.6542252264209E-01 8.7002784198660E-01 + 100 9.9000000000000E-01 9.3041870367797E-01 9.0383465036315E-01 + 101 1.0000000000000E+00 8.9458673661607E-01 9.3710207834566E-01 + 102 1.0100000000000E+00 8.5796138006887E-01 9.6985728737814E-01 + 103 1.0200000000000E+00 8.2057955109895E-01 1.0021257868126E+00 + 104 1.0300000000000E+00 7.8248093366990E-01 1.0339297672435E+00 + 105 1.0400000000000E+00 7.4370857405021E-01 1.0652864687040E+00 + 106 1.0500000000000E+00 7.0430945091315E-01 1.0962066118140E+00 + 107 1.0600000000000E+00 6.6433500803951E-01 1.1266929194578E+00 + 108 1.0700000000000E+00 6.2384163788042E-01 1.1567387556417E+00 + 109 1.0800000000000E+00 5.8289110477564E-01 1.1863269068435E+00 + 110 1.0900000000000E+00 5.4155089733791E-01 1.2154285294316E+00 + 111 1.1000000000000E+00 4.9989450040305E-01 1.2440022846239E+00 + 112 1.1100000000000E+00 4.5800157799388E-01 1.2719936799956E+00 + 113 1.1200000000000E+00 4.1595805994147E-01 1.2993346337718E+00 + 114 1.1300000000000E+00 3.7385612613639E-01 1.3259432750744E+00 + 115 1.1400000000000E+00 3.3179408382199E-01 1.3517239899972E+00 + 116 1.1500000000000E+00 2.8987613488055E-01 1.3765677198767E+00 + 117 1.1600000000000E+00 2.4821203166977E-01 1.4003525144795E+00 + 118 1.1700000000000E+00 2.0691662162923E-01 1.4229443390750E+00 + 119 1.1800000000000E+00 1.6610928256344E-01 1.4441981305652E+00 + 120 1.1900000000000E+00 1.2591325219751E-01 1.4639590940552E+00 + 121 1.2000000000000E+00 8.6454857275386E-02 1.4820642275106E+00 + 122 1.2100000000000E+00 4.7862649088425E-02 1.4983440585495E+00 + 123 1.2200000000000E+00 1.0266453884876E-02 1.5126245739496E+00 + 124 1.2300000000000E+00 -2.6203651934293E-02 1.5247293192453E+00 + 125 1.2400000000000E+00 -6.1418430576078E-02 1.5344816428186E+00 + 126 1.2500000000000E+00 -9.5250623104683E-02 1.5417070562483E+00 + 127 1.2600000000000E+00 -1.2757612765828E-01 1.5462356803988E+00 + 128 1.2700000000000E+00 -1.5827520122349E-01 1.5479047448284E+00 + 129 1.2800000000000E+00 -1.8723366986382E-01 1.5465611066322E+00 + 130 1.2900000000000E+00 -2.1434413180044E-01 1.5420637538190E+00 + 131 1.3000000000000E+00 -2.3950713745398E-01 1.5342862577718E+00 + 132 1.3100000000000E+00 -2.6263233048618E-01 1.5231191392883E+00 + 133 1.3200000000000E+00 -2.8363953402645E-01 1.5084721131265E+00 + 134 1.3300000000000E+00 -3.0245976663900E-01 1.4902761769153E+00 + 135 1.3400000000000E+00 -3.1903617317472E-01 1.4684855117032E+00 + 136 1.3500000000000E+00 -3.3332485645399E-01 1.4430791633149E+00 + 137 1.3600000000000E+00 -3.4529559673153E-01 1.4140624760212E+00 + 138 1.3700000000000E+00 -3.5493244710069E-01 1.3814682528177E+00 + 139 1.3800000000000E+00 -3.6223419437208E-01 1.3453576197661E+00 + 140 1.3900000000000E+00 -3.6721467651105E-01 1.3058205753930E+00 + 141 1.4000000000000E+00 -3.6990294939913E-01 1.2629762099593E+00 + 142 1.4100000000000E+00 -3.7034329750797E-01 1.2169725835484E+00 + 143 1.4200000000000E+00 -3.6859508497753E-01 1.1679862562191E+00 + 144 1.4300000000000E+00 -3.6473244557915E-01 1.1162214679468E+00 + 145 1.4400000000000E+00 -3.5884381208238E-01 1.0619089706573E+00 + 146 1.4500000000000E+00 -3.5103128758999E-01 1.0053045192359E+00 + 147 1.4600000000000E+00 -3.4140986347007E-01 9.4668703300792E-01 + 148 1.4700000000000E+00 -3.3010649051906E-01 8.8635644365220E-01 + 149 1.4800000000000E+00 -3.1725901194828E-01 8.2463124985668E-01 + 150 1.4900000000000E+00 -3.0301496865087E-01 7.6184580315361E-01 + 151 1.5000000000000E+00 -2.8753028895810E-01 6.9834735323248E-01 + 152 1.5100000000000E+00 -2.7096787670350E-01 6.3449288456187E-01 + 153 1.5200000000000E+00 -2.5349611286260E-01 5.7064577931313E-01 + 154 1.5300000000000E+00 -2.3528728730319E-01 5.0717234432409E-01 + 155 1.5400000000000E+00 -2.1651597824153E-01 4.4443824211219E-01 + 156 1.5500000000000E+00 -1.9735739784541E-01 3.8280486773054E-01 + 157 1.5600000000000E+00 -1.7798572303807E-01 3.2262571451371E-01 + 158 1.5700000000000E+00 -1.5857243092754E-01 2.6424277246619E-01 + 159 1.5800000000000E+00 -1.3928465840809E-01 2.0798300318960E-01 + 160 1.5900000000000E+00 -1.2028360534946E-01 1.5415493481730E-01 + 161 1.6000000000000E+00 -1.0172300040562E-01 1.0304541942773E-01 + 162 1.6100000000000E+00 -8.3747647840742E-02 5.4916593849292E-02 + 163 1.6200000000000E+00 -6.6492072892564E-02 1.0003082663661E-02 + 164 1.6300000000000E+00 -5.0079282080133E-02 -3.1490520417598E-02 + 165 1.6400000000000E+00 -3.4619653534504E-02 -6.9391859741300E-02 + 166 1.6500000000000E+00 -2.0209970888541E-02 -1.0356268399419E-01 + 167 1.6600000000000E+00 -6.9326125422759E-03 -1.3390034608900E-01 + 168 1.6700000000000E+00 5.1450937684539E-03 -1.6033891552351E-01 + 169 1.6800000000000E+00 1.5971343200500E-02 -1.8284988674460E-01 + 170 1.6900000000000E+00 2.5510147072134E-02 -2.0144247196360E-01 + 171 1.7000000000000E+00 3.3741443644969E-02 -2.1616347197014E-01 + 172 1.7100000000000E+00 4.0661025180037E-02 -2.2709672371639E-01 + 173 1.7200000000000E+00 4.6280282345407E-02 -2.3436212872176E-01 + 174 1.7300000000000E+00 5.0625769366793E-02 -2.3811427161246E-01 + 175 1.7400000000000E+00 5.3738595594019E-02 -2.3854064329135E-01 + 176 1.7500000000000E+00 5.5673651377155E-02 -2.3585948826906E-01 + 177 1.7600000000000E+00 5.6498678268280E-02 -2.3031730049017E-01 + 178 1.7700000000000E+00 5.6293195574249E-02 -2.2218599652882E-01 + 179 1.7800000000000E+00 5.5147297143536E-02 -2.1175979921637E-01 + 180 1.7900000000000E+00 5.3160333953361E-02 -1.9935186855067E-01 + 181 1.8000000000000E+00 5.0439499600931E-02 -1.8529072027811E-01 + 182 1.8100000000000E+00 4.7098336948350E-02 -1.6991647482505E-01 + 183 1.8200000000000E+00 4.3255186881937E-02 -1.5357697754005E-01 + 184 1.8300000000000E+00 3.9031574875922E-02 -1.3662384938844E-01 + 185 1.8400000000000E+00 3.4550617260957E-02 -1.1940828713632E-01 + 186 1.8500000000000E+00 2.9935070408265E-02 -1.0227613402298E-01 + 187 1.8600000000000E+00 2.5303637614343E-02 -8.5561920316439E-02 + 188 1.8700000000000E+00 2.0770306591763E-02 -6.9586075877414E-02 + 189 1.8800000000000E+00 1.6449762334267E-02 -5.4656545024692E-02 + 190 1.8900000000000E+00 1.2449531002761E-02 -4.1059344616364E-02 + 191 1.9000000000000E+00 8.8686933437633E-03 -2.9055478478775E-02 + 192 1.9100000000000E+00 5.7967295264727E-03 -1.8878152158149E-02 + 193 1.9200000000000E+00 3.3137135277579E-03 -1.0734117043229E-02 + 194 1.9300000000000E+00 1.4781230253499E-03 -4.7654269484593E-03 + 195 1.9400000000000E+00 3.7424531802422E-04 -1.2013010593677E-03 + 196 1.9500000000000E+00 -3.6454342297712E-06 1.1643231976233E-05 + 197 1.9600000000000E+00 -6.6837132764144E-06 2.1330713101699E-05 + 198 1.9700 0. -0. + 199 1.9800 -0. 0. + 200 1.9900 -0. 0. + 201 2.0000 0. 0. + 202 2.0100 0. 0. + 203 2.0200 0. 0. + 204 2.0300 0. 0. + 205 2.0400 0. 0. + 206 2.0500 0. 0. + 207 2.0600 0. 0. + 208 2.0700 0. 0. + 209 2.0800 0. 0. + 210 2.0900 0. 0. + 211 2.1000 0. 0. + 212 2.1100 0. 0. + 213 2.1200 0. 0. + 214 2.1300 0. 0. + 215 2.1400 0. 0. + 216 2.1500 0. 0. + 217 2.1600 0. 0. + 218 2.1700 0. 0. + 219 2.1800 0. 0. + 220 2.1900 0. 0. + 221 2.2000 0. 0. + 222 2.2100 0. 0. + 223 2.2200 0. 0. + 224 2.2300 0. 0. + 225 2.2400 0. 0. + 226 2.2500 0. 0. + 227 2.2600 0. 0. + 228 2.2700 0. 0. + 229 2.2800 0. 0. + 230 2.2900 0. 0. + 231 2.3000 0. 0. + 232 2.3100 0. 0. + 233 2.3200 0. 0. + 234 2.3300 0. 0. + 235 2.3400 0. 0. + 236 2.3500 0. 0. + 237 2.3600 0. 0. + 238 2.3700 0. 0. + 239 2.3800 0. 0. + 240 2.3900 0. 0. + 241 2.4000 0. 0. + 242 2.4100 0. 0. + 243 2.4200 0. 0. + 244 2.4300 0. 0. + 245 2.4400 0. 0. + 246 2.4500 0. 0. + 247 2.4600 0. 0. + 248 2.4700 0. 0. + 249 2.4800 0. 0. + 250 2.4900 0. 0. + 251 2.5000 0. 0. + 252 2.5100 0. 0. + 253 2.5200 0. 0. + 254 2.5300 0. 0. + 255 2.5400 0. 0. + 256 2.5500 0. 0. + 257 2.5600 0. 0. + 258 2.5700 0. 0. + 259 2.5800 0. 0. + 260 2.5900 0. 0. + 261 2.6000 0. 0. + 262 2.6100 0. 0. + 263 2.6200 0. 0. + 264 2.6300 0. 0. + 265 2.6400 0. 0. + 266 2.6500 0. 0. + 267 2.6600 0. 0. + 268 2.6700 0. 0. + 269 2.6800 0. 0. + 270 2.6900 0. 0. + 271 2.7000 0. 0. + 272 2.7100 0. 0. + 273 2.7200 0. 0. + 274 2.7300 0. 0. + 275 2.7400 0. 0. + 276 2.7500 0. 0. + 277 2.7600 0. 0. + 278 2.7700 0. 0. + 279 2.7800 0. 0. + 280 2.7900 0. 0. + 281 2.8000 0. 0. + 282 2.8100 0. 0. + 283 2.8200 0. 0. + 284 2.8300 0. 0. + 285 2.8400 0. 0. + 286 2.8500 0. 0. + 287 2.8600 0. 0. + 288 2.8700 0. 0. + 289 2.8800 0. 0. + 290 2.8900 0. 0. + 291 2.9000 0. 0. + 292 2.9100 0. 0. + 293 2.9200 0. 0. + 294 2.9300 0. 0. + 295 2.9400 0. 0. + 296 2.9500 0. 0. + 297 2.9600 0. 0. + 298 2.9700 0. 0. + 299 2.9800 0. 0. + 300 2.9900 0. 0. + 301 3.0000 0. 0. + 302 3.0100 0. 0. + 303 3.0200 0. 0. + 304 3.0300 0. 0. + 305 3.0400 0. 0. + 306 3.0500 0. 0. + 307 3.0600 0. 0. + 308 3.0700 0. 0. + 309 3.0800 0. 0. + 310 3.0900 0. 0. + 311 3.1000 0. 0. + 312 3.1100 0. 0. + 313 3.1200 0. 0. + 314 3.1300 0. 0. + 315 3.1400 0. 0. + 316 3.1500 0. 0. + 317 3.1600 0. 0. + 318 3.1700 0. 0. + 319 3.1800 0. 0. + 320 3.1900 0. 0. + 321 3.2000 0. 0. + 322 3.2100 0. 0. + 323 3.2200 0. 0. + 324 3.2300 0. 0. + 325 3.2400 0. 0. + 326 3.2500 0. 0. + 327 3.2600 0. 0. + 328 3.2700 0. 0. + 329 3.2800 0. 0. + 330 3.2900 0. 0. + 331 3.3000 0. 0. + 332 3.3100 0. 0. + 333 3.3200 0. 0. + 334 3.3300 0. 0. + 335 3.3400 0. 0. + 336 3.3500 0. 0. + 337 3.3600 0. 0. + 338 3.3700 0. 0. + 339 3.3800 0. 0. + 340 3.3900 0. 0. + 341 3.4000 0. 0. + 342 3.4100 0. 0. + 343 3.4200 0. 0. + 344 3.4300 0. 0. + 345 3.4400 0. 0. + 346 3.4500 0. 0. + 347 3.4600 0. 0. + 348 3.4700 0. 0. + 349 3.4800 0. 0. + 350 3.4900 0. 0. + 351 3.5000 0. 0. + 352 3.5100 0. 0. + 353 3.5200 0. 0. + 354 3.5300 0. 0. + 355 3.5400 0. 0. + 356 3.5500 0. 0. + 357 3.5600 0. 0. + 358 3.5700 0. 0. + 359 3.5800 0. 0. + 360 3.5900 0. 0. + 361 3.6000 0. 0. + 362 3.6100 0. 0. + 363 3.6200 0. 0. + 364 3.6300 0. 0. + 365 3.6400 0. 0. + 366 3.6500 0. 0. + 367 3.6600 0. 0. + 368 3.6700 0. 0. + 369 3.6800 0. 0. + 370 3.6900 0. 0. + 371 3.7000 0. 0. + 372 3.7100 0. 0. + 373 3.7200 0. 0. + 374 3.7300 0. 0. + 375 3.7400 0. 0. + 376 3.7500 0. 0. + 377 3.7600 0. 0. + 378 3.7700 0. 0. + 379 3.7800 0. 0. + 380 3.7900 0. 0. + 381 3.8000 0. 0. + 382 3.8100 0. 0. + 383 3.8200 0. 0. + 384 3.8300 0. 0. + 385 3.8400 0. 0. + 386 3.8500 0. 0. + 387 3.8600 0. 0. + 388 3.8700 0. 0. + 389 3.8800 0. 0. + 390 3.8900 0. 0. + 391 3.9000 0. 0. + 392 3.9100 0. 0. + 393 3.9200 0. 0. + 394 3.9300 0. 0. + 395 3.9400 0. 0. + 396 3.9500 0. 0. + 397 3.9600 0. 0. + 398 3.9700 0. 0. + 399 3.9800 0. 0. + 400 3.9900 0. 0. + 401 4.0000 0. 0. + 402 4.0100 0. 0. + 403 4.0200 0. 0. + 404 4.0300 0. 0. + 405 4.0400 0. 0. + 406 4.0500 0. 0. + 407 4.0600 0. 0. + 408 4.0700 0. 0. + 409 4.0800 0. 0. + 410 4.0900 0. 0. + 411 4.1000 0. 0. + 412 4.1100 0. 0. + 413 4.1200 0. 0. + 414 4.1300 0. 0. + 415 4.1400 0. 0. + 416 4.1500 0. 0. + 417 4.1600 0. 0. + 418 4.1700 0. 0. + 419 4.1800 0. 0. + 420 4.1900 0. 0. + 421 4.2000 0. 0. + 422 4.2100 0. 0. + 423 4.2200 0. 0. + 424 4.2300 0. 0. + 425 4.2400 0. 0. + 426 4.2500 0. 0. + 427 4.2600 0. 0. + 428 4.2700 0. 0. + 429 4.2800 0. 0. + 430 4.2900 0. 0. + 431 4.3000 0. 0. + 432 4.3100 0. 0. + 433 4.3200 0. 0. + 434 4.3300 0. 0. + 435 4.3400 0. 0. + 436 4.3500 0. 0. + 437 4.3600 0. 0. + 438 4.3700 0. 0. + 439 4.3800 0. 0. + 440 4.3900 0. 0. + 441 4.4000 0. 0. + 442 4.4100 0. 0. + 443 4.4200 0. 0. + 444 4.4300 0. 0. + 445 4.4400 0. 0. + 446 4.4500 0. 0. + 447 4.4600 0. 0. + 448 4.4700 0. 0. + 449 4.4800 0. 0. + 450 4.4900 0. 0. + 451 4.5000 0. 0. + 452 4.5100 0. 0. + 453 4.5200 0. 0. + 454 4.5300 0. 0. + 455 4.5400 0. 0. + 456 4.5500 0. 0. + 457 4.5600 0. 0. + 458 4.5700 0. 0. + 459 4.5800 0. 0. + 460 4.5900 0. 0. + 461 4.6000 0. 0. + 462 4.6100 0. 0. + 463 4.6200 0. 0. + 464 4.6300 0. 0. + 465 4.6400 0. 0. + 466 4.6500 0. 0. + 467 4.6600 0. 0. + 468 4.6700 0. 0. + 469 4.6800 0. 0. + 470 4.6900 0. 0. + 471 4.7000 0. 0. + 472 4.7100 0. 0. + 473 4.7200 0. 0. + 474 4.7300 0. 0. + 475 4.7400 0. 0. + 476 4.7500 0. 0. + 477 4.7600 0. 0. + 478 4.7700 0. 0. + 479 4.7800 0. 0. + 480 4.7900 0. 0. + 481 4.8000 0. 0. + 482 4.8100 0. 0. + 483 4.8200 0. 0. + 484 4.8300 0. 0. + 485 4.8400 0. 0. + 486 4.8500 0. 0. + 487 4.8600 0. 0. + 488 4.8700 0. 0. + 489 4.8800 0. 0. + 490 4.8900 0. 0. + 491 4.9000 0. 0. + 492 4.9100 0. 0. + 493 4.9200 0. 0. + 494 4.9300 0. 0. + 495 4.9400 0. 0. + 496 4.9500 0. 0. + 497 4.9600 0. 0. + 498 4.9700 0. 0. + 499 4.9800 0. 0. + 500 4.9900 0. 0. + 501 5.0000 0. 0. + 502 5.0100 0. 0. + 503 5.0200 0. 0. + 504 5.0300 0. 0. + 505 5.0400 0. 0. + 506 5.0500 0. 0. + 507 5.0600 0. 0. + 508 5.0700 0. 0. + 509 5.0800 0. 0. + 510 5.0900 0. 0. + 511 5.1000 0. 0. + 512 5.1100 0. 0. + 513 5.1200 0. 0. + 514 5.1300 0. 0. + 515 5.1400 0. 0. + 516 5.1500 0. 0. + 517 5.1600 0. 0. + 518 5.1700 0. 0. + 519 5.1800 0. 0. + 520 5.1900 0. 0. + 521 5.2000 0. 0. + 522 5.2100 0. 0. + 523 5.2200 0. 0. + 524 5.2300 0. 0. + 525 5.2400 0. 0. + 526 5.2500 0. 0. + 527 5.2600 0. 0. + 528 5.2700 0. 0. + 529 5.2800 0. 0. + 530 5.2900 0. 0. + 531 5.3000 0. 0. + 532 5.3100 0. 0. + 533 5.3200 0. 0. + 534 5.3300 0. 0. + 535 5.3400 0. 0. + 536 5.3500 0. 0. + 537 5.3600 0. 0. + 538 5.3700 0. 0. + 539 5.3800 0. 0. + 540 5.3900 0. 0. + 541 5.4000 0. 0. + 542 5.4100 0. 0. + 543 5.4200 0. 0. + 544 5.4300 0. 0. + 545 5.4400 0. 0. + 546 5.4500 0. 0. + 547 5.4600 0. 0. + 548 5.4700 0. 0. + 549 5.4800 0. 0. + 550 5.4900 0. 0. + 551 5.5000 0. 0. + 552 5.5100 0. 0. + 553 5.5200 0. 0. + 554 5.5300 0. 0. + 555 5.5400 0. 0. + 556 5.5500 0. 0. + 557 5.5600 0. 0. + 558 5.5700 0. 0. + 559 5.5800 0. 0. + 560 5.5900 0. 0. + 561 5.6000 0. 0. + 562 5.6100 0. 0. + 563 5.6200 0. 0. + 564 5.6300 0. 0. + 565 5.6400 0. 0. + 566 5.6500 0. 0. + 567 5.6600 0. 0. + 568 5.6700 0. 0. + 569 5.6800 0. 0. + 570 5.6900 0. 0. + 571 5.7000 0. 0. + 572 5.7100 0. 0. + 573 5.7200 0. 0. + 574 5.7300 0. 0. + 575 5.7400 0. 0. + 576 5.7500 0. 0. + 577 5.7600 0. 0. + 578 5.7700 0. 0. + 579 5.7800 0. 0. + 580 5.7900 0. 0. + 581 5.8000 0. 0. + 582 5.8100 0. 0. + 583 5.8200 0. 0. + 584 5.8300 0. 0. + 585 5.8400 0. 0. + 586 5.8500 0. 0. + 587 5.8600 0. 0. + 588 5.8700 0. 0. + 589 5.8800 0. 0. + 590 5.8900 0. 0. + 591 5.9000 0. 0. + 592 5.9100 0. 0. + 593 5.9200 0. 0. + 594 5.9300 0. 0. + 595 5.9400 0. 0. + 596 5.9500 0. 0. + 597 5.9600 0. 0. + 598 5.9700 0. 0. + 599 5.9800 0. 0. + 600 5.9900 0. 0. + 4 + 1 0.0000000000000E+00 -2.7392696720782E+00 + 2 1.0000000000000E-02 -2.7392215082763E+00 + 3 2.0000000000000E-02 -2.7390768516102E+00 + 4 3.0000000000000E-02 -2.7388358333454E+00 + 5 4.0000000000000E-02 -2.7384985677445E+00 + 6 5.0000000000000E-02 -2.7380652140687E+00 + 7 6.0000000000000E-02 -2.7375359760041E+00 + 8 7.0000000000000E-02 -2.7369111008800E+00 + 9 8.0000000000000E-02 -2.7361908787147E+00 + 10 9.0000000000000E-02 -2.7353756411130E+00 + 11 1.0000000000000E-01 -2.7344657600146E+00 + 12 1.1000000000000E-01 -2.7334616463048E+00 + 13 1.2000000000000E-01 -2.7323637483000E+00 + 14 1.3000000000000E-01 -2.7311725501189E+00 + 15 1.4000000000000E-01 -2.7298885699537E+00 + 16 1.5000000000000E-01 -2.7285123582420E+00 + 17 1.6000000000000E-01 -2.7270444957643E+00 + 18 1.7000000000000E-01 -2.7254855916790E+00 + 19 1.8000000000000E-01 -2.7238362814954E+00 + 20 1.9000000000000E-01 -2.7220972250111E+00 + 21 2.0000000000000E-01 -2.7202691042068E+00 + 22 2.1000000000000E-01 -2.7183526211396E+00 + 23 2.2000000000000E-01 -2.7163484958079E+00 + 24 2.3000000000000E-01 -2.7142574640259E+00 + 25 2.4000000000000E-01 -2.7120802753135E+00 + 26 2.5000000000000E-01 -2.7098176907857E+00 + 27 2.6000000000000E-01 -2.7074704810876E+00 + 28 2.7000000000000E-01 -2.7050394243528E+00 + 29 2.8000000000000E-01 -2.7025253041926E+00 + 30 2.9000000000000E-01 -2.6999289077407E+00 + 31 3.0000000000000E-01 -2.6972510237380E+00 + 32 3.1000000000000E-01 -2.6944924406723E+00 + 33 3.2000000000000E-01 -2.6916539449686E+00 + 34 3.3000000000000E-01 -2.6887363192333E+00 + 35 3.4000000000000E-01 -2.6857403405683E+00 + 36 3.5000000000000E-01 -2.6826667789299E+00 + 37 3.6000000000000E-01 -2.6795163955609E+00 + 38 3.7000000000000E-01 -2.6762899414732E+00 + 39 3.8000000000000E-01 -2.6729881560004E+00 + 40 3.9000000000000E-01 -2.6696117654181E+00 + 41 4.0000000000000E-01 -2.6661614816019E+00 + 42 4.1000000000000E-01 -2.6626380007851E+00 + 43 4.2000000000000E-01 -2.6590420023580E+00 + 44 4.3000000000000E-01 -2.6553741477316E+00 + 45 4.4000000000000E-01 -2.6516350792775E+00 + 46 4.5000000000000E-01 -2.6478254193328E+00 + 47 4.6000000000000E-01 -2.6439457692683E+00 + 48 4.7000000000000E-01 -2.6399967086339E+00 + 49 4.8000000000000E-01 -2.6359787943761E+00 + 50 4.9000000000000E-01 -2.6318925601269E+00 + 51 5.0000000000000E-01 -2.6277385155786E+00 + 52 5.1000000000000E-01 -2.6235171459265E+00 + 53 5.2000000000000E-01 -2.6192289114155E+00 + 54 5.3000000000000E-01 -2.6148742469544E+00 + 55 5.4000000000000E-01 -2.6104535618319E+00 + 56 5.5000000000000E-01 -2.6059672395302E+00 + 57 5.6000000000000E-01 -2.6014156376233E+00 + 58 5.7000000000000E-01 -2.5967990877900E+00 + 59 5.8000000000000E-01 -2.5921178959213E+00 + 60 5.9000000000000E-01 -2.5873723423418E+00 + 61 6.0000000000000E-01 -2.5825626821384E+00 + 62 6.1000000000000E-01 -2.5776891455980E+00 + 63 6.2000000000000E-01 -2.5727519387619E+00 + 64 6.3000000000000E-01 -2.5677512440973E+00 + 65 6.4000000000000E-01 -2.5626872212827E+00 + 66 6.5000000000000E-01 -2.5575600081027E+00 + 67 6.6000000000000E-01 -2.5523697214700E+00 + 68 6.7000000000000E-01 -2.5471164585525E+00 + 69 6.8000000000000E-01 -2.5418002980204E+00 + 70 6.9000000000000E-01 -2.5364213013892E+00 + 71 7.0000000000000E-01 -2.5309795144799E+00 + 72 7.1000000000000E-01 -2.5254749689846E+00 + 73 7.2000000000000E-01 -2.5199076841129E+00 + 74 7.3000000000000E-01 -2.5142776683317E+00 + 75 7.4000000000000E-01 -2.5085849212046E+00 + 76 7.5000000000000E-01 -2.5028294352977E+00 + 77 7.6000000000000E-01 -2.4970111981380E+00 + 78 7.7000000000000E-01 -2.4911301942510E+00 + 79 7.8000000000000E-01 -2.4851864072580E+00 + 80 7.9000000000000E-01 -2.4791798219786E+00 + 81 8.0000000000000E-01 -2.4731104265866E+00 + 82 8.1000000000000E-01 -2.4669782147954E+00 + 83 8.2000000000000E-01 -2.4607831880195E+00 + 84 8.3000000000000E-01 -2.4545253575707E+00 + 85 8.4000000000000E-01 -2.4482047467971E+00 + 86 8.5000000000000E-01 -2.4418213932385E+00 + 87 8.6000000000000E-01 -2.4353753507197E+00 + 88 8.7000000000000E-01 -2.4288666914030E+00 + 89 8.8000000000000E-01 -2.4222955077720E+00 + 90 8.9000000000000E-01 -2.4156619145433E+00 + 91 9.0000000000000E-01 -2.4089660505312E+00 + 92 9.1000000000000E-01 -2.4022080803967E+00 + 93 9.2000000000000E-01 -2.3953881962075E+00 + 94 9.3000000000000E-01 -2.3885066191329E+00 + 95 9.4000000000000E-01 -2.3815636007013E+00 + 96 9.5000000000000E-01 -2.3745594241945E+00 + 97 9.6000000000000E-01 -2.3674944057656E+00 + 98 9.7000000000000E-01 -2.3603688954939E+00 + 99 9.8000000000000E-01 -2.3531832782298E+00 + 100 9.9000000000000E-01 -2.3459379743736E+00 + 101 1.0000000000000E+00 -2.3386334404307E+00 + 102 1.0100000000000E+00 -2.3312701694836E+00 + 103 1.0200000000000E+00 -2.3238486914660E+00 + 104 1.0300000000000E+00 -2.3163695733160E+00 + 105 1.0400000000000E+00 -2.3088334189652E+00 + 106 1.0500000000000E+00 -2.3012408692183E+00 + 107 1.0600000000000E+00 -2.2935926014450E+00 + 108 1.0700000000000E+00 -2.2858893291832E+00 + 109 1.0800000000000E+00 -2.2781318015886E+00 + 110 1.0900000000000E+00 -2.2703208027864E+00 + 111 1.1000000000000E+00 -2.2624571510801E+00 + 112 1.1100000000000E+00 -2.2545416981060E+00 + 113 1.1200000000000E+00 -2.2465753278420E+00 + 114 1.1300000000000E+00 -2.2385589555852E+00 + 115 1.1400000000000E+00 -2.2304935268293E+00 + 116 1.1500000000000E+00 -2.2223800160795E+00 + 117 1.1600000000000E+00 -2.2142194256645E+00 + 118 1.1700000000000E+00 -2.2060127844444E+00 + 119 1.1800000000000E+00 -2.1977611465812E+00 + 120 1.1900000000000E+00 -2.1894655902116E+00 + 121 1.2000000000000E+00 -2.1811272162064E+00 + 122 1.2100000000000E+00 -2.1727471468867E+00 + 123 1.2200000000000E+00 -2.1643265247828E+00 + 124 1.2300000000000E+00 -2.1558665114616E+00 + 125 1.2400000000000E+00 -2.1473682863420E+00 + 126 1.2500000000000E+00 -2.1388330456416E+00 + 127 1.2600000000000E+00 -2.1302620013227E+00 + 128 1.2700000000000E+00 -2.1216563801696E+00 + 129 1.2800000000000E+00 -2.1130174229145E+00 + 130 1.2900000000000E+00 -2.1043463834652E+00 + 131 1.3000000000000E+00 -2.0956445282327E+00 + 132 1.3100000000000E+00 -2.0869131355504E+00 + 133 1.3200000000000E+00 -2.0781534951886E+00 + 134 1.3300000000000E+00 -2.0693669079889E+00 + 135 1.3400000000000E+00 -2.0605546855949E+00 + 136 1.3500000000000E+00 -2.0517181502593E+00 + 137 1.3600000000000E+00 -2.0428586348117E+00 + 138 1.3700000000000E+00 -2.0339774826429E+00 + 139 1.3800000000000E+00 -2.0250760478601E+00 + 140 1.3900000000000E+00 -2.0161556954684E+00 + 141 1.4000000000000E+00 -2.0072178016613E+00 + 142 1.4100000000000E+00 -1.9982637541849E+00 + 143 1.4200000000000E+00 -1.9892949527564E+00 + 144 1.4300000000000E+00 -1.9803128095323E+00 + 145 1.4400000000000E+00 -1.9713187496517E+00 + 146 1.4500000000000E+00 -1.9623142117814E+00 + 147 1.4600000000000E+00 -1.9533006487064E+00 + 148 1.4700000000000E+00 -1.9442795279448E+00 + 149 1.4800000000000E+00 -1.9352523323372E+00 + 150 1.4900000000000E+00 -1.9262205606730E+00 + 151 1.5000000000000E+00 -1.9171857282677E+00 + 152 1.5100000000000E+00 -1.9081493675410E+00 + 153 1.5200000000000E+00 -1.8991130285386E+00 + 154 1.5300000000000E+00 -1.8900782794434E+00 + 155 1.5400000000000E+00 -1.8810467070023E+00 + 156 1.5500000000000E+00 -1.8720199169182E+00 + 157 1.5600000000000E+00 -1.8629995341791E+00 + 158 1.5700000000000E+00 -1.8539872032912E+00 + 159 1.5800000000000E+00 -1.8449845884704E+00 + 160 1.5900000000000E+00 -1.8359933737254E+00 + 161 1.6000000000000E+00 -1.8270152628724E+00 + 162 1.6100000000000E+00 -1.8180519794425E+00 + 163 1.6200000000000E+00 -1.8091052665206E+00 + 164 1.6300000000000E+00 -1.8001768864746E+00 + 165 1.6400000000000E+00 -1.7912686205786E+00 + 166 1.6500000000000E+00 -1.7823822685659E+00 + 167 1.6600000000000E+00 -1.7735196480544E+00 + 168 1.6700000000000E+00 -1.7646825938868E+00 + 169 1.6800000000000E+00 -1.7558729573566E+00 + 170 1.6900000000000E+00 -1.7470926053490E+00 + 171 1.7000000000000E+00 -1.7383434193649E+00 + 172 1.7100000000000E+00 -1.7296272944353E+00 + 173 1.7200000000000E+00 -1.7209461379579E+00 + 174 1.7300000000000E+00 -1.7123018684072E+00 + 175 1.7400000000000E+00 -1.7036964139401E+00 + 176 1.7500000000000E+00 -1.6951317109239E+00 + 177 1.7600000000000E+00 -1.6866097023351E+00 + 178 1.7700000000000E+00 -1.6781323360738E+00 + 179 1.7800000000000E+00 -1.6697015631729E+00 + 180 1.7900000000000E+00 -1.6613193359162E+00 + 181 1.8000000000000E+00 -1.6529876058918E+00 + 182 1.8100000000000E+00 -1.6447083218923E+00 + 183 1.8200000000000E+00 -1.6364834271738E+00 + 184 1.8300000000000E+00 -1.6283148603816E+00 + 185 1.8400000000000E+00 -1.6202045298086E+00 + 186 1.8500000000000E+00 -1.6121542447919E+00 + 187 1.8600000000000E+00 -1.6041656615430E+00 + 188 1.8700000000000E+00 -1.5962402808528E+00 + 189 1.8800000000000E+00 -1.5883794485976E+00 + 190 1.8900000000000E+00 -1.5805843494204E+00 + 191 1.9000000000000E+00 -1.5728560058728E+00 + 192 1.9100000000000E+00 -1.5651953391874E+00 + 193 1.9200000000000E+00 -1.5576031405110E+00 + 194 1.9300000000000E+00 -1.5500783944914E+00 + 195 1.9400000000000E+00 -1.5426169004064E+00 + 196 1.9500000000000E+00 -1.5352137799514E+00 + 197 1.9600000000000E+00 -1.5278672652558E+00 + 198 1.9700000000000E+00 -1.5205758106563E+00 + 199 1.9800000000000E+00 -1.5133380662266E+00 + 200 1.9900000000000E+00 -1.5061540435633E+00 + 201 2.0000000000000E+00 -1.4990236677885E+00 + 202 2.0100000000000E+00 -1.4919461982952E+00 + 203 2.0200000000000E+00 -1.4849213354008E+00 + 204 2.0300000000000E+00 -1.4779486183207E+00 + 205 2.0400000000000E+00 -1.4710275932847E+00 + 206 2.0500000000000E+00 -1.4641578020526E+00 + 207 2.0600000000000E+00 -1.4573387805689E+00 + 208 2.0700000000000E+00 -1.4505700646711E+00 + 209 2.0800000000000E+00 -1.4438511924657E+00 + 210 2.0900000000000E+00 -1.4371817067600E+00 + 211 2.1000000000000E+00 -1.4305611570724E+00 + 212 2.1100000000000E+00 -1.4239891012947E+00 + 213 2.1200000000000E+00 -1.4174651070373E+00 + 214 2.1300000000000E+00 -1.4109887526934E+00 + 215 2.1400000000000E+00 -1.4045596282553E+00 + 216 2.1500000000000E+00 -1.3981773359026E+00 + 217 2.1600000000000E+00 -1.3918414903981E+00 + 218 2.1700000000000E+00 -1.3855517193118E+00 + 219 2.1800000000000E+00 -1.3793076630944E+00 + 220 2.1900000000000E+00 -1.3731089750205E+00 + 221 2.2000000000000E+00 -1.3669553210221E+00 + 222 2.2100000000000E+00 -1.3608463794260E+00 + 223 2.2200000000000E+00 -1.3547818406103E+00 + 224 2.2300000000000E+00 -1.3487614065950E+00 + 225 2.2400000000000E+00 -1.3427847905756E+00 + 226 2.2500000000000E+00 -1.3368517164110E+00 + 227 2.2600000000000E+00 -1.3309619180764E+00 + 228 2.2700000000000E+00 -1.3251151390869E+00 + 229 2.2800000000000E+00 -1.3193111318998E+00 + 230 2.2900000000000E+00 -1.3135496573012E+00 + 231 2.3000000000000E+00 -1.3078304837842E+00 + 232 2.3100000000000E+00 -1.3021533869206E+00 + 233 2.3200000000000E+00 -1.2965181487319E+00 + 234 2.3300000000000E+00 -1.2909245570619E+00 + 235 2.3400000000000E+00 -1.2853724049561E+00 + 236 2.3500000000000E+00 -1.2798614900470E+00 + 237 2.3600000000000E+00 -1.2743916139510E+00 + 238 2.3700000000000E+00 -1.2689625816765E+00 + 239 2.3800000000000E+00 -1.2635742010459E+00 + 240 2.3900000000000E+00 -1.2582262821321E+00 + 241 2.4000000000000E+00 -1.2529186367120E+00 + 242 2.4100000000000E+00 -1.2476510777363E+00 + 243 2.4200000000000E+00 -1.2424234188178E+00 + 244 2.4300000000000E+00 -1.2372354737392E+00 + 245 2.4400000000000E+00 -1.2320870559789E+00 + 246 2.4500000000000E+00 -1.2269779782581E+00 + 247 2.4600000000000E+00 -1.2219080521082E+00 + 248 2.4700000000000E+00 -1.2168770874593E+00 + 249 2.4800000000000E+00 -1.2118848922500E+00 + 250 2.4900000000000E+00 -1.2069312720584E+00 + 251 2.5000000000000E+00 -1.2020160297568E+00 + 252 2.5100000000000E+00 -1.1971389651873E+00 + 253 2.5200000000000E+00 -1.1922998748602E+00 + 254 2.5300000000000E+00 -1.1874985516761E+00 + 255 2.5400000000000E+00 -1.1827347846701E+00 + 256 2.5500000000000E+00 -1.1780083587793E+00 + 257 2.5600000000000E+00 -1.1733190546339E+00 + 258 2.5700000000000E+00 -1.1686666483712E+00 + 259 2.5800000000000E+00 -1.1640509114734E+00 + 260 2.5900000000000E+00 -1.1594716106279E+00 + 261 2.6000000000000E+00 -1.1549285076122E+00 + 262 2.6100000000000E+00 -1.1504213592006E+00 + 263 2.6200000000000E+00 -1.1459499170948E+00 + 264 2.6300000000000E+00 -1.1415139278775E+00 + 265 2.6400000000000E+00 -1.1371131329881E+00 + 266 2.6500000000000E+00 -1.1327472687211E+00 + 267 2.6600000000000E+00 -1.1284160662466E+00 + 268 2.6700000000000E+00 -1.1241192516519E+00 + 269 2.6800000000000E+00 -1.1198565460052E+00 + 270 2.6900000000000E+00 -1.1156276654393E+00 + 271 2.7000000000000E+00 -1.1114323212554E+00 + 272 2.7100000000000E+00 -1.1072702200469E+00 + 273 2.7200000000000E+00 -1.1031410638414E+00 + 274 2.7300000000000E+00 -1.0990445502613E+00 + 275 2.7400000000000E+00 -1.0949803727018E+00 + 276 2.7500000000000E+00 -1.0909482205245E+00 + 277 2.7600000000000E+00 -1.0869477792676E+00 + 278 2.7700000000000E+00 -1.0829787308702E+00 + 279 2.7800000000000E+00 -1.0790407539110E+00 + 280 2.7900000000000E+00 -1.0751335238584E+00 + 281 2.8000000000000E+00 -1.0712567133333E+00 + 282 2.8100000000000E+00 -1.0674099923826E+00 + 283 2.8200000000000E+00 -1.0635930287616E+00 + 284 2.8300000000000E+00 -1.0598054882244E+00 + 285 2.8400000000000E+00 -1.0560470348224E+00 + 286 2.8500000000000E+00 -1.0523173312087E+00 + 287 2.8600000000000E+00 -1.0486160389468E+00 + 288 2.8700000000000E+00 -1.0449428188234E+00 + 289 2.8800000000000E+00 -1.0412973311637E+00 + 290 2.8900000000000E+00 -1.0376792361481E+00 + 291 2.9000000000000E+00 -1.0340881941293E+00 + 292 2.9100000000000E+00 -1.0305238659480E+00 + 293 2.9200000000000E+00 -1.0269859132470E+00 + 294 2.9300000000000E+00 -1.0234739987826E+00 + 295 2.9400000000000E+00 -1.0199877867311E+00 + 296 2.9500000000000E+00 -1.0165269429903E+00 + 297 2.9600000000000E+00 -1.0130911354756E+00 + 298 2.9700000000000E+00 -1.0096800344086E+00 + 299 2.9800000000000E+00 -1.0062933125969E+00 + 300 2.9900000000000E+00 -1.0029306457071E+00 + 301 3.0000000000000E+00 -9.9959171252634E-01 + 302 3.0100000000000E+00 -9.9627619521478E-01 + 303 3.0200000000000E+00 -9.9298377954643E-01 + 304 3.0300000000000E+00 -9.8971415513869E-01 + 305 3.0400000000000E+00 -9.8646701566985E-01 + 306 3.0500000000000E+00 -9.8324205908380E-01 + 307 3.0600000000000E+00 -9.8003898778169E-01 + 308 3.0700000000000E+00 -9.7685750880018E-01 + 309 3.0800000000000E+00 -9.7369733397583E-01 + 310 3.0900000000000E+00 -9.7055818009581E-01 + 311 3.1000000000000E+00 -9.6743976903398E-01 + 312 3.1100000000000E+00 -9.6434182787269E-01 + 313 3.1200000000000E+00 -9.6126408901037E-01 + 314 3.1300000000000E+00 -9.5820629025478E-01 + 315 3.1400000000000E+00 -9.5516817490141E-01 + 316 3.1500000000000E+00 -9.5214949179765E-01 + 317 3.1600000000000E+00 -9.4914999539334E-01 + 318 3.1700000000000E+00 -9.4616944577760E-01 + 319 3.1800000000000E+00 -9.4320760869717E-01 + 320 3.1900000000000E+00 -9.4026425556509E-01 + 321 3.2000000000000E+00 -9.3733916347478E-01 + 322 3.2100000000000E+00 -9.3443211517651E-01 + 323 3.2200000000000E+00 -9.3154289900027E-01 + 324 3.2300000000000E+00 -9.2867130883439E-01 + 325 3.2400000000000E+00 -9.2581714414478E-01 + 326 3.2500000000000E+00 -9.2298020988018E-01 + 327 3.2600000000000E+00 -9.2016031633082E-01 + 328 3.2700000000000E+00 -9.1735727907065E-01 + 329 3.2800000000000E+00 -9.1457091889968E-01 + 330 3.2900000000000E+00 -9.1180106172571E-01 + 331 3.3000000000000E+00 -9.0904753844164E-01 + 332 3.3100000000000E+00 -9.0631018481175E-01 + 333 3.3200000000000E+00 -9.0358884134703E-01 + 334 3.3300000000000E+00 -9.0088335317121E-01 + 335 3.3400000000000E+00 -8.9819356988200E-01 + 336 3.3500000000000E+00 -8.9551934540733E-01 + 337 3.3600000000000E+00 -8.9286053785672E-01 + 338 3.3700000000000E+00 -8.9021700936879E-01 + 339 3.3800000000000E+00 -8.8758862595533E-01 + 340 3.3900000000000E+00 -8.8497525734261E-01 + 341 3.4000000000000E+00 -8.8237677681034E-01 + 342 3.4100000000000E+00 -8.7979306102931E-01 + 343 3.4200000000000E+00 -8.7722398989801E-01 + 344 3.4300000000000E+00 -8.7466944637868E-01 + 345 3.4400000000000E+00 -8.7212931633355E-01 + 346 3.4500000000000E+00 -8.6960348836191E-01 + 347 3.4600000000000E+00 -8.6709185363832E-01 + 348 3.4700000000000E+00 -8.6459430575260E-01 + 349 3.4800000000000E+00 -8.6211074055181E-01 + 350 3.4900000000000E+00 -8.5964105598529E-01 + 351 3.5000000000000E+00 -8.5718515195256E-01 + 352 3.5100000000000E+00 -8.5474293015498E-01 + 353 3.5200000000000E+00 -8.5231429395122E-01 + 354 3.5300000000000E+00 -8.4989914821718E-01 + 355 3.5400000000000E+00 -8.4749739921054E-01 + 356 3.5500000000000E+00 -8.4510895444038E-01 + 357 3.5600000000000E+00 -8.4273372254212E-01 + 358 3.5700000000000E+00 -8.4037161315801E-01 + 359 3.5800000000000E+00 -8.3802253682354E-01 + 360 3.5900000000000E+00 -8.3568640485969E-01 + 361 3.6000000000000E+00 -8.3336312927172E-01 + 362 3.6100000000000E+00 -8.3105262265391E-01 + 363 3.6200000000000E+00 -8.2875479810132E-01 + 364 3.6300000000000E+00 -8.2646956912769E-01 + 365 3.6400000000000E+00 -8.2419684959032E-01 + 366 3.6500000000000E+00 -8.2193655362146E-01 + 367 3.6600000000000E+00 -8.1968859556651E-01 + 368 3.6700000000000E+00 -8.1745288992889E-01 + 369 3.6800000000000E+00 -8.1522935132148E-01 + 370 3.6900000000000E+00 -8.1301789442483E-01 + 371 3.7000000000000E+00 -8.1081843395154E-01 + 372 3.7100000000000E+00 -8.0863088461730E-01 + 373 3.7200000000000E+00 -8.0645516111781E-01 + 374 3.7300000000000E+00 -8.0429117811201E-01 + 375 3.7400000000000E+00 -8.0213885021080E-01 + 376 3.7500000000000E+00 -7.9999809197169E-01 + 377 3.7600000000000E+00 -7.9786881789860E-01 + 378 3.7700000000000E+00 -7.9575094244686E-01 + 379 3.7800000000000E+00 -7.9364438003298E-01 + 380 3.7900000000000E+00 -7.9154904504897E-01 + 381 3.8000000000000E+00 -7.8946485188102E-01 + 382 3.8100000000000E+00 -7.8739171493197E-01 + 383 3.8200000000000E+00 -7.8532954864754E-01 + 384 3.8300000000000E+00 -7.8327826754575E-01 + 385 3.8400000000000E+00 -7.8123778624929E-01 + 386 3.8500000000000E+00 -7.7920801952063E-01 + 387 3.8600000000000E+00 -7.7718888229928E-01 + 388 3.8700000000000E+00 -7.7518028974105E-01 + 389 3.8800000000000E+00 -7.7318215725890E-01 + 390 3.8900000000000E+00 -7.7119440056505E-01 + 391 3.9000000000000E+00 -7.6921693571407E-01 + 392 3.9100000000000E+00 -7.6724967914646E-01 + 393 3.9200000000000E+00 -7.6529254773266E-01 + 394 3.9300000000000E+00 -7.6334545881692E-01 + 395 3.9400000000000E+00 -7.6140833026093E-01 + 396 3.9500000000000E+00 -7.5948108048687E-01 + 397 3.9600000000000E+00 -7.5756362851946E-01 + 398 3.9700000000000E+00 -7.5565589402712E-01 + 399 3.9800000000000E+00 -7.5375779736145E-01 + 400 3.9900000000000E+00 -7.5186925959541E-01 + 401 4.0000000000000E+00 -7.4999020255949E-01 + 402 4.0100000000000E+00 -7.4812054887597E-01 + 403 4.0200000000000E+00 -7.4626022199115E-01 + 404 4.0300000000000E+00 -7.4440914620490E-01 + 405 4.0400000000000E+00 -7.4256724669826E-01 + 406 4.0500000000000E+00 -7.4073444955798E-01 + 407 4.0600000000000E+00 -7.3891068179876E-01 + 408 4.0700000000000E+00 -7.3709587138264E-01 + 409 4.0800000000000E+00 -7.3528994723541E-01 + 410 4.0900000000000E+00 -7.3349283926065E-01 + 411 4.1000000000000E+00 -7.3170447835033E-01 + 412 4.1100000000000E+00 -7.2992479639306E-01 + 413 4.1200000000000E+00 -7.2815372627921E-01 + 414 4.1300000000000E+00 -7.2639120190322E-01 + 415 4.1400000000000E+00 -7.2463715816354E-01 + 416 4.1500000000000E+00 -7.2289153095920E-01 + 417 4.1600000000000E+00 -7.2115425718404E-01 + 418 4.1700000000000E+00 -7.1942527471858E-01 + 419 4.1800000000000E+00 -7.1770452241953E-01 + 420 4.1900000000000E+00 -7.1599194010733E-01 + 421 4.2000000000000E+00 -7.1428746855019E-01 + 422 4.2100000000000E+00 -7.1259104944647E-01 + 423 4.2200000000000E+00 -7.1090262540564E-01 + 424 4.2300000000000E+00 -7.0922213992759E-01 + 425 4.2400000000000E+00 -7.0754953738037E-01 + 426 4.2500000000000E+00 -7.0588476297565E-01 + 427 4.2600000000000E+00 -7.0422776274322E-01 + 428 4.2700000000000E+00 -7.0257848350450E-01 + 429 4.2800000000000E+00 -7.0093687284496E-01 + 430 4.2900000000000E+00 -6.9930287908582E-01 + 431 4.3000000000000E+00 -6.9767645125496E-01 + 432 4.3100000000000E+00 -6.9605753905740E-01 + 433 4.3200000000000E+00 -6.9444609284538E-01 + 434 4.3300000000000E+00 -6.9284206358849E-01 + 435 4.3400000000000E+00 -6.9124540284342E-01 + 436 4.3500000000000E+00 -6.8965606272425E-01 + 437 4.3600000000000E+00 -6.8807399587271E-01 + 438 4.3700000000000E+00 -6.8649915542902E-01 + 439 4.3800000000000E+00 -6.8493149500333E-01 + 440 4.3900000000000E+00 -6.8337096864764E-01 + 441 4.4000000000000E+00 -6.8181753082872E-01 + 442 4.4100000000000E+00 -6.8027113640195E-01 + 443 4.4200000000000E+00 -6.7873174058593E-01 + 444 4.4300000000000E+00 -6.7719929893858E-01 + 445 4.4400000000000E+00 -6.7567376733412E-01 + 446 4.4500000000000E+00 -6.7415510194144E-01 + 447 4.4600000000000E+00 -6.7264325920395E-01 + 448 4.4700000000000E+00 -6.7113819582051E-01 + 449 4.4800000000000E+00 -6.6963986872814E-01 + 450 4.4900000000000E+00 -6.6814823508609E-01 + 451 4.5000000000000E+00 -6.6666325226126E-01 + 452 4.5100000000000E+00 -6.6518487781552E-01 + 453 4.5200000000000E+00 -6.6371306949426E-01 + 454 4.5300000000000E+00 -6.6224778521659E-01 + 455 4.5400000000000E+00 -6.6078898306729E-01 + 456 4.5500000000000E+00 -6.5933662128985E-01 + 457 4.5600000000000E+00 -6.5789065828148E-01 + 458 4.5700000000000E+00 -6.5645105258944E-01 + 459 4.5800000000000E+00 -6.5501776290853E-01 + 460 4.5900000000000E+00 -6.5359074808053E-01 + 461 4.6000000000000E+00 -6.5216996709450E-01 + 462 4.6100000000000E+00 -6.5075537908853E-01 + 463 4.6200000000000E+00 -6.4934694335288E-01 + 464 4.6300000000000E+00 -6.4794461933400E-01 + 465 4.6400000000000E+00 -6.4654836663979E-01 + 466 4.6500000000000E+00 -6.4515814504589E-01 + 467 4.6600000000000E+00 -6.4377391450273E-01 + 468 4.6700000000000E+00 -6.4239563514361E-01 + 469 4.6800000000000E+00 -6.4102326729343E-01 + 470 4.6900000000000E+00 -6.3965677147801E-01 + 471 4.7000000000000E+00 -6.3829610843415E-01 + 472 4.7100000000000E+00 -6.3694123912003E-01 + 473 4.7200000000000E+00 -6.3559212472604E-01 + 474 4.7300000000000E+00 -6.3424872668589E-01 + 475 4.7400000000000E+00 -6.3291100668792E-01 + 476 4.7500000000000E+00 -6.3157892668660E-01 + 477 4.7600000000000E+00 -6.3025244891382E-01 + 478 4.7700000000000E+00 -6.2893153589043E-01 + 479 4.7800000000000E+00 -6.2761615043734E-01 + 480 4.7900000000000E+00 -6.2630625568650E-01 + 481 4.8000000000000E+00 -6.2500181509166E-01 + 482 4.8100000000000E+00 -6.2370279243859E-01 + 483 4.8200000000000E+00 -6.2240915185482E-01 + 484 4.8300000000000E+00 -6.2112085781907E-01 + 485 4.8400000000000E+00 -6.1983787516985E-01 + 486 4.8500000000000E+00 -6.1856016911342E-01 + 487 4.8600000000000E+00 -6.1728770523141E-01 + 488 4.8700000000000E+00 -6.1602044948715E-01 + 489 4.8800000000000E+00 -6.1475836823152E-01 + 490 4.8900000000000E+00 -6.1350142820814E-01 + 491 4.9000000000000E+00 -6.1224959655726E-01 + 492 4.9100000000000E+00 -6.1100284081904E-01 + 493 4.9200000000000E+00 -6.0976112893613E-01 + 494 4.9300000000000E+00 -6.0852442925484E-01 + 495 4.9400000000000E+00 -6.0729271052573E-01 + 496 4.9500000000000E+00 -6.0606594190339E-01 + 497 4.9600000000000E+00 -6.0484409294492E-01 + 498 4.9700000000000E+00 -6.0362713360775E-01 + 499 4.9800000000000E+00 -6.0241503424667E-01 + 500 4.9900000000000E+00 -6.0120776560965E-01 + 501 5.0000000000000E+00 -6.0000529883309E-01 + 502 5.0100000000000E+00 -5.9880760543625E-01 + 503 5.0200000000000E+00 -5.9761465731463E-01 + 504 5.0300000000000E+00 -5.9642642673287E-01 + 505 5.0400000000000E+00 -5.9524288631693E-01 + 506 5.0500000000000E+00 -5.9406400904534E-01 + 507 5.0600000000000E+00 -5.9288976824010E-01 + 508 5.0700000000000E+00 -5.9172013755699E-01 + 509 5.0800000000000E+00 -5.9055509097514E-01 + 510 5.0900000000000E+00 -5.8939460278640E-01 + 511 5.1000000000000E+00 -5.8823864758417E-01 + 512 5.1100000000000E+00 -5.8708720025193E-01 + 513 5.1200000000000E+00 -5.8594023595138E-01 + 514 5.1300000000000E+00 -5.8479773011052E-01 + 515 5.1400000000000E+00 -5.8365965841143E-01 + 516 5.1500000000000E+00 -5.8252599677797E-01 + 517 5.1600000000000E+00 -5.8139672136343E-01 + 518 5.1700000000000E+00 -5.8027180853819E-01 + 519 5.1800000000000E+00 -5.7915123487751E-01 + 520 5.1900000000000E+00 -5.7803497714924E-01 + 521 5.2000000000000E+00 -5.7692301230198E-01 + 522 5.2100000000000E+00 -5.7581531745331E-01 + 523 5.2200000000000E+00 -5.7471186987819E-01 + 524 5.2300000000000E+00 -5.7361264699798E-01 + 525 5.2400000000000E+00 -5.7251762636965E-01 + 526 5.2500000000000E+00 -5.7142678567527E-01 + 527 5.2600000000000E+00 -5.7034010271228E-01 + 528 5.2700000000000E+00 -5.6925755538413E-01 + 529 5.2800000000000E+00 -5.6817912169119E-01 + 530 5.2900000000000E+00 -5.6710477972264E-01 + 531 5.3000000000000E+00 -5.6603450769755E-01 + 532 5.3100000000000E+00 -5.6496828381550E-01 + 533 5.3200000000000E+00 -5.6390608629628E-01 + 534 5.3300000000000E+00 -5.6284789300507E-01 + 535 5.3400000000000E+00 -5.6179368248202E-01 + 536 5.3500000000000E+00 -5.6074343505167E-01 + 537 5.3600000000000E+00 -5.5969712944247E-01 + 538 5.3700000000000E+00 -5.5865474321284E-01 + 539 5.3800000000000E+00 -5.5761625301557E-01 + 540 5.3900000000000E+00 -5.5658163468224E-01 + 541 5.4000000000000E+00 -5.5555089392050E-01 + 542 5.4100000000000E+00 -5.5452395943853E-01 + 543 5.4200000000000E+00 -5.5350080313175E-01 + 544 5.4300000000000E+00 -5.5248134013012E-01 + 545 5.4400000000000E+00 -5.5146573921212E-01 + 546 5.4500000000000E+00 -5.5045418308968E-01 + 547 5.4600000000000E+00 -5.4944687023909E-01 + 548 5.4700000000000E+00 -5.4844370752474E-01 + 549 5.4800000000000E+00 -5.4744425961923E-01 + 550 5.4900000000000E+00 -5.4644815372931E-01 + 551 5.5000000000000E+00 -5.4545503046859E-01 + 552 5.5100000000000E+00 -5.4446513801899E-01 + 553 5.5200000000000E+00 -5.4347861835718E-01 + 554 5.5300000000000E+00 -5.4249576056366E-01 + 555 5.5400000000000E+00 -5.4151649835681E-01 + 556 5.5500000000000E+00 -5.4054080508591E-01 + 557 5.5600000000000E+00 -5.3956861805896E-01 + 558 5.5700000000000E+00 -5.3859991077764E-01 + 559 5.5800000000000E+00 -5.3763467829585E-01 + 560 5.5900000000000E+00 -5.3667289962066E-01 + 561 5.6000000000000E+00 -5.3571455509590E-01 + 562 5.6100000000000E+00 -5.3475962530155E-01 + 563 5.6200000000000E+00 -5.3380809255937E-01 + 564 5.6300000000000E+00 -5.3285994139474E-01 + 565 5.6400000000000E+00 -5.3191515276373E-01 + 566 5.6500000000000E+00 -5.3097370863533E-01 + 567 5.6600000000000E+00 -5.3003559116270E-01 + 568 5.6700000000000E+00 -5.2910078271200E-01 + 569 5.6800000000000E+00 -5.2816926585904E-01 + 570 5.6900000000000E+00 -5.2724102324858E-01 + 571 5.7000000000000E+00 -5.2631603764719E-01 + 572 5.7100000000000E+00 -5.2539429194215E-01 + 573 5.7200000000000E+00 -5.2447576914044E-01 + 574 5.7300000000000E+00 -5.2356045236767E-01 + 575 5.7400000000000E+00 -5.2264832486706E-01 + 576 5.7500000000000E+00 -5.2173936999839E-01 + 577 5.7600000000000E+00 -5.2083357123701E-01 + 578 5.7700000000000E+00 -5.1993091217284E-01 + 579 5.7800000000000E+00 -5.1903137650938E-01 + 580 5.7900000000000E+00 -5.1813494806270E-01 + 581 5.8000000000000E+00 -5.1724161076053E-01 + 582 5.8100000000000E+00 -5.1635134864122E-01 + 583 5.8200000000000E+00 -5.1546414585287E-01 + 584 5.8300000000000E+00 -5.1457998665233E-01 + 585 5.8400000000000E+00 -5.1369885540430E-01 + 586 5.8500000000000E+00 -5.1282073658037E-01 + 587 5.8600000000000E+00 -5.1194561475815E-01 + 588 5.8700000000000E+00 -5.1107347462036E-01 + 589 5.8800000000000E+00 -5.1020430095392E-01 + 590 5.8900000000000E+00 -5.0933807864908E-01 + 591 5.9000000000000E+00 -5.0847479269853E-01 + 592 5.9100000000000E+00 -5.0761442819654E-01 + 593 5.9200000000000E+00 -5.0675697033810E-01 + 594 5.9300000000000E+00 -5.0590240441809E-01 + 595 5.9400000000000E+00 -5.0505071583041E-01 + 596 5.9500000000000E+00 -5.0420189006715E-01 + 597 5.9600000000000E+00 -5.0335591271779E-01 + 598 5.9700000000000E+00 -5.0251276946837E-01 + 599 5.9800000000000E+00 -5.0167244610069E-01 + 600 5.9900000000000E+00 -5.0083492849148E-01 + 1 0.0000000000000E+00 1.7279395960699E+00 -2.8544944186137E-12 -3.2818961903209E+00 4.8721007228636E-09 1.7511699882688E+01 + 2 1.0000000000000E-02 1.7277755085569E+00 -3.2816043408479E-02 -3.2810206661771E+00 1.7509264726253E-01 1.7504391709746E+01 + 3 2.0000000000000E-02 1.7272833335637E+00 -6.5614578770270E-02 -3.2783948246224E+00 3.5003912808222E-01 1.7482470752039E+01 + 4 3.0000000000000E-02 1.7264633336563E+00 -9.8378112654101E-02 -3.2740208575596E+00 5.2469343636479E-01 1.7445962547257E+01 + 5 4.0000000000000E-02 1.7253159462011E+00 -1.3108918084313E-01 -3.2679024154750E+00 6.9890988671178E-01 1.7394907182277E+01 + 6 5.0000000000000E-02 1.7238417829997E+00 -1.6373036290264E-01 -3.2600446034375E+00 8.7254327476546E-01 1.7329360778298E+01 + 7 6.0000000000000E-02 1.7220416297787E+00 -1.9628429669857E-01 -3.2504539754862E+00 1.0454490375499E+00 1.7249395490412E+01 + 8 7.0000000000000E-02 1.7199164455342E+00 -2.2873369285270E-01 -3.2391385274152E+00 1.2174834138074E+00 1.7155099507047E+01 + 9 8.0000000000000E-02 1.7174673617326E+00 -2.6106134911744E-01 -3.2261076879614E+00 1.3885035994561E+00 1.7046578534734E+01 + 10 9.0000000000000E-02 1.7146956813672E+00 -2.9325016465516E-01 -3.2113723085159E+00 1.5583679000355E+00 1.6923941467602E+01 + 11 1.0000000000000E-01 1.7116028778738E+00 -3.2528315420610E-01 -3.1949446511539E+00 1.7269358913963E+00 1.6787337233507E+01 + 12 1.1000000000000E-01 1.7081905939044E+00 -3.5714346212935E-01 -3.1768383752049E+00 1.8940685761918E+00 1.6636908220664E+01 + 13 1.2000000000000E-01 1.7044606399612E+00 -3.8881437630184E-01 -3.1570685222802E+00 2.0596285218338E+00 1.6472818769762E+01 + 14 1.3000000000000E-01 1.7004149928927E+00 -4.2027934185997E-01 -3.1356514997952E+00 2.2234800218683E+00 1.6295250445783E+01 + 15 1.4000000000000E-01 1.6960557942533E+00 -4.5152197476912E-01 -3.1126050630123E+00 2.3854892383693E+00 1.6104396271646E+01 + 16 1.5000000000000E-01 1.6913853485275E+00 -4.8252607520624E-01 -3.0879482956304E+00 2.5455243462616E+00 1.5900464125300E+01 + 17 1.6000000000000E-01 1.6864061212222E+00 -5.1327564074121E-01 -3.0617015889424E+00 2.7034556748487E+00 1.5683678271318E+01 + 18 1.7000000000000E-01 1.6811207368274E+00 -5.4375487930266E-01 -3.0338866195867E+00 2.8591558485407E+00 1.5454273855205E+01 + 19 1.8000000000000E-01 1.6755319766489E+00 -5.7394822191450E-01 -3.0045263259302E+00 3.0124999201775E+00 1.5212500663901E+01 + 20 1.9000000000000E-01 1.6696427765145E+00 -6.0384033518952E-01 -2.9736448831054E+00 3.1633655051998E+00 1.4958621318761E+01 + 21 2.0000000000000E-01 1.6634562243569E+00 -6.3341613356669E-01 -2.9412676767408E+00 3.3116329103103E+00 1.4692911643111E+01 + 22 2.1000000000000E-01 1.6569755576755E+00 -6.6266079127954E-01 -2.9074212754135E+00 3.4571852595225E+00 1.4415659163687E+01 + 23 2.2000000000000E-01 1.6502041608793E+00 -6.9155975404264E-01 -2.8721334018672E+00 3.5999086157797E+00 1.4127163916154E+01 + 24 2.3000000000000E-01 1.6431455625152E+00 -7.2009875044444E-01 -2.8354329030273E+00 3.7396920990542E+00 1.3827737408366E+01 + 25 2.4000000000000E-01 1.6358034323836E+00 -7.4826380303420E-01 -2.7973497188556E+00 3.8764280007586E+00 1.3517702277403E+01 + 26 2.5000000000000E-01 1.6281815785446E+00 -7.7604123909205E-01 -2.7579148500858E+00 4.0100118931118E+00 1.3197391992817E+01 + 27 2.6000000000000E-01 1.6202839442182E+00 -8.0341770107078E-01 -2.7171603248804E+00 4.1403427353750E+00 1.2867150372172E+01 + 28 2.7000000000000E-01 1.6121146045816E+00 -8.3038015669916E-01 -2.6751191644536E+00 4.2673229744841E+00 1.2527331138024E+01 + 29 2.8000000000000E-01 1.6036777634678E+00 -8.5691590873639E-01 -2.6318253477047E+00 4.3908586420356E+00 1.2178297364083E+01 + 30 2.9000000000000E-01 1.5949777499675E+00 -8.8301260436818E-01 -2.5873137749091E+00 4.5108594462284E+00 1.1820421195941E+01 + 31 3.0000000000000E-01 1.5860190149399E+00 -9.0865824423522E-01 -2.5416202305121E+00 4.6272388589839E+00 1.1454083180239E+01 + 32 3.1000000000000E-01 1.5768061274340E+00 -9.3384119108526E-01 -2.4947813450764E+00 4.7399141983450E+00 1.1079671910534E+01 + 33 3.2000000000000E-01 1.5673437710265E+00 -9.5855017804073E-01 -2.4468345564295E+00 4.8488067056616E+00 1.0697583388456E+01 + 34 3.3000000000000E-01 1.5576367400778E+00 -9.8277431647396E-01 -2.3978180700645E+00 4.9538416180730E+00 1.0308220652945E+01 + 35 3.4000000000000E-01 1.5476899359121E+00 -1.0065031034829E+00 -2.3477708188424E+00 5.0549482356550E+00 9.9119931742047E+00 + 36 3.5000000000000E-01 1.5375083629243E+00 -1.0297264289606E+00 -2.2967324220495E+00 5.1520599832132E+00 9.5093163632242E+00 + 37 3.6000000000000E-01 1.5270971246186E+00 -1.0524345822522E+00 -2.2447431438611E+00 5.2451144670147E+00 9.1006109783399E+00 + 38 3.7000000000000E-01 1.5164614195822E+00 -1.0746182583942E+00 -2.1918438512667E+00 5.3340535261730E+00 8.6863027433706E+00 + 39 3.8000000000000E-01 1.5056065373991E+00 -1.0962685639295E+00 -2.1380759715071E+00 5.4188232784870E+00 8.2668216161016E+00 + 40 3.9000000000000E-01 1.4945378545077E+00 -1.1173770222961E+00 -2.0834814490801E+00 5.4993741610460E+00 7.8426013670494E+00 + 41 4.0000000000000E-01 1.4832608300068E+00 -1.1379355787824E+00 -2.0281027023681E+00 5.5756609652080E+00 7.4140790115376E+00 + 42 4.1000000000000E-01 1.4717810014139E+00 -1.1579366050482E+00 -1.9719825799427E+00 5.6476428662860E+00 6.9816942233095E+00 + 43 4.2000000000000E-01 1.4601039803811E+00 -1.1773729032069E+00 -1.9151643166005E+00 5.7152834474953E+00 6.5458888249862E+00 + 44 4.3000000000000E-01 1.4482354483714E+00 -1.1962377094669E+00 -1.8576914891863E+00 5.7785507186540E+00 6.1071062157007E+00 + 45 4.4000000000000E-01 1.4361811523020E+00 -1.2145246973307E+00 -1.7996079722571E+00 5.8374171291549E+00 5.6657908228483E+00 + 46 4.5000000000000E-01 1.4239469001567E+00 -1.2322279803499E+00 -1.7409578936446E+00 5.8918595755597E+00 5.2223875580362E+00 + 47 4.6000000000000E-01 1.4115385565741E+00 -1.2493421144351E+00 -1.6817855899675E+00 5.9418594036977E+00 4.7773412707912E+00 + 48 4.7000000000000E-01 1.3989620384136E+00 -1.2658620997221E+00 -1.6221355621524E+00 5.9874024052428E+00 4.3310962046385E+00 + 49 4.8000000000000E-01 1.3862233103060E+00 -1.2817833819920E+00 -1.5620524310140E+00 6.0284788088792E+00 3.8840954223128E+00 + 50 4.9000000000000E-01 1.3733283801921E+00 -1.2971018536492E+00 -1.5015808929521E+00 6.0650832661451E+00 3.4367803236764E+00 + 51 5.0000000000000E-01 1.3602832948529E+00 -1.3118138542556E+00 -1.4407656758161E+00 6.0972148318380E+00 2.9895900831753E+00 + 52 5.1000000000000E-01 1.3470941354375E+00 -1.3259161706261E+00 -1.3796514949930E+00 6.1248769391393E+00 2.5429611242470E+00 + 53 5.2000000000000E-01 1.3337670129917E+00 -1.3394060364851E+00 -1.3182830097690E+00 6.1480773694992E+00 2.0973265938049E+00 + 54 5.3000000000000E-01 1.3203080639927E+00 -1.3522811316889E+00 -1.2567047800190E+00 6.1668282174819E+00 1.6531158654887E+00 + 55 5.4000000000000E-01 1.3067234458934E+00 -1.3645395810161E+00 -1.1949612232730E+00 6.1811458502961E+00 1.2107540221068E+00 + 56 5.5000000000000E-01 1.2930193326808E+00 -1.3761799525318E+00 -1.1330965722126E+00 6.1910508624784E+00 7.7066136574198E-01 + 57 5.6000000000000E-01 1.2792019104533E+00 -1.3872012555285E+00 -1.0711548326448E+00 6.1965680256637E+00 3.3325292936187E-01 + 58 5.7000000000000E-01 1.2652773730202E+00 -1.3976029380489E+00 -1.0091797420022E+00 6.1977262334246E+00 -1.0106200833082E-01 + 59 5.8000000000000E-01 1.2512519175289E+00 -1.4073848839976E+00 -9.4721472841945E-01 6.1945584414940E+00 -5.3188037528942E-01 + 60 5.9000000000000E-01 1.2371317401216E+00 -1.4165474098458E+00 -8.8530287042991E-01 6.1871016032682E+00 -9.5880577093825E-01 + 61 6.0000000000000E-01 1.2229230316284E+00 -1.4250912609367E+00 -8.2348685732928E-01 6.1753966009860E+00 -1.3814489224585E+00 + 62 6.1000000000000E-01 1.2086319732984E+00 -1.4330176073976E+00 -7.6180895025108E-01 6.1594881723278E+00 -1.7994280812987E+00 + 63 6.2000000000000E-01 1.1942647325739E+00 -1.4403280396671E+00 -7.0031094399615E-01 6.1394248328618E+00 -2.2123694705289E+00 + 64 6.3000000000000E-01 1.1798274589116E+00 -1.4470245636440E+00 -6.3903412965832E-01 6.1152587944368E+00 -2.6199076885853E+00 + 65 6.4000000000000E-01 1.1653262796532E+00 -1.4531095954668E+00 -5.7801925808727E-01 6.0870458794464E+00 -3.0216860898588E+00 + 66 6.5000000000000E-01 1.1507672959511E+00 -1.4585859559326E+00 -5.1730650422703E-01 6.0548454314145E+00 -3.4173571651555E+00 + 67 6.6000000000000E-01 1.1361565787509E+00 -1.4634568645630E+00 -4.5693543236810E-01 6.0187202216805E+00 -3.8065829076372E+00 + 68 6.7000000000000E-01 1.1215001648356E+00 -1.4677259333281E+00 -3.9694496234965E-01 5.9787363527831E+00 -4.1890351445171E+00 + 69 6.8000000000000E-01 1.1068040529333E+00 -1.4713971600368E+00 -3.3737333674552E-01 5.9349631582571E+00 -4.5643958926217E+00 + 70 6.9000000000000E-01 1.0920741998939E+00 -1.4744749214049E+00 -2.7825808906830E-01 5.8874730992986E+00 -4.9323576736961E+00 + 71 7.0000000000000E-01 1.0773165169356E+00 -1.4769639658092E+00 -2.1963601302277E-01 5.8363416583828E+00 -5.2926237660310E+00 + 72 7.1000000000000E-01 1.0625368659656E+00 -1.4788694057403E+00 -1.6154313283743E-01 5.7816472298363E+00 -5.6449085232896E+00 + 73 7.2000000000000E-01 1.0477410559785E+00 -1.4801967099645E+00 -1.0401467470301E-01 5.7234710078456E+00 -5.9889376790462E+00 + 74 7.3000000000000E-01 1.0329348395333E+00 -1.4809516954049E+00 -4.7085039345803E-02 5.6618968718977E+00 -6.3244485094091E+00 + 75 7.4000000000000E-01 1.0181239093141E+00 -1.4811405187547E+00 9.2122242422278E-03 5.5970112696987E+00 -6.6511901195538E+00 + 76 7.5000000000000E-01 1.0033138947750E+00 -1.4807696678333E+00 6.4844443891162E-02 5.5289030979441E+00 -6.9689236321907E+00 + 77 7.6000000000000E-01 9.8851035887298E-01 -1.4798459526975E+00 1.1977984813874E-01 5.4576635810775E+00 -7.2774223802209E+00 + 78 7.7000000000000E-01 9.7371879489156E-01 -1.4783764965205E+00 1.7398758889481E-01 5.3833861482684E+00 -7.5764721407313E+00 + 79 7.8000000000000E-01 9.5894462335558E-01 -1.4763687262495E+00 2.2743776286438E-01 5.3061663086042E+00 -7.8658712082941E+00 + 80 7.9000000000000E-01 9.4419318904126E-01 -1.4738303630563E+00 2.8010143171668E-01 5.2261015247688E+00 -8.1454305398395E+00 + 81 8.0000000000000E-01 9.2946975808253E-01 -1.4707694125917E+00 3.3195064098631E-01 5.1432910856033E+00 -8.4149739757050E+00 + 82 8.1000000000000E-01 9.1477951517570E-01 -1.4671941550582E+00 3.8295843768987E-01 5.0578359771631E+00 -8.6743382313085E+00 + 83 8.2000000000000E-01 9.0012756088432E-01 -1.4631131351118E+00 4.3309888665423E-01 4.9698387538315E+00 -8.9233730568343E+00 + 84 8.3000000000000E-01 8.8551890904575E-01 -1.4585351516083E+00 4.8234708554104E-01 4.8794034065229E+00 -9.1619412132101E+00 + 85 8.4000000000000E-01 8.7095848428107E-01 -1.4534692472049E+00 5.3067917856884E-01 4.7866352337446E+00 -9.3899186074867E+00 + 86 8.5000000000000E-01 8.5645111960962E-01 -1.4479246978315E+00 5.7807236892071E-01 4.6916407075889E+00 -9.6071943195423E+00 + 87 8.6000000000000E-01 8.4200155416937E-01 -1.4419110020446E+00 6.2450492983877E-01 4.5945273459587E+00 -9.8136707386755E+00 + 88 8.7000000000000E-01 8.2761443104434E-01 -1.4354378702769E+00 6.6995621439617E-01 4.4954035774760E+00 -1.0009262901382E+01 + 89 8.8000000000000E-01 8.1329429520000E-01 -1.4285152139951E+00 7.1440666397205E-01 4.3943786107946E+00 -1.0193899142129E+01 + 90 8.9000000000000E-01 7.9904559152745E-01 -1.4211531347803E+00 7.5783781539448E-01 4.2915622981341E+00 -1.0367522834581E+01 + 91 9.0000000000000E-01 7.8487266299715E-01 -1.4133619133432E+00 8.0023230676437E-01 4.1870650464358E+00 -1.0530087566461E+01 + 92 9.1000000000000E-01 7.7077974892275E-01 -1.4051519984884E+00 8.4157388206348E-01 4.0809976072299E+00 -1.0681548881640E+01 + 93 9.2000000000000E-01 7.5677098333560E-01 -1.3965339960368E+00 8.8184739464459E-01 3.9734709029555E+00 -1.0821926828825E+01 + 94 9.3000000000000E-01 7.4285039346990E-01 -1.3875186577210E+00 9.2103880763720E-01 3.8645963250505E+00 -1.0951152913728E+01 + 95 9.4000000000000E-01 7.2902189835932E-01 -1.3781168700829E+00 9.5913519772468E-01 3.7544848299174E+00 -1.1069286307147E+01 + 96 9.5000000000000E-01 7.1528930754442E-01 -1.3683396433438E+00 9.9612475156787E-01 3.6432475495151E+00 -1.1176322110320E+01 + 97 9.6000000000000E-01 7.0165631989138E-01 -1.3581981003080E+00 1.0319967654119E+00 3.5309952686164E+00 -1.1272293267489E+01 + 98 9.7000000000000E-01 6.8812652252161E-01 -1.3477034652830E+00 1.0667416417776E+00 3.4178384220881E+00 -1.1357243505118E+01 + 99 9.8000000000000E-01 6.7470338985195E-01 -1.3368670530374E+00 1.1003508851838E+00 3.3038869543487E+00 -1.1431227537555E+01 + 100 9.9000000000000E-01 6.6139028274509E-01 -1.3257002578068E+00 1.1328170966729E+00 3.1892502052820E+00 -1.1494311763554E+01 + 101 1.0000000000000E+00 6.4819044776961E-01 -1.3142145423609E+00 1.1641339671719E+00 3.0740367928508E+00 -1.1546574204920E+01 + 102 1.0100000000000E+00 6.3510701656899E-01 -1.3024214271426E+00 1.1942962696929E+00 2.9583544977009E+00 -1.1588104089860E+01 + 103 1.0200000000000E+00 6.2214300533889E-01 -1.2903324794911E+00 1.2232998504103E+00 2.8423101526091E+00 -1.1619001844513E+01 + 104 1.0300000000000E+00 6.0930131441162E-01 -1.2779593029596E+00 1.2511416186225E+00 2.7260095319525E+00 -1.1639378615051E+01 + 105 1.0400000000000E+00 5.9658472794701E-01 -1.2653135267382E+00 1.2778195356378E+00 2.6095572455443E+00 -1.1649356149699E+01 + 106 1.0500000000000E+00 5.8399591372846E-01 -1.2524067951944E+00 1.3033326026028E+00 2.4930566342153E+00 -1.1649066404820E+01 + 107 1.0600000000000E+00 5.7153742306290E-01 -1.2392507575395E+00 1.3276808473051E+00 2.3766096685538E+00 -1.1638651471065E+01 + 108 1.0700000000000E+00 5.5921169078346E-01 -1.2258570576330E+00 1.3508653099777E+00 2.2603168544346E+00 -1.1618263283659E+01 + 109 1.0800000000000E+00 5.4702103535342E-01 -1.2122373239308E+00 1.3728880281398E+00 2.1442771165580E+00 -1.1588060844411E+01 + 110 1.0900000000000E+00 5.3496765906973E-01 -1.1984031595967E+00 1.3937520205356E+00 2.0285877672565E+00 -1.1548219893297E+01 + 111 1.1000000000000E+00 5.2305364836484E-01 -1.1843661327693E+00 1.4134612698670E+00 1.9133442963182E+00 -1.1498909010785E+01 + 112 1.1100000000000E+00 5.1128097420478E-01 -1.1701377670143E+00 1.4320207055856E+00 1.7986404802786E+00 -1.1440327876889E+01 + 113 1.1200000000000E+00 4.9965149258191E-01 -1.1557295319490E+00 1.4494361842212E+00 1.6845680321300E+00 -1.1372661958010E+01 + 114 1.1300000000000E+00 4.8816694510050E-01 -1.1411528340692E+00 1.4657144706643E+00 1.5712168385768E+00 -1.1296116805013E+01 + 115 1.1400000000000E+00 4.7682895965296E-01 -1.1264190077636E+00 1.4808632176305E+00 1.4586745707864E+00 -1.1210908214324E+01 + 116 1.1500000000000E+00 4.6563905118500E-01 -1.1115393065453E+00 1.4948909442409E+00 1.3470268756449E+00 -1.1117242067889E+01 + 117 1.1600000000000E+00 4.5459862254732E-01 -1.0965248944890E+00 1.5078070151649E+00 1.2363571162007E+00 -1.1015356972754E+01 + 118 1.1700000000000E+00 4.4370896543191E-01 -1.0813868378945E+00 1.5196216170896E+00 1.1267464360975E+00 -1.0905465779494E+01 + 119 1.1800000000000E+00 4.3297126139054E-01 -1.0661360971731E+00 1.5303457370680E+00 1.0182736316360E+00 -1.0787822805749E+01 + 120 1.1900000000000E+00 4.2238658293323E-01 -1.0507835189688E+00 1.5399911374800E+00 9.1101507741148E-01 -1.0662653284315E+01 + 121 1.2000000000000E+00 4.1195589470432E-01 -1.0353398285201E+00 1.5485703331655E+00 8.0504480074865E-01 -1.0530212930972E+01 + 122 1.2100000000000E+00 4.0168005473375E-01 -1.0198156222595E+00 1.5560965660613E+00 7.0043421527403E-01 -1.0390753382382E+01 + 123 1.2200000000000E+00 3.9155981576101E-01 -1.0042213606706E+00 1.5625837800369E+00 5.9725231150222E-01 -1.0244521978801E+01 + 124 1.2300000000000E+00 3.8159582662935E-01 -9.8856736139100E-01 1.5680465960173E+00 4.9556543859736E-01 -1.0091790335811E+01 + 125 1.2400000000000E+00 3.7178863374764E-01 -9.7286379257650E-01 1.5725002850262E+00 3.9543734522005E-01 -9.9328088937378E+00 + 126 1.2500000000000E+00 3.6213868261726E-01 -9.5712066652710E-01 1.5759607429574E+00 2.9692916957534E-01 -9.7678538373085E+00 + 127 1.2600000000000E+00 3.5264631942145E-01 -9.4134783357364E-01 1.5784444630683E+00 2.0009930248142E-01 -9.5971893395287E+00 + 128 1.2700000000000E+00 3.4331179267444E-01 -9.2555497623816E-01 1.5799685095823E+00 1.0500351390851E-01 -9.4210855645841E+00 + 129 1.2800000000000E+00 3.3413525492763E-01 -9.0975160365794E-01 1.5805504905402E+00 1.1694790882204E-02 -9.2398216434649E+00 + 130 1.2900000000000E+00 3.2511676453016E-01 -8.9394704628639E-01 1.5802085300942E+00 -7.9776613450617E-02 -9.0536663075544E+00 + 131 1.3000000000000E+00 3.1625628744110E-01 -8.7815045086801E-01 1.5789612414529E+00 -1.6936316000394E-01 -8.8628984284406E+00 + 132 1.3100000000000E+00 3.0755369909055E-01 -8.6237077568464E-01 1.5768276990792E+00 -2.5702014124578E-01 -8.6677980463722E+00 + 133 1.3200000000000E+00 2.9900878628686E-01 -8.4661678608478E-01 1.5738274107364E+00 -3.4270558371076E-01 -8.4686367313098E+00 + 134 1.3300000000000E+00 2.9062124916715E-01 -8.3089705028592E-01 1.5699802901989E+00 -4.2638028136257E-01 -8.2656969360440E+00 + 135 1.3400000000000E+00 2.8239070318848E-01 -8.1521993545469E-01 1.5653066291555E+00 -5.0800785589430E-01 -8.0592566979542E+00 + 136 1.3500000000000E+00 2.7431668115677E-01 -7.9959360406806E-01 1.5598270693172E+00 -5.8755465191348E-01 -7.8495880230315E+00 + 137 1.3600000000000E+00 2.6639863529074E-01 -7.8402601054848E-01 1.5535625752552E+00 -6.6498979984012E-01 -7.6369737946392E+00 + 138 1.3700000000000E+00 2.5863593931817E-01 -7.6852489817640E-01 1.5465344060915E+00 -7.4028520552395E-01 -7.4216832808524E+00 + 139 1.3800000000000E+00 2.5102789060154E-01 -7.5309779628099E-01 1.5387640886161E+00 -8.1341546454504E-01 -7.2039922216271E+00 + 140 1.3900000000000E+00 2.4357371229050E-01 -7.3775201769940E-01 1.5302733896451E+00 -8.8435795889309E-01 -6.9841737079840E+00 + 141 1.4000000000000E+00 2.3627255549833E-01 -7.2249465651495E-01 1.5210842888158E+00 -9.5309273022518E-01 -6.7624926436418E+00 + 142 1.4100000000000E+00 2.2912350149968E-01 -7.0733258606074E-01 1.5112189519964E+00 -1.0196025029387E+00 -6.5392187748928E+00 + 143 1.4200000000000E+00 2.2212556394691E-01 -6.9227245719243E-01 1.5006997043783E+00 -1.0838726769096E+00 -6.3146161476731E+00 + 144 1.4300000000000E+00 2.1527769110243E-01 -6.7732069682738E-01 1.4895490040600E+00 -1.1458912560944E+00 -6.0889426277615E+00 + 145 1.4400000000000E+00 2.0857876808426E-01 -6.6248350674522E-01 1.4777894162423E+00 -1.2056488256982E+00 -5.8624577960781E+00 + 146 1.4500000000000E+00 2.0202761912235E-01 -6.4776686264577E-01 1.4654435873009E+00 -1.2631385519135E+00 -5.6354147625563E+00 + 147 1.4600000000000E+00 1.9562300982300E-01 -6.3317651346561E-01 1.4525342194549E+00 -1.3183560860036E+00 -5.4080611939798E+00 + 148 1.4700000000000E+00 1.8936364943888E-01 -6.1871798094260E-01 1.4390840460230E+00 -1.3712995684193E+00 -5.1806451545129E+00 + 149 1.4800000000000E+00 1.8324819314215E-01 -6.0439655942980E-01 1.4251158065945E+00 -1.4219695777781E+00 -4.9534056397449E+00 + 150 1.4900000000000E+00 1.7727524429823E-01 -5.9021731595271E-01 1.4106522231694E+00 -1.4703690548724E+00 -4.7265780535847E+00 + 151 1.5000000000000E+00 1.7144335673779E-01 -5.7618509050313E-01 1.3957159765599E+00 -1.5165032895026E+00 -4.5003954738717E+00 + 152 1.5100000000000E+00 1.6575103702466E-01 -5.6230449656774E-01 1.3803296831556E+00 -1.5603798656429E+00 -4.2750830686398E+00 + 153 1.5200000000000E+00 1.6019674671724E-01 -5.4857992188581E-01 1.3645158723518E+00 -1.6020085829936E+00 -4.0508601522995E+00 + 154 1.5300000000000E+00 1.5477890462131E-01 -5.3501552942908E-01 1.3482969646523E+00 -1.6414014243779E+00 -3.8279437317714E+00 + 155 1.5400000000000E+00 1.4949588903185E-01 -5.2161525859917E-01 1.3316952499524E+00 -1.6785725079989E+00 -3.6065422312265E+00 + 156 1.5500000000000E+00 1.4434603996188E-01 -5.0838282663932E-01 1.3147328667053E+00 -1.7135379947372E+00 -3.3868582455562E+00 + 157 1.5600000000000E+00 1.3932766135615E-01 -4.9532173024962E-01 1.2974317816707E+00 -1.7463160622392E+00 -3.1690908438398E+00 + 158 1.5700000000000E+00 1.3443902328762E-01 -4.8243524740454E-01 1.2798137699874E+00 -1.7769268344439E+00 -2.9534301002464E+00 + 159 1.5800000000000E+00 1.2967836413483E-01 -4.6972643936462E-01 1.2619003962018E+00 -1.8053923012996E+00 -2.7400602322619E+00 + 160 1.5900000000000E+00 1.2504389273822E-01 -4.5719815287497E-01 1.2437129958022E+00 -1.8317362741375E+00 -2.5291606641850E+00 + 161 1.6000000000000E+00 1.2053379053347E-01 -4.4485302254602E-01 1.2252726573224E+00 -1.8559843222063E+00 -2.3209031805689E+00 + 162 1.6100000000000E+00 1.1614621366030E-01 -4.3269347340955E-01 1.2066002051333E+00 -1.8781636917281E+00 -2.1154516393961E+00 + 163 1.6200000000000E+00 1.1187929504468E-01 -4.2072172364317E-01 1.1877161830693E+00 -1.8983032382666E+00 -1.9129648439998E+00 + 164 1.6300000000000E+00 1.0773114645315E-01 -4.0893978745490E-01 1.1686408385513E+00 -1.9164333791725E+00 -1.7135950230295E+00 + 165 1.6400000000000E+00 1.0369986051739E-01 -3.9734947812468E-01 1.1493941073515E+00 -1.9325860075445E+00 -1.5174855937012E+00 + 166 1.6500000000000E+00 9.9783512727693E-02 -3.8595241119286E-01 1.1299955992759E+00 -1.9467944177431E+00 -1.3247739148143E+00 + 167 1.6600000000000E+00 9.5980163393853E-02 -3.7475000778913E-01 1.1104645843960E+00 -1.9590932503015E+00 -1.1355913650084E+00 + 168 1.6700000000000E+00 9.2287859572027E-02 -3.6374349809608E-01 1.0908199799463E+00 -1.9695184200519E+00 -9.5006110350307E-01 + 169 1.6800000000000E+00 8.8704636956375E-02 -3.5293392493987E-01 1.0710803379786E+00 -1.9781070323778E+00 -7.6829855044162E-01 + 170 1.6900000000000E+00 8.5228521734165E-02 -3.4232214750048E-01 1.0512638338379E+00 -1.9848973176281E+00 -5.9041374362981E-01 + 171 1.7000000000000E+00 8.1857532403220E-02 -3.3190884513384E-01 1.0313882551623E+00 -1.9899285751245E+00 -4.1650912627035E-01 + 172 1.7100000000000E+00 7.8589681550589E-02 -3.2169452130135E-01 1.0114709916086E+00 -1.9932410813144E+00 -2.4667854087827E-01 + 173 1.7200000000000E+00 7.5422977591439E-02 -3.1167950759703E-01 9.9152902551215E-01 -1.9948760221004E+00 -8.1010574128590E-02 + 174 1.7300000000000E+00 7.2355426467216E-02 -3.0186396786518E-01 9.7157892299543E-01 -1.9948754402146E+00 8.0413336219593E-02 + 175 1.7400000000000E+00 6.9385033302185E-02 -2.9224790240445E-01 9.5163682582611E-01 -1.9932821464075E+00 2.3752021007458E-01 + 176 1.7500000000000E+00 6.6509804017551E-02 -2.8283115224812E-01 9.3171844414450E-01 -1.9901396501941E+00 3.9024311019480E-01 + 177 1.7600000000000E+00 6.3727746902412E-02 -2.7361340351444E-01 9.1183904972685E-01 -1.9854921010081E+00 5.3852108581115E-01 + 178 1.7700000000000E+00 6.1036874140891E-02 -2.6459419182126E-01 8.9201346995624E-01 -1.9793842196507E+00 6.8230198375055E-01 + 179 1.7800000000000E+00 5.8435203294826E-02 -2.5577290675696E-01 8.7225608247849E-01 -1.9718612082262E+00 8.2153920065807E-01 + 180 1.7900000000000E+00 5.5920758741501E-02 -2.4714879640142E-01 8.5258081075587E-01 -1.9629687185842E+00 9.5619137756025E-01 + 181 1.8000000000000E+00 5.3491573065949E-02 -2.3872097188814E-01 8.3300111970085E-01 -1.9527527643004E+00 1.0862288868981E+00 + 182 1.8100000000000E+00 5.1145688407437E-02 -2.3048841200836E-01 8.1353001278551E-01 -1.9412596192681E+00 1.2116235468230E+00 + 183 1.8200000000000E+00 4.8881157759756E-02 -2.2244996783547E-01 7.9418002940926E-01 -1.9285358493842E+00 1.3323507581198E+00 + 184 1.8300000000000E+00 4.6696046225181E-02 -2.1460436738102E-01 7.7496324212259E-01 -1.9146281933004E+00 1.4484016069627E+00 + 185 1.8400000000000E+00 4.4588432221699E-02 -2.0695022027038E-01 7.5589125590189E-01 -1.8995834260721E+00 1.5597708154162E+00 + 186 1.8500000000000E+00 4.2556408643479E-02 -1.9948602241731E-01 7.3697520776022E-01 -1.8834484074497E+00 1.6664502961615E+00 + 187 1.8600000000000E+00 4.0598083974621E-02 -1.9221016070966E-01 7.1822576560090E-01 -1.8662700375382E+00 1.7684446579602E+00 + 188 1.8700000000000E+00 3.8711583355897E-02 -1.8512091770152E-01 6.9965312892465E-01 -1.8480950867808E+00 1.8657680212233E+00 + 189 1.8800000000000E+00 3.6895049604747E-02 -1.7821647628587E-01 6.8126703027991E-01 -1.8289702035551E+00 1.9584334101200E+00 + 190 1.8900000000000E+00 3.5146644188525E-02 -1.7149492436197E-01 6.6307673631274E-01 -1.8089418767955E+00 2.0464613774133E+00 + 191 1.9000000000000E+00 3.3464548151192E-02 -1.6495425948253E-01 6.4509105005639E-01 -1.7880563454688E+00 2.1298788979036E+00 + 192 1.9100000000000E+00 3.1846962993640E-02 -1.5859239347738E-01 6.2731831353310E-01 -1.7663595635695E+00 2.2087170555042E+00 + 193 1.9200000000000E+00 3.0292111507914E-02 -1.5240715704846E-01 6.0976641085351E-01 -1.7438971482904E+00 2.2830121929708E+00 + 194 1.9300000000000E+00 2.8798238565660E-02 -1.4639630433116E-01 5.9244277187506E-01 -1.7207143257823E+00 2.3528057146223E+00 + 195 1.9400000000000E+00 2.7363611861144E-02 -1.4055751741655E-01 5.7535437633399E-01 -1.6968558878225E+00 2.4181432123083E+00 + 196 1.9500000000000E+00 2.5986522609259E-02 -1.3488841083007E-01 5.5850775839970E-01 -1.6723661479860E+00 2.4790748932676E+00 + 197 1.9600000000000E+00 2.4665286198991E-02 -1.2938653596269E-01 5.4190901169121E-01 -1.6472888939771E+00 2.5356555236391E+00 + 198 1.9700000000000E+00 2.3398242802821E-02 -1.2404938544920E-01 5.2556379476475E-01 -1.6216673458709E+00 2.5879437882615E+00 + 199 1.9800000000000E+00 2.2183757942631E-02 -1.1887439748990E-01 5.0947733696665E-01 -1.5955441181130E+00 2.6360021933676E+00 + 200 1.9900000000000E+00 2.1020223012692E-02 -1.1385896011180E-01 4.9365444469078E-01 -1.5689611807963E+00 2.6798970716035E+00 + 201 2.0000000000000E+00 1.9906055760358E-02 -1.0900041536524E-01 4.7809950800846E-01 -1.5419598221119E+00 2.7196984305048E+00 + 202 2.0100000000000E+00 1.8839700725129E-02 -1.0429606345245E-01 4.6281650766518E-01 -1.5145806131593E+00 2.7554796227605E+00 + 203 2.0200000000000E+00 1.7819629636791E-02 -9.9743166784438E-02 4.4780902241846E-01 -1.4868633757853E+00 2.7873170728304E+00 + 204 2.0300000000000E+00 1.6844341773353E-02 -9.5338953962790E-02 4.3308023667673E-01 -1.4588471529821E+00 2.8152902148469E+00 + 205 2.0400000000000E+00 1.5912364279554E-02 -9.1080623683866E-02 4.1863294843850E-01 -1.4305701782349E+00 2.8394814254095E+00 + 206 2.0500000000000E+00 1.5022252446731E-02 -8.6965348561842E-02 4.0446957753356E-01 -1.4020698479371E+00 2.8599756882697E+00 + 207 2.0600000000000E+00 1.4172589954875E-02 -8.2990278868151E-02 3.9059217411667E-01 -1.3733826967457E+00 2.8768603438530E+00 + 208 2.0700000000000E+00 1.3361989077717E-02 -7.9152546184770E-02 3.7700242739954E-01 -1.3445443746888E+00 2.8902249706888E+00 + 209 2.0800000000000E+00 1.2589090851725E-02 -7.5449266969028E-02 3.6370167461050E-01 -1.3155896252296E+00 2.9001612826716E+00 + 210 2.0900000000000E+00 1.1852565209902E-02 -7.1877546027777E-02 3.5069091015947E-01 -1.2865522647810E+00 2.9067629355327E+00 + 211 2.1000000000000E+00 1.1151111081309E-02 -6.8434479898925E-02 3.3797079500573E-01 -1.2574651646849E+00 2.9101252037201E+00 + 212 2.1100000000000E+00 1.0483456457232E-02 -6.5117160138399E-02 3.2554166618393E-01 -1.2283602362454E+00 2.9103448362263E+00 + 213 2.1200000000000E+00 9.8483584249774E-03 -6.1922676511149E-02 3.1340354647579E-01 -1.1992684163227E+00 2.9075199857132E+00 + 214 2.1300000000000E+00 9.2446031702210E-03 -5.8848120084760E-02 3.0155615422188E-01 -1.1702196536358E+00 2.9017500485710E+00 + 215 2.1400000000000E+00 8.6710059489323E-03 -5.5890586224235E-02 2.8999891326588E-01 -1.1412428981242E+00 2.8931353148545E+00 + 216 2.1500000000000E+00 8.1264110298397E-03 -5.3047177486877E-02 2.7873096297776E-01 -1.1123660930342E+00 2.8817768744654E+00 + 217 2.1600000000000E+00 7.6096916084515E-03 -5.0315006416576E-02 2.6775116836126E-01 -1.0836161670318E+00 2.8677765267102E+00 + 218 2.1700000000000E+00 7.1197496936417E-03 -4.7691198236638E-02 2.5705813023339E-01 -1.0550190278274E+00 2.8512365997552E+00 + 219 2.1800000000000E+00 6.6555159678170E-03 -4.5172893440502E-02 2.4665019545743E-01 -1.0265995583273E+00 2.8322596933625E+00 + 220 2.1900000000000E+00 6.2159496216885E-03 -4.2757250280019E-02 2.3652546719919E-01 -9.9838161468831E-01 2.8109485603194E+00 + 221 2.2000000000000E+00 5.8000381646738E-03 -4.0441447151059E-02 2.2668181520193E-01 -9.7038802519725E-01 2.7874059947800E+00 + 222 2.2100000000000E+00 5.4067972119572E-03 -3.8222684876344E-02 2.1711688606480E-01 -9.4264059058075E-01 2.7617346832142E+00 + 223 2.2200000000000E+00 5.0352702492347E-03 -3.6098188885532E-02 2.0782811350969E-01 -9.1516008598389E-01 2.7340370250974E+00 + 224 2.2300000000000E+00 4.6845283761723E-03 -3.4065211292781E-02 1.9881272862072E-01 -8.8796626466533E-01 2.7044149719760E+00 + 225 2.2400000000000E+00 4.3536700295986E-03 -3.2121032872090E-02 1.9006777003791E-01 -8.6107786310159E-01 2.6729699200657E+00 + 226 2.2500000000000E+00 4.0418206874539E-03 -3.0262964931009E-02 1.8159009409547E-01 -8.3451260707390E-01 2.6398025947742E+00 + 227 2.2600000000000E+00 3.7481325545072E-03 -2.8488351083284E-02 1.7337638489284E-01 -8.0828721896150E-01 2.6050129146658E+00 + 228 2.2700000000000E+00 3.4717842308493E-03 -2.6794568921173E-02 1.6542316428713E-01 -7.8241742668359E-01 2.5686998293871E+00 + 229 2.2800000000000E+00 3.2119803641614E-03 -2.5179031588304E-02 1.5772680178585E-01 -7.5691797394983E-01 2.5309612243674E+00 + 230 2.2900000000000E+00 2.9679512867472E-03 -2.3639189254148E-02 1.5028352433441E-01 -7.3180263136371E-01 2.4918938233324E+00 + 231 2.3000000000000E+00 2.7389526383080E-03 -2.2172530491189E-02 1.4308942598782E-01 -7.0708420847835E-01 2.4515930792301E+00 + 232 2.3100000000000E+00 2.5242649754274E-03 -2.0776583555984E-02 1.3614047745572E-01 -6.8277456725020E-01 2.4101530443789E+00 + 233 2.3200000000000E+00 2.3231933687214E-03 -1.9448917575476E-02 1.2943253550612E-01 -6.5888463651110E-01 2.3676662780044E+00 + 234 2.3300000000000E+00 2.1350669885921E-03 -1.8187143640007E-02 1.2296135222047E-01 -6.3542442732833E-01 2.3242237618682E+00 + 235 2.3400000000000E+00 1.9592386805112E-03 -1.6988915804565E-02 1.1672258409159E-01 -6.1240304917153E-01 2.2799148164707E+00 + 236 2.3500000000000E+00 1.7950845307437E-03 -1.5851931999866E-02 1.1071180095470E-01 -5.8982872698591E-01 2.2348270129303E+00 + 237 2.3600000000000E+00 1.6420034234052E-03 -1.4773934855003E-02 1.0492449474384E-01 -5.6770881910741E-01 2.1890460885211E+00 + 238 2.3700000000000E+00 1.4994165897265E-03 -1.3752712433434E-02 9.9356088065226E-02 -5.4604983596989E-01 2.1426558710378E+00 + 239 2.3800000000000E+00 1.3667671503830E-03 -1.2786098884187E-02 9.4001942579449E-02 -5.2485745956639E-01 2.0957382178721E+00 + 240 2.3900000000000E+00 1.2435196517301E-03 -1.1871975010221E-02 8.8857367186402E-02 -5.0413656339814E-01 2.0483729576790E+00 + 241 2.4000000000000E+00 1.1291595967604E-03 -1.1008268755958E-02 8.3917626007640E-02 -4.8389123306828E-01 2.0006378299697E+00 + 242 2.4100000000000E+00 1.0231929715781E-03 -1.0192955616015E-02 7.9177946160504E-02 -4.6412478749078E-01 1.9526084218751E+00 + 243 2.4200000000000E+00 9.2514576817581E-04 -9.4240589672737E-03 7.4633525315895E-02 -4.4483980066188E-01 1.9043581268415E+00 + 244 2.4300000000000E+00 8.3456350426317E-04 -8.6996503264653E-03 7.0279539037285E-02 -4.2603812378471E-01 1.8559581053637E+00 + 245 2.4400000000000E+00 7.5101074088066E-04 -8.0178495354843E-03 6.6111147896500E-02 -4.0772090775039E-01 1.8074772486374E+00 + 246 2.4500000000000E+00 6.7407059851474E-04 -7.3768248766636E-03 6.2123504362797E-02 -3.8988862606300E-01 1.7589821388302E+00 + 247 2.4600000000000E+00 6.0334427240186E-04 -6.7747931203178E-03 5.8311759460634E-02 -3.7254109806876E-01 1.7105370211959E+00 + 248 2.4700000000000E+00 5.3845054768284E-04 -6.2100195068755E-03 5.4671069193920E-02 -3.5567751244125E-01 1.6622037827564E+00 + 249 2.4800000000000E+00 4.7902531505410E-04 -5.6808176659450E-03 5.1196600734770E-02 -3.3929645084629E-01 1.6140419343717E+00 + 250 2.4900000000000E+00 4.2472108753699E-04 -5.1855494746767E-03 4.7883538374360E-02 -3.2339591178496E-01 1.5661085960805E+00 + 251 2.5000000000000E+00 3.7520651895314E-04 -4.7226248578139E-03 4.4727089234787E-02 -3.0797333456292E-01 1.5184584861135E+00 + 252 2.5100000000000E+00 3.3016592468049E-04 -4.2905015318261E-03 4.1722488740976E-02 -2.9302562333965E-01 1.4711439134446E+00 + 253 2.5200000000000E+00 2.8929880524288E-04 -3.8876846955234E-03 3.8865005851497E-02 -2.7854917123812E-01 1.4242147768838E+00 + 254 2.5300000000000E+00 2.5231937324581E-04 -3.5127266695696E-03 3.6149948048501E-02 -2.6453988443953E-01 1.3777185685088E+00 + 255 2.5400000000000E+00 2.1895608416211E-04 -3.1642264873008E-03 3.3572666086873E-02 -2.5099320619910E-01 1.3317003814595E+00 + 256 2.5500000000000E+00 1.8895117144916E-04 -2.8408294392521E-03 3.1128558503699E-02 -2.3790414080385E-01 1.2862029181630E+00 + 257 2.5600000000000E+00 1.6206018643583E-04 -2.5412265737847E-03 2.8813075888731E-02 -2.2526727741572E-01 1.2412665028959E+00 + 258 2.5700000000000E+00 1.3805154341336E-04 -2.2641541561957E-03 2.6621724916839E-02 -2.1307681377456E-01 1.1969291008124E+00 + 259 2.5800000000000E+00 1.1670607033894E-04 -2.0083930886933E-03 2.4550072144668E-02 -2.0132657967502E-01 1.1532263394476E+00 + 260 2.5900000000000E+00 9.7816565517456E-05 -1.7727682935673E-03 2.2593747573651E-02 -1.9001006021816E-01 1.1101915331483E+00 + 261 2.6000000000000E+00 8.1187360629182E-05 -1.5561480618892E-03 2.0748447981729E-02 -1.7912041882503E-01 1.0678557087812E+00 + 262 2.6100000000000E+00 6.6633890437644E-05 -1.3574433700496E-03 1.9009940026202E-02 -1.6865051995857E-01 1.0262476363267E+00 + 263 2.6200000000000E+00 5.3982269473916E-05 -1.1756071663840E-03 1.7374063121027E-02 -1.5859295152849E-01 9.8539386274447E-01 + 264 2.6300000000000E+00 4.3068876002626E-05 -1.0096336301499E-03 1.5836732091834E-02 -1.4894004693902E-01 9.4531874806289E-01 + 265 2.6400000000000E+00 3.3739943527935E-05 -8.5855740505562E-04 1.4393939612209E-02 -1.3968390676892E-01 9.0604450383849E-01 + 266 2.6500000000000E+00 2.5851160071999E-05 -7.2145280947983E-04 1.3041758425257E-02 -1.3081642005655E-01 8.6759123378856E-01 + 267 2.6600000000000E+00 1.9267275472602E-05 -5.9743302556248E-04 1.1776343354273E-02 -1.2232928516264E-01 8.2997697703508E-01 + 268 2.6700000000000E+00 1.3861716879640E-05 -4.8564926921110E-04 1.0593933107046E-02 -1.1421403019078E-01 7.9321775351712E-01 + 269 2.6800000000000E+00 9.5162126340516E-06 -3.8528994306319E-04 9.4908518782935E-03 -1.0646203294501E-01 7.5732761151340E-01 + 270 2.6900000000000E+00 6.1204247064436E-06 -2.9557977444797E-04 8.4635107548268E-03 -9.9064540399804E-02 7.2231867692369E-01 + 271 2.7000000000000E+00 3.5715898106727E-06 -2.1577894022943E-04 7.5084089286095E-03 -9.2012687670573E-02 6.8820120419921E-01 + 272 2.7100000000000E+00 1.7741693319294E-06 -1.4518218047052E-04 6.6221347226483E-03 -8.5297516468698E-02 6.5498362859397E-01 + 273 2.7200000000000E+00 6.3950817107885E-07 -8.3117902770427E-05 5.8013664349292E-03 -7.8909993024394E-02 6.2267262007281E-01 + 274 2.7300000000000E+00 8.5502571664075E-08 -2.8947279005480E-05 5.0428730059204E-03 -7.2841025466037E-02 5.9127313856731E-01 + 275 2.7400000000000E+00 3.6277025349434E-08 1.7936663694881E-05 4.3435145149897E-03 -6.7081480638155E-02 5.6078849026009E-01 + 276 2.7500000000000E+00 4.2187028044418E-07 5.8109956133464E-05 3.7002425115215E-03 -6.1622200353654E-02 5.3122038483365E-01 + 277 2.7600000000000E+00 1.1779304947142E-06 9.2118602748695E-05 3.1101001863818E-03 -5.6454017070388E-02 5.0256899345871E-01 + 278 2.7700000000000E+00 2.2454195617136E-06 1.2047949821446E-04 2.5702223894963E-03 -5.1567768981605E-02 4.7483300765741E-01 + 279 2.7800000000000E+00 3.5703265870939E-06 1.4368134353045E-04 2.0778354995239E-03 -4.6954314516627E-02 4.4800969875770E-01 + 280 2.7900000000000E+00 5.1033905291551E-06 1.6218556004410E-04 1.6302571514691E-03 -4.2604546243098E-02 4.2209497770143E-01 + 281 2.8000000000000E+00 6.7998319588576E-06 1.7642720008051E-04 1.2248958282871E-03 -3.8509404170294E-02 3.9708345519803E-01 + 282 2.8100000000000E+00 8.6190938988892E-06 1.8681585286050E-04 8.5925032245936E-04 -3.4659888450865E-02 3.7296850205086E-01 + 283 2.8200000000000E+00 1.0524591704802E-05 1.9373654434673E-04 5.3090907357598E-04 -3.1047071476410E-02 3.4974230965327E-01 + 284 2.8300000000000E+00 1.2483471895081E-05 1.9755062994663E-04 2.3754938797210E-04 -2.7662109370121E-02 3.2739595045434E-01 + 285 2.8400000000000E+00 1.4466379879290E-05 1.9859667878442E-04 -2.3063453520238E-05 -2.4496252874168E-02 3.0591943817479E-01 + 286 2.8500000000000E+00 1.6447236476898E-05 1.9719134854331E-04 -2.5307719369041E-04 -2.1540857636756E-02 2.8530178779958E-01 + 287 2.8600000000000E+00 1.8403023130710E-05 1.9363024984240E-04 -4.5455369697839E-04 -1.8787393901863E-02 2.6553107520436E-01 + 288 2.8700000000000E+00 2.0313575716565E-05 1.8818879909490E-04 -6.2947014135322E-04 -1.6227455602923E-02 2.4659449635825E-01 + 289 2.8800000000000E+00 2.2161386807565E-05 1.8112305909434E-04 -7.7972029828242E-04 -1.3852768868892E-02 2.2847842598500E-01 + 290 2.8900000000000E+00 2.3931416291906E-05 1.7267056629172E-04 -9.0711589472648E-04 -1.1655199945754E-02 2.1116847549794E-01 + 291 2.9000000000000E+00 2.5610910184600E-05 1.6305114413361E-04 -1.0133880515431E-03 -9.6267625432406E-03 1.9464955020976E-01 + 292 2.9100000000000E+00 2.7189227503243E-05 1.5246770163579E-04 -1.1001887925010E-03 -7.7596246133254E-03 1.7890590570881E-01 + 293 2.9200000000000E+00 2.8657675054923E-05 1.4110701651014E-04 -1.1690926182031E-03 -6.0461145689171E-03 1.6392120333558E-01 + 294 2.9300000000000E+00 3.0009349968012E-05 1.2914050232301E-04 -1.2215981395921E-03 -4.4787269535898E-03 1.4967856468580E-01 + 295 2.9400000000000E+00 3.1238989822376E-05 1.1672495894157E-04 -1.2591297652293E-03 -3.0501275701933E-03 1.3616062504795E-01 + 296 2.9500000000000E+00 3.2342830189171E-05 1.0400330596831E-04 -1.2830394374447E-03 -1.7531580820802E-03 1.2334958572471E-01 + 297 2.9600000000000E+00 3.3318469425351E-05 9.1105298501214E-05 -1.2946084116937E-03 -5.8084009586571E-04 1.1122726513408E-01 + 298 2.9700000000000E+00 3.4164740531041E-05 7.8148224962602E-05 -1.2950490743383E-03 4.7362125993468E-04 9.9775148676628E-02 + 299 2.9800000000000E+00 3.4881589895869E-05 6.5237586563375E-05 -1.2855067937209E-03 1.4168342484898E-03 8.8974437299584E-02 + 300 2.9900000000000E+00 3.5469962747265E-05 5.2467758083370E-05 -1.2670617995948E-03 2.2552179176488E-03 7.8806094718609E-02 + 301 3.0000000000000E+00 3.5931695110032E-05 3.9922629801437E-05 -1.2407310865144E-03 2.9949999576789E-03 6.9250893262846E-02 + 302 3.0100000000000E+00 3.6269412092784E-05 2.7676230193912E-05 -1.2074703360410E-03 3.6422150109003E-03 6.0289458246075E-02 + 303 3.0200000000000E+00 3.6486432301835E-05 1.5793329450011E-05 -1.1681758540675E-03 4.2027034169560E-03 5.1902310875251E-02 + 304 3.0300000000000E+00 3.6586678195794E-05 4.3300234425653E-06 -1.1236865181519E-03 4.6821103802887E-03 4.4069909646391E-02 + 305 3.0400000000000E+00 3.6574592180600E-05 -6.6657017127098E-06 -1.0747857314900E-03 5.0858855433598E-03 3.6772690213416E-02 + 306 3.0500000000000E+00 3.6455058253489E-05 -1.7153424718918E-05 -1.0222033789380E-03 5.4192829513493E-03 2.9991103703235E-02 + 307 3.0600000000000E+00 3.6233328997685E-05 -2.7099763681288E-05 -9.6661778162067E-04 5.6873613917301E-03 2.3705653445458E-02 + 308 3.0700000000000E+00 3.5914957734801E-05 -3.6477870216403E-05 -9.0865764634774E-04 5.8949850933274E-03 1.7896930095752E-02 + 309 3.0800000000000E+00 3.5505735636732E-05 -4.5266943041208E-05 -8.4890400615620E-04 6.0468247685266E-03 1.2545645155931E-02 + 310 3.0900000000000E+00 3.5011633608268E-05 -5.3451760856797E-05 -7.8789214907659E-04 6.1473589825358E-03 7.6326628826892E-03 + 311 3.1000000000000E+00 3.4438748739404E-05 -6.1022234522766E-05 -7.2611353120434E-04 6.2008758337343E-03 3.1390305680064E-03 + 312 3.1100000000000E+00 3.3793255147858E-05 -6.7972978177858E-05 -6.6401767203950E-04 6.2114749288156E-03 -9.5399278691643E-04 + 313 3.1200000000000E+00 3.3081359006916E-05 -7.4302899315636E-05 -6.0201402803016E-04 6.1830696361837E-03 -4.6649094513372E-03 + 314 3.1300000000000E+00 3.2309257589171E-05 -8.0014807375629E-05 -5.4047384290522E-04 6.1193896019401E-03 -8.0119575459724E-03 + 315 3.1400000000000E+00 3.1483102122347E-05 -8.5115040799295E-05 -4.7973197100538E-04 6.0239835115098E-03 -1.1013087228243E-02 + 316 3.1500000000000E+00 3.0608964292982E-05 -8.9613112101640E-05 -4.2008867234881E-04 5.9002220818214E-03 -1.3685938468503E-02 + 317 3.1600000000000E+00 2.9692806202411E-05 -9.3521370799033E-05 -3.6181137627437E-04 5.7513012676608E-03 -1.6047820411128E-02 + 318 3.1700000000000E+00 2.8740453611805E-05 -9.6854683767022E-05 -3.0513641232697E-04 5.5802456667059E-03 -1.8115692297375E-02 + 319 3.1800000000000E+00 2.7757572293747E-05 -9.9630132761968E-05 -2.5027070595750E-04 5.3899121073151E-03 -1.9906145951309E-02 + 320 3.1900000000000E+00 2.6749647326022E-05 -1.0186672870167E-04 -1.9739343759678E-04 5.1829934040342E-03 -2.1435389771503E-02 + 321 3.2000000000000E+00 2.5721965161179E-05 -1.0358514235145E-04 -1.4665766340034E-04 4.9620222657085E-03 -2.2719234208360E-02 + 322 3.2100000000000E+00 2.4679598305286E-05 -1.0480745102355E-04 -9.8191896112571E-05 4.7293753412249E-03 -2.3773078715294E-02 + 323 3.2200000000000E+00 2.3627392457666E-05 -1.0555690087037E-04 -5.2101645031464E-05 4.4872773891599E-03 -2.4611900131958E-02 + 324 3.2300000000000E+00 2.2569955942239E-05 -1.0585768438226E-04 -8.4709134506476E-06 4.2378055555951E-03 -2.5250242483069E-02 + 325 3.2400000000000E+00 2.1511651301722E-05 -1.0573473262587E-04 3.2636346818451E-05 3.9828937480883E-03 -2.5702208149184E-02 + 326 3.2500000000000E+00 2.0456588882665E-05 -1.0521352182729E-04 7.1174825497628E-05 3.7243370900183E-03 -2.5981450370144E-02 + 327 3.2600000000000E+00 1.9408622302430E-05 -1.0431989381129E-04 1.0711648831291E-04 3.4637964448858E-03 -2.6101167042104E-02 + 328 3.2700000000000E+00 1.8371345624078E-05 -1.0307988988654E-04 1.4044925752788E-04 3.2028029945510E-03 -2.6074095777077E-02 + 329 3.2800000000000E+00 1.7348092149909E-05 -1.0151959768082E-04 1.7117573791116E-04 2.9427628627578E-03 -2.5912510175048E-02 + 330 3.2900000000000E+00 1.6341934658617E-05 -9.9665010495679E-05 1.9931198971738E-04 2.6849617677366E-03 -2.5628217283444E-02 + 331 3.3000000000000E+00 1.5355687015651E-05 -9.7541898692548E-05 2.2488634765998E-04 2.4305696970745E-03 -2.5232556183942E-02 + 332 3.3100000000000E+00 1.4391906982081E-05 -9.5175692655038E-05 2.4793828734877E-04 2.1806455883222E-03 -2.4736397683587E-02 + 333 3.3200000000000E+00 1.3452900169136E-05 -9.2591376859439E-05 2.6851733785582E-04 1.9361420105196E-03 -2.4150145051734E-02 + 334 3.3300000000000E+00 1.2540724965637E-05 -8.9813394572095E-05 2.8668204172363E-04 1.6979098300725E-03 -2.3483735751164E-02 + 335 3.3400000000000E+00 1.1657198401427E-05 -8.6865562734587E-05 3.0249896084719E-04 1.4667028577907E-03 -2.2746644125902E-02 + 336 3.3500000000000E+00 1.0803902777679E-05 -8.3770996529812E-05 3.1604172935448E-04 1.2431824610786E-03 -2.1947885004094E-02 + 337 3.3600000000000E+00 9.9821930411895E-06 -8.0552043225412E-05 3.2739015174828E-04 1.0279221393991E-03 -2.1096018160164E-02 + 338 3.3700000000000E+00 9.1932047390248E-06 -7.7230224764027E-05 3.3662934721232E-04 8.2141204701065E-04 -2.0199153607271E-02 + 339 3.3800000000000E+00 8.4378625424945E-06 -7.3826188736391E-05 3.4384893824622E-04 6.2406346288529E-04 -1.9264957662120E-02 + 340 3.3900000000000E+00 7.7168891842009E-06 -7.0359667187500E-05 3.4914228427496E-04 4.3621319236747E-04 -1.8300659724440E-02 + 341 3.4000000000000E+00 7.0308148066210E-06 -6.6849442932416E-05 3.5260575836555E-04 2.5812790152707E-04 -1.7313059740177E-02 + 342 3.4100000000000E+00 6.3799865753804E-06 -6.3313322818904E-05 3.5433806742659E-04 9.0008369799932E-05 -1.6308536293448E-02 + 343 3.4200000000000E+00 5.7645785625453E-06 -5.9768117652469E-05 3.5443961403759E-04 -6.8006337367219E-05 -1.5293055287299E-02 + 344 3.4300000000000E+00 5.1846017645965E-06 -5.6229628216133E-05 3.5301189999910E-04 -2.1583478931153E-04 -1.4272179165616E-02 + 345 3.4400000000000E+00 4.6399142645263E-06 -5.2712637135162E-05 3.5015696981352E-04 -3.5344920192004E-04 -1.3251076635358E-02 + 346 3.4500000000000E+00 4.1302314163461E-06 -4.9230906024555E-05 3.4597689389866E-04 -4.8087155251978E-04 -1.2234532834980E-02 + 347 3.4600000000000E+00 3.6551360627037E-06 -4.5797177696931E-05 3.4057328984195E-04 -5.9816979511587E-04 -1.1226959918590E-02 + 348 3.4700000000000E+00 3.2140886796265E-06 -4.2423182886471E-05 3.3404688121297E-04 -7.0545418648795E-04 -1.0232407994811E-02 + 349 3.4800000000000E+00 2.8064374574709E-06 -3.9119651283989E-05 3.2649709236349E-04 -8.0287372047381E-04 -9.2545763953662E-03 + 350 3.4900000000000E+00 2.4314282298169E-06 -3.5896326371121E-05 3.1802167847022E-04 -8.9061267891499E-04 -8.2968252201810E-03 + 351 3.5000000000000E+00 2.0882142550042E-06 -3.2761983853537E-05 3.0871638937554E-04 -9.6888729704282E-04 -7.3621871290437E-03 + 352 3.5100000000000E+00 1.7758657815251E-06 -2.9724453229555E-05 2.9867466625305E-04 -1.0379425497453E-03 -6.4533793326832E-03 + 353 3.5200000000000E+00 1.4933793950879E-06 -2.6790642284224E-05 2.8798736977079E-04 -1.0980490571367E-03 -5.5728157551936E-03 + 354 3.5300000000000E+00 1.2396870993934E-06 -2.3966564111014E-05 2.7674253859806E-04 -1.1495001134021E-03 -4.7226193165966E-03 + 355 3.5400000000000E+00 1.0136651195235E-06 -2.1257366425190E-05 2.6502517701737E-04 -1.1926088384297E-03 -3.9046343079986E-03 + 356 3.5500000000000E+00 8.1414240155744E-07 -1.8667362854290E-05 2.5291707037967E-04 -1.2277054535747E-03 -3.1204388245504E-03 + 357 3.5600000000000E+00 6.3990878705150E-07 -1.6200065927574E-05 2.4049662720288E-04 -1.2551346822772E-03 -2.3713572212468E-03 + 358 3.5700000000000E+00 4.8972285750771E-07 -1.3858221549474E-05 2.2783874662647E-04 -1.2752532743558E-03 -1.6584725641039E-03 + 359 3.5800000000000E+00 3.6231941675248E-07 -1.1643844621824E-05 2.1501470999630E-04 -1.2884276560473E-03 -9.8263903871297E-04 + 360 3.5900000000000E+00 2.5641662679707E-07 -9.5582557130895E-06 2.0209209536587E-04 -1.2950317019535E-03 -3.4449429897546E-04 + 361 3.6000000000000E+00 1.7072275501140E-07 -7.6021183707497E-06 1.8913471358277E-04 -1.2954446322751E-03 2.5552829386671E-04 + 362 3.6100000000000E+00 1.0394256630918E-07 -5.7754770960597E-06 1.7620256492512E-04 -1.2900490292225E-03 8.1718753906151E-04 + 363 3.6200000000000E+00 5.4783310724169E-08 -4.0777955083795E-06 1.6335181477899E-04 -1.2792289769333E-03 1.3404224277034E-03 + 364 3.6300000000000E+00 2.1960352080808E-08 -2.5079948215321E-06 1.5063478756649E-04 -1.2633683172275E-03 1.8253403264792E-03 + 365 3.6400000000000E+00 4.2023895534089E-09 -1.0644921359085E-06 1.3809997724699E-04 -1.2428490254511E-03 2.2722053734769E-03 + 366 3.6500000000000E+00 2.5631609307991E-10 2.5476130945905E-07 1.2579207377032E-04 -1.2180496988691E-03 2.6814270695748E-03 + 367 3.6600000000000E+00 8.8916813853202E-09 1.4522423411147E-06 1.1375200381526E-04 -1.1893441598451E-03 3.0535491190256E-03 + 368 3.6700000000000E+00 2.8904789010502E-08 2.5308184434400E-06 1.0201698516200E-04 -1.1571001681118E-03 3.3892385099176E-03 + 369 3.6800000000000E+00 5.9122416925402E-08 3.4937110116974E-06 9.0620593244500E-05 -1.1216782416179E-03 3.6892748692143E-03 + 370 3.6900000000000E+00 9.8405175524189E-08 4.3444593076585E-06 7.9592839039702E-05 -1.0834305822284E-03 3.9545400976806E-03 + 371 3.7000000000000E+00 1.4565051133074E-07 5.0868852311454E-06 6.8960257214645E-05 -1.0427001033442E-03 4.1860082996715E-03 + 372 3.7100000000000E+00 1.9979535798840E-07 5.7250590700389E-06 5.8746003352836E-05 -9.9981955732876E-04 4.3847360285289E-03 + 373 3.7200000000000E+00 2.5981845707033E-07 6.2632661805194E-06 4.8969959701528E-05 -9.5511075796615E-04 4.5518528403902E-03 + 374 3.7300000000000E+00 3.2474234217628E-07 6.7059748777910E-06 3.9648847809889E-05 -9.0888389683623E-04 4.6885521944755E-03 + 375 3.7400000000000E+00 3.9363501728936E-07 7.0578053455123E-06 3.0796348099148E-05 -8.6143694785292E-04 4.7960826715096E-03 + 376 3.7500000000000E+00 4.6561132137204E-07 7.3234999164219E-06 2.2423224345776E-05 -8.1305515893291E-04 4.8757395584570E-03 + 377 3.7600000000000E+00 5.3983400890339E-07 7.5078944921479E-06 1.4537453402755E-05 -7.6401062530743E-04 4.9288567655902E-03 + 378 3.7700000000000E+00 6.1551454703242E-07 7.6158913761937E-06 7.1443583375807E-06 -7.1456194230353E-04 4.9567991142179E-03 + 379 3.7800000000000E+00 6.9191364954612E-07 7.6524333967064E-06 2.4674495837278E-07 -6.6495393332164E-04 4.9609549750694E-03 + 380 3.7900000000000E+00 7.6834155883738E-07 7.6224794264274E-06 -6.1549594190125E-06 -6.1541744957571E-04 4.9427292722243E-03 + 381 3.8000000000000E+00 8.4415808921467E-07 7.5309813164374E-06 -1.2062565623301E-05 -5.6616923806584E-04 4.9035368533139E-03 + 382 3.8100000000000E+00 9.1877244755464E-07 7.3828621876354E-06 -1.7479981001981E-05 -5.1741187401798E-04 4.8447962155333E-03 + 383 3.8200000000000E+00 9.9164284360620E-07 7.1829962214989E-06 -2.2413067914182E-05 -4.6933375406357E-04 4.7679236076567E-03 + 384 3.8300000000000E+00 1.0622759044515E-06 6.9361897639940E-06 -2.6869501788312E-05 -4.2210914704350E-04 4.6743274770885E-03 + 385 3.8400000000000E+00 1.1302259091503E-06 6.6471639499302E-06 -3.0858630679109E-05 -3.7589829785536E-04 4.5654032935586E-03 + 386 3.8500000000000E+00 1.1950938538540E-06 6.3205386396330E-06 -3.4391335483942E-05 -3.3084758205292E-04 4.4425287135830E-03 + 387 3.8600000000000E+00 1.2565263659354E-06 5.9608177996533E-06 -3.7479892376608E-05 -2.8708970637247E-04 4.3070591061424E-03 + 388 3.8700000000000E+00 1.3142144770419E-06 5.5723762266060E-06 -4.0137837266643E-05 -2.4474395265997E-04 4.1603234206456E-03 + 389 3.8800000000000E+00 1.3678922700380E-06 5.1594476054367E-06 -4.2379832846067E-05 -2.0391646144610E-04 4.0036203942139E-03 + 390 3.8900000000000E+00 1.4173354157919E-06 4.7261139160590E-06 -4.4221538961168E-05 -1.6470055116475E-04 3.8382150991971E-03 + 391 3.9000000000000E+00 1.4623596048628E-06 4.2762960674611E-06 -4.5679485814316E-05 -1.2717707149226E-04 3.6653358078875E-03 + 392 3.9100000000000E+00 1.5028188996469E-06 3.8137458407418E-06 -4.6770951506612E-05 -9.1414784728940E-05 3.4861711878901E-03 + 393 3.9200000000000E+00 1.5386040035973E-06 3.3420389854357E-06 -4.7513842895504E-05 -5.7470775479364E-05 3.3018677980723E-03 + 394 3.9300000000000E+00 1.5696404744032E-06 2.8645695212075E-06 -4.7926581151688E-05 -2.5390882330931E-05 3.1135278942400E-03 + 395 3.9400000000000E+00 1.5958868816428E-06 2.3845451468173E-06 -4.8027991484623E-05 4.7898490991753E-06 2.9222075242515E-03 + 396 3.9500000000000E+00 1.6173329240657E-06 1.9049837265278E-06 -4.7837197479213E-05 3.3046695517227E-05 2.7289149062589E-03 + 397 3.9600000000000E+00 1.6339975216385E-06 1.4287108244246E-06 -4.7373520487129E-05 5.9364771470138E-05 2.5346090837800E-03 + 398 3.9700000000000E+00 1.6459268785288E-06 9.5835819892088E-07 -4.6656383434441E-05 8.3738530727163E-05 2.3401988383400E-03 + 399 3.9800000000000E+00 1.6531925478650E-06 4.9636325464308E-07 -4.5705220259670E-05 1.0617126066614E-04 2.1465418601224E-03 + 400 3.9900000000000E+00 1.6558894839043E-06 4.4969361076968E-08 -4.4539389913538E-05 1.2667456708320E-04 1.9544441555533E-03 + 401 4.0000000000000E+00 1.6541341096897E-06 -3.9377298988681E-07 -4.3178095882239E-05 1.4526785600104E-04 1.7646596877288E-03 + 402 4.0100000000000E+00 1.6480623973590E-06 -8.1800424680566E-07 -4.1640310798466E-05 1.6197781235434E-04 1.5778902354646E-03 + 403 4.0200000000000E+00 1.6378279684055E-06 -1.2260531349435E-06 -3.9944706139865E-05 1.7683787763755E-04 1.3947854594003E-03 + 404 4.0300000000000E+00 1.6236002326766E-06 -1.6164333189202E-06 -3.8109587468431E-05 1.8988773112574E-04 1.2159431653420E-03 + 405 4.0400000000000E+00 1.6055625513792E-06 -1.9878394330479E-06 -3.6152834405636E-05 2.0117277186314E-04 1.0419097521663E-03 + 406 4.0500000000000E+00 1.5839104557174E-06 -2.3391425532275E-06 -3.4091846188536E-05 2.1074360894307E-04 8.7318083225364E-04 + 407 4.0600000000000E+00 1.5588499040051E-06 -2.6693851346492E-06 -3.1943491999228E-05 2.1865555665962E-04 7.1020201477841E-04 + 408 4.0700000000000E+00 1.5305955949641E-06 -2.9777754848399E-06 -2.9724066388209E-05 2.2496813898724E-04 5.5336983873075E-04 + 409 4.0800000000000E+00 1.4993693423084E-06 -3.2636818231014E-06 -2.7449249715647E-05 2.2974460498486E-04 4.0303284413707E-04 + 410 4.0900000000000E+00 1.4653985005629E-06 -3.5266259434996E-06 -2.5134073120147E-05 2.3305145320210E-04 2.5949277401821E-04 + 411 4.1000000000000E+00 1.4289144691056E-06 -3.7662765882459E-06 -2.2792888501517E-05 2.3495797182327E-04 1.2300588821323E-04 + 412 4.1100000000000E+00 1.3901512522087E-06 -3.9824425067273E-06 -2.0439342771542E-05 2.3553578968028E-04 -6.2156119710167E-06 + 413 4.1200000000000E+00 1.3493440963649E-06 -4.1750653031703E-06 -1.8086356656787E-05 2.3485844362044E-04 -1.2800206765300E-04 + 414 4.1300000000000E+00 1.3067282000253E-06 -4.3442120923715E-06 -1.5746107753537E-05 2.3300096143258E-04 -2.4222476162976E-04 + 415 4.1400000000000E+00 1.2625374913390E-06 -4.4900679814244E-06 -1.3430017560363E-05 2.3003945961584E-04 -3.4879423945827E-04 + 416 4.1500000000000E+00 1.2170034918259E-06 -4.6129284869767E-06 -1.1148742608835E-05 2.2605076083834E-04 -4.4765857350131E-04 + 417 4.1600000000000E+00 1.1703542459359E-06 -4.7131918322486E-06 -8.9121691906122E-06 2.2111202637528E-04 -5.3880156420320E-04 + 418 4.1700000000000E+00 1.1228133348875E-06 -4.7913512472090E-06 -6.7294117485373E-06 2.1530040862477E-04 -6.2224090272612E-04 + 419 4.1800000000000E+00 1.0745989658717E-06 -4.8479872594150E-06 -4.6088146386623E-06 2.0869272173084E-04 -6.9802629582907E-04 + 420 4.1900000000000E+00 1.0259231341932E-06 -4.8837599949632E-06 -2.5579570576647E-06 2.0136513001983E-04 -7.6623755929840E-04 + 421 4.2000000000000E+00 9.7699086982340E-07 -4.8994015940151E-06 -5.8366103316260E-07 1.9339285773597E-04 -8.2698270196929E-04 + 422 4.2100000000000E+00 9.2799955118179E-07 -4.8957086626616E-06 1.3079978006354E-06 1.8484991567867E-04 -8.8039598826562E-04 + 423 4.2200000000000E+00 8.7913829947593E-07 -4.8735348898027E-06 3.1116767954383E-06 1.7580884889190E-04 -9.2663600618606E-04 + 424 4.2300000000000E+00 8.3058744483609E-07 -4.8337837985830E-06 4.8227504459762E-06 1.6634050324920E-04 -9.6588373743573E-04 + 425 4.2400000000000E+00 7.8251806096681E-07 -4.7774016404085E-06 6.4372922921619E-06 1.5651381032989E-04 -9.9834063362583E-04 + 426 4.2500000000000E+00 7.3509157567347E-07 -4.7053705354274E-06 7.9520548234920E-06 1.4639559327106E-04 -1.0242267216099E-03 + 427 4.2600000000000E+00 6.8845944334458E-07 -4.6187017640718E-06 9.3644474514748E-06 1.3605038959968E-04 -1.0437787208082E-03 + 428 4.2700000000000E+00 6.4276288670591E-07 -4.5184293270113E-06 1.0672512877013E-05 1.2554029390067E-04 -1.0572481990734E-03 + 429 4.2800000000000E+00 5.9813270163598E-07 -4.4056037463279E-06 1.1874901967656E-05 1.1492481869256E-04 -1.0648997634762E-03 + 430 4.2900000000000E+00 5.5468912004527E-07 -4.2812860867763E-06 1.2970847243652E-05 1.0426077219202E-04 -1.0670092833782E-03 + 431 4.3000000000000E+00 5.1254173496350E-07 -4.1465423092073E-06 1.3960135395187E-05 9.3602155154274E-05 -1.0638621724449E-03 + 432 4.3100000000000E+00 4.7178947778861E-07 -4.0024378484821E-06 1.4843078685115E-05 8.3000073359602E-05 -1.0557517075900E-03 + 433 4.3200000000000E+00 4.3252064938299E-07 -3.8500325070865E-06 1.5620485648725E-05 7.2502667193139E-05 -1.0429774073028E-03 + 434 4.3300000000000E+00 3.9481300129894E-07 -3.6903756594110E-06 1.6293631221849E-05 6.2155057456222E-05 -1.0258434702430E-03 + 435 4.3400000000000E+00 3.5873386216791E-07 -3.5245017068377E-06 1.6864226197465E-05 5.1999305568283E-05 -1.0046572616504E-03 + 436 4.3500000000000E+00 3.2434030910331E-07 -3.3534259032699E-06 1.7334386639320E-05 4.2074389657850E-05 -9.7972787840493E-04 + 437 4.3600000000000E+00 2.9167937891838E-07 -3.1781404436103E-06 1.7706602918288E-05 3.2416194008928E-05 -9.5136476809750E-04 + 438 4.3700000000000E+00 2.6078831687439E-07 -2.9996108685242E-06 1.7983708745047E-05 2.3057512060537E-05 -9.1987641717950E-04 + 439 4.3800000000000E+00 2.3169485957193E-07 -2.8187728053051E-06 1.8168850444808E-05 1.4028062494144E-05 -8.8556911526777E-04 + 440 4.3900000000000E+00 2.0441754990780E-07 -2.6365289722758E-06 1.8265456194658E-05 5.3545169380848E-06 -8.4874577817900E-04 + 441 4.4000000000000E+00 1.7896607909149E-07 -2.4537465262218E-06 1.8277205839511E-05 -2.9394606702352E-06 -8.0970485291309E-04 + 442 4.4100000000000E+00 1.5534165428481E-07 -2.2712546974275E-06 1.8208001069277E-05 -1.0833164183511E-05 -7.6873929129090E-04 + 443 4.4200000000000E+00 1.3353738953138E-07 -2.0898427019966E-06 1.8061936006412E-05 -1.8308785480207E-05 -7.2613559089067E-04 + 444 4.4300000000000E+00 1.1353871343673E-07 -1.9102579805064E-06 1.7843268726321E-05 -2.5351345498364E-05 -6.8217291987577E-04 + 445 4.4400000000000E+00 9.5323795915831E-08 -1.7332046870775E-06 1.7556393236486E-05 -3.1948616754549E-05 -6.3712230456607E-04 + 446 4.4500000000000E+00 7.8863987263195E-08 -1.5593424663158E-06 1.7205812386293E-05 -3.8091038210721E-05 -5.9124589354074E-04 + 447 4.4600000000000E+00 6.4124266866819E-08 -1.3892855062796E-06 1.6796111763072E-05 -4.3771623251137E-05 -5.4479629677145E-04 + 448 4.4700000000000E+00 5.1063703954746E-08 -1.2236018247697E-06 1.6331934265429E-05 -4.8985860978255E-05 -4.9801598711698E-04 + 449 4.4800000000000E+00 3.9635919647540E-08 -1.0628128277506E-06 1.5817955996610E-05 -5.3731612445145E-05 -4.5113678082527E-04 + 450 4.4900000000000E+00 2.9789554556925E-08 -9.0739309353129E-07 1.5258863074065E-05 -5.8009001724699E-05 -4.0437938226811E-04 + 451 4.5000000000000E+00 2.1468739130227E-08 -7.5777037747217E-07 1.4659329448895E-05 -6.1820302507495E-05 -3.5795299314280E-04 + 452 4.5100000000000E+00 1.4613558083269E-08 -6.1432584652849E-07 1.4023996144933E-05 -6.5169821863607E-05 -3.1205499408188E-04 + 453 4.5200000000000E+00 9.1605163179659E-09 -4.7739450459904E-07 1.3357451418651E-05 -6.8063780338807E-05 -2.6687068346156E-04 + 454 4.5300000000000E+00 5.0429975458954E-09 -3.4726581338190E-07 1.2664212232071E-05 -7.0510190114523E-05 -2.2257308027445E-04 + 455 4.5400000000000E+00 2.1917137742454E-09 -2.2418449493323E-07 1.1948707050100E-05 -7.2518731860514E-05 -1.7932278852647E-04 + 456 4.5500000000000E+00 5.3515120225579E-10 -1.0835149680195E-07 1.1215259638152E-05 -7.4100629514435E-05 -1.3726791423013E-04 + 457 4.5600000000000E+00 2.2899938158366E-16 7.4886115989308E-11 1.0468074348354E-05 -7.5268525584863E-05 -9.6544041591059E-05 + 458 4.5700000000000E+00 5.1157524206084E-10 1.0097774876589E-07 9.7112225814047E-06 -7.6036356135129E-05 -5.7274260233920E-05 + 459 4.5800000000000E+00 1.9942248567383E-09 1.9428018135984E-07 8.9486303521853E-06 -7.6419225499146E-05 -1.9569240347976E-05 + 460 4.5900000000000E+00 4.3717208057623E-09 2.7994376323326E-07 8.1840673580973E-06 -7.6433283460352E-05 1.6472641528369E-05 + 461 4.6000000000000E+00 7.5676364201263E-09 3.5796694694396E-07 7.4211370823418E-06 -7.6095602764118E-05 5.0765134416708E-05 + 462 4.6100000000000E+00 1.1505708049209E-08 4.2838335015571E-07 6.6632681277896E-06 -7.5424058620275E-05 8.3233902660566E-05 + 463 4.6200000000000E+00 1.6110175081493E-08 4.9125997474955E-07 5.9137068712924E-06 -7.4437211424114E-05 1.1381627577180E-04 + 464 4.6300000000000E+00 2.1306107077168E-08 5.4669534538265E-07 5.1755111172161E-06 -7.3154190882291E-05 1.4246096260465E-04 + 465 4.6400000000000E+00 2.7019708814339E-08 5.9481759956612E-07 4.4515449847979E-06 -7.1594583965527E-05 1.6912773192761E-04 + 466 4.6500000000000E+00 3.3178604922428E-08 6.3578253556330E-07 3.7444749287811E-06 -6.9778326486717E-05 1.9378706246147E-04 + 467 4.6600000000000E+00 3.9712109655573E-08 6.6977160817762E-07 3.0567667054277E-06 -6.7725597035258E-05 2.1641976403641E-04 + 468 4.6700000000000E+00 4.6551471184676E-08 6.9698992063487E-07 2.3906835039337E-06 -6.5456716271787E-05 2.3701657502116E-04 + 469 4.6800000000000E+00 5.3630097397611E-08 7.1766419598716E-07 1.7482850258791E-06 -6.2992049906944E-05 2.5557773700022E-04 + 470 4.6900000000000E+00 6.0883764869187E-08 7.3204072677488E-07 1.1314274470408E-06 -6.0351915018597E-05 2.7211254782854E-04 + 471 4.7000000000000E+00 6.8250801383186E-08 7.4038335988279E-07 5.4176440044503E-07 -5.7556492689877E-05 2.8663890117690E-04 + 472 4.7100000000000E+00 7.5672252235760E-08 7.4297147431817E-07 -1.9251254859374E-08 -5.4625744157712E-05 2.9918280921620E-04 + 473 4.7200000000000E+00 8.3092027022649E-08 7.4009797661328E-07 -5.5036485677579E-07 -5.1579331596471E-05 3.0977791273319E-04 + 474 4.7300000000000E+00 9.0457022848343E-08 7.3206735024885E-07 -1.0505165533098E-06 -4.8436545044639E-05 3.1846498548614E-04 + 475 4.7400000000000E+00 9.7717231637446E-08 7.1919371790835E-07 -1.5188372409627E-06 -4.5216233170146E-05 3.2529142785224E-04 + 476 4.7500000000000E+00 1.0482582748457E-07 7.0179895416299E-07 -1.9546438320929E-06 -4.1936739408241E-05 3.3031075688699E-04 + 477 4.7600000000000E+00 1.1173923350954E-07 6.8021086446046E-07 -2.3574339032218E-06 -3.8615843893113E-05 3.3358209680546E-04 + 478 4.7700000000000E+00 1.1841717352625E-07 6.5476139429353E-07 -2.7268797842731E-06 -3.5270709426163E-05 3.3516966451120E-04 + 479 4.7800000000000E+00 1.2482270455013E-07 6.2578491683052E-07 -3.0628221439306E-06 -3.1917833223943E-05 3.3514226019674E-04 + 480 4.7900000000000E+00 1.3092223195801E-07 5.9361659334788E-07 -3.3652631234509E-06 -2.8573003978479E-05 3.3357276309073E-04 + 481 4.8000000000000E+00 1.3668551055275E-07 5.5859077841961E-07 -3.6343590303101E-06 -2.5251263021004E-05 3.3053762751548E-04 + 482 4.8100000000000E+00 1.4208562835386E-07 5.2103952552757E-07 -3.8704127127953E-06 -2.1966871345353E-05 3.2611639192858E-04 + 483 4.8200000000000E+00 1.4709897604681E-07 4.8129116759940E-07 -4.0738656251878E-06 -1.8733281395016E-05 3.2039119654577E-04 + 484 4.8300000000000E+00 1.5170520377590E-07 4.3966895386620E-07 -4.2452895724320E-06 -1.5563112890872E-05 3.1344630598345E-04 + 485 4.8400000000000E+00 1.5588716341378E-07 3.9648980230338E-07 -4.3853783258655E-06 -1.2468134297621E-05 3.0536765166812E-04 + 486 4.8500000000000E+00 1.5963083923770E-07 3.5206312602957E-07 -4.4949390471172E-06 -9.4592484849619E-06 2.9624238520671E-04 + 487 4.8600000000000E+00 1.6292526768042E-07 3.0668972438520E-07 -4.5748835087134E-06 -6.5464822438310E-06 2.8615844083032E-04 + 488 4.8700000000000E+00 1.6576244591779E-07 2.6066079814381E-07 -4.6262193716213E-06 -3.7389809694973E-06 2.7520412312946E-04 + 489 4.8800000000000E+00 1.6813723128167E-07 2.1425703349766E-07 -4.6500413558341E-06 -1.0450069375890E-06 2.6346770668020E-04 + 490 4.8900000000000E+00 1.7004723174724E-07 1.6774776121838E-07 -4.6475223455306E-06 1.5280587521760E-06 2.5103704959348E-04 + 491 4.9000000000000E+00 1.7149268891152E-07 1.2139023452206E-07 -4.6199046866681E-06 3.9737098925578E-06 2.3799923434086E-04 + 492 4.9100000000000E+00 1.7247635382994E-07 7.5428975130048E-08 -4.5684914669578E-06 6.2863057257823E-06 2.2444022229723E-04 + 493 4.9200000000000E+00 1.7300335634681E-07 3.0095198495443E-08 -4.4946378564538E-06 8.4610582356847E-06 2.1044452564435E-04 + 494 4.9300000000000E+00 1.7308107026511E-07 -1.4393652034629E-08 -4.3997427439426E-06 1.0494015967472E-05 1.9609490707063E-04 + 495 4.9400000000000E+00 1.7271897335531E-07 -5.7834304246042E-08 -4.2852404390245E-06 1.2382045129052E-05 1.8147209473173E-04 + 496 4.9500000000000E+00 1.7192850337753E-07 -1.0003797806107E-07 -4.1525925418980E-06 1.4122807959438E-05 1.6665451668356E-04 + 497 4.9600000000000E+00 1.7072291293379E-07 -1.4083060927735E-07 -4.0032801889176E-06 1.5714738470159E-05 1.5171806279222E-04 + 498 4.9700000000000E+00 1.6911712106499E-07 -1.8005300994077E-07 -3.8387964344521E-06 1.7157015939988E-05 1.3673586279133E-04 + 499 4.9800000000000E+00 1.6712756329205E-07 -2.1756095569995E-07 -3.6606388863879E-06 1.8449536276445E-05 1.2177808477370E-04 + 500 4.9900000000000E+00 1.6477204311371E-07 -2.5322518892139E-07 -3.4703027760553E-06 1.9592881561070E-05 1.0691176014969E-04 + 501 5.0000000000000E+00 1.6206958202970E-07 -2.8693136364639E-07 -3.2692742215656E-06 2.0588287834424E-05 9.2200624992179E-05 + 502 5.0100000000000E+00 1.5904027019841E-07 -3.1857992552503E-07 -3.0590238070674E-06 2.1437611369304E-05 7.7704981698271E-05 + 503 5.0200000000000E+00 1.5570512082262E-07 -3.4808592142746E-07 -2.8410006360944E-06 2.2143293895147E-05 6.3481585305332E-05 + 504 5.0300000000000E+00 1.5208592467143E-07 -3.7537875752923E-07 -2.6166266215574E-06 2.2708326547619E-05 4.9583546651532E-05 + 505 5.0400000000000E+00 1.4820510707008E-07 -4.0040190236728E-07 -2.3872911296530E-06 2.3136212906766E-05 3.6060255842211E-05 + 506 5.0500000000000E+00 1.4408559054915E-07 -4.2311253407164E-07 -2.1543461205187E-06 2.3430931706107E-05 2.2957329420544E-05 + 507 5.0600000000000E+00 1.3975065903486E-07 -4.4348114376265E-07 -1.9191015549611E-06 2.3596898736770E-05 1.0316562866375E-05 + 508 5.0700000000000E+00 1.3522382590740E-07 -4.6149109488143E-07 -1.6828211700271E-06 2.3638928382395E-05 -1.8241184517063E-06 + 509 5.0800000000000E+00 1.3052870932308E-07 -4.7713814157169E-07 -1.4467187583796E-06 2.3562195509694E-05 -1.3430658477840E-05 + 510 5.0900000000000E+00 1.2568891025068E-07 -4.9042991160895E-07 -1.2119547298912E-06 2.3372196964641E-05 -2.4472807987984E-05 + 511 5.1000000000000E+00 1.2072789530947E-07 -5.0138535620232E-07 -9.7963303675111E-07 2.3074713079155E-05 -3.4923770963793E-05 + 512 5.1100000000000E+00 1.1566888815403E-07 -5.1003417395441E-07 -7.5079859467515E-07 2.2675770080200E-05 -4.4760486322959E-05 + 513 5.1200000000000E+00 1.1053476449897E-07 -5.1641620808566E-07 -5.2643499009253E-07 2.2181602754026E-05 -5.3963589399336E-05 + 514 5.1300000000000E+00 1.0534795242303E-07 -5.2058082056512E-07 -3.0746252941532E-07 2.1598620367368E-05 -6.2519932845525E-05 + 515 5.1400000000000E+00 1.0013034217504E-07 -5.2258625559693E-07 -9.4736762266833E-08 2.0933369356196E-05 -7.0418905755270E-05 + 516 5.1500000000000E+00 9.4903200292840E-08 -5.2249898509828E-07 1.1095271674995E-07 2.0192503426535E-05 -7.7653710465784E-05 + 517 5.1600000000000E+00 8.9687089074662E-08 -5.2039303950519E-07 3.0888315660940E-07 1.9382702829006E-05 -8.4211136786075E-05 + 518 5.1700000000000E+00 8.4501796161126E-08 -5.1634934303960E-07 4.9839910739860E-07 1.8510698878800E-05 -9.0086187656359E-05 + 519 5.1800000000000E+00 7.9366268853558E-08 -5.1045503941860E-07 6.7891267465125E-07 1.7583152077293E-05 -9.5288495542508E-05 + 520 5.1900000000000E+00 7.4298553540561E-08 -5.0280280922821E-07 8.4990312509839E-07 1.6607022144777E-05 -9.9807269760031E-05 + 521 5.2000000000000E+00 6.9315745489854E-08 -4.9349020663139E-07 1.0109167972506E-06 1.5589047639492E-05 -1.0365624229057E-04 + 522 5.2100000000000E+00 6.4433943433438E-08 -4.8261899366981E-07 1.1615647837340E-06 1.4536101750107E-05 -1.0668021014405E-04 + 523 5.2200000000000E+00 5.9668209130859E-08 -4.7029447223966E-07 1.3015278698610E-06 1.3453892152803E-05 -1.0925285511019E-04 + 524 5.2300000000000E+00 5.5032536745816E-08 -4.5662484721742E-07 1.4305487981907E-06 1.2348315495650E-05 -1.1149910165614E-04 + 525 5.2400000000000E+00 5.0539827013660E-08 -4.4172059378903E-07 1.5484427978174E-06 1.1226767975738E-05 -1.1430732472086E-04 + 526 5.2500000000000E+00 4.6201866436911E-08 -4.2569382994574E-07 1.6550546441255E-06 1.0093297680912E-05 -1.1586649184300E-04 + 527 5.2600000000000E+00 4.2029314797304E-08 -4.0865772500204E-07 1.7502968651695E-06 8.9534961118780E-06 -1.1501695118054E-04 + 528 5.2700000000000E+00 3.8031697744106E-08 -3.9072579154267E-07 1.8341284850172E-06 7.7992309611824E-06 -1.0900995683392E-04 + 529 5.2800000000000E+00 3.4217404082395E-08 -3.7201175252824E-07 1.9066325567192E-06 6.6602348689109E-06 -1.0248491835833E-04 + 530 5.2900000000000E+00 3.0593689796362E-08 -3.5262868512932E-07 1.9679536930143E-06 5.5640308220428E-06 -1.0089316733208E-04 + 531 5.3000000000000E+00 2.7166687139602E-08 -3.3268922850738E-07 2.0181219384375E-06 4.5726069097233E-06 -1.1021805442650E-04 + 532 5.3100000000000E+00 2.3941417953709E-08 -3.1230257078419E-07 2.0574365285453E-06 3.6121038959968E-06 -1.2634874981982E-04 + 533 5.3200000000000E+00 2.0921812201779E-08 -2.9157487935963E-07 2.0863171113048E-06 2.5291037122300E-06 -1.3758527917053E-04 + 534 5.3300000000000E+00 1.8110731191971E-08 -2.7061008710179E-07 2.1058388218173E-06 1.1788244423796E-06 -1.3497853009327E-04 + 535 5.3400000000000E+00 1.5509994442313E-08 -2.4951248494997E-07 2.1158373087327E-06 -3.8431072736680E-07 -1.1306336162260E-04 + 536 5.3500000000000E+00 1.3120410472121E-08 -2.2838988177477E-07 2.1128716451737E-06 -1.6754946240811E-06 -7.3307074876541E-05 + 537 5.3600000000000E+00 1.0941874891472E-08 -2.0733511564415E-07 2.0950001869168E-06 -2.3705987896701E-06 -2.0350033591651E-05 + 538 5.3700000000000E+00 8.9734583313283E-09 -1.8641995869890E-07 2.0599070667153E-06 -2.2313144538584E-06 3.9644405221822E-05 + 539 5.3800000000000E+00 7.2126244210379E-09 -1.6579380067613E-07 2.0248756086060E-06 -1.7132140881949E-06 6.0272539240771E-05 + 540 5.3900000000000E+00 5.6564366918718E-09 -1.4553950935344E-07 1.9983783174265E-06 -1.2859211183696E-06 1.4941652145019E-05 + 541 5.4000000000000E+00 4.3015605973097E-09 -1.2592464027824E-07 1.9937667421163E-06 -1.2732367372749E-06 -1.3379355671290E-04 + 542 5.4100000000000E+00 3.1437463730403E-09 -1.0655775170044E-07 1.9856189003378E-06 -2.7013231159141E-06 -3.2667057733097E-04 + 543 5.4200000000000E+00 2.1783068178851E-09 -8.7318444614341E-08 1.9518788514054E-06 -6.1438858301921E-06 -5.1139268940989E-04 + 544 5.4300000000000E+00 1.3949513724961E-09 -6.7948180474695E-08 1.8697152868545E-06 -1.2329207577603E-05 -6.2811080105596E-04 + 545 5.4400000000000E+00 7.9315141160048E-10 -4.9319942641602E-08 1.7220815578159E-06 -1.9878033813438E-05 -6.3906672668722E-04 + 546 5.4500000000000E+00 3.6884136016365E-10 -3.2551861409292E-08 1.5013104900347E-06 -2.6893563608503E-05 -5.2608692268020E-04 + 547 5.4600000000000E+00 1.1663926729099E-10 -1.8755959564449E-08 1.2029117031998E-06 -3.1405961147770E-05 -2.7717709114935E-04 + 548 5.4700000000000E+00 7.3220254443294E-12 -8.5481751853887E-09 8.5244932903759E-07 -3.2312837703632E-05 6.5932038219893E-05 + 549 5.4800000000000E+00 -1.4506905674577E-11 -1.8327381617769E-09 5.0673807352928E-07 -2.9781867632440E-05 4.0663620619005E-04 + 550 5.4900000000000E+00 1.1065059939086E-12 1.6293767220058E-09 2.1690987515593E-07 -2.4172365237800E-05 6.5775490910960E-04 + 551 5.5000000000000E+00 7.1957896452494E-12 2.3518542870603E-09 2.9441340774737E-08 -1.6285413000202E-05 7.4067484079938E-04 + 552 5.5100000000000E+00 7.4293793985358E-12 1.5030020061227E-09 -7.2212124956044E-08 -8.0196718629374E-06 6.9033843815550E-04 + 553 5.5200000000000E+00 8.6533695138881E-13 1.1073230934656E-10 -1.0123463780415E-07 -9.7319558313507E-07 5.3589608624898E-04 + 554 5.5300000000000E+00 2.9094155402658E-13 -5.3409833506878E-10 -8.4400018129776E-08 2.8385266121138E-06 3.2828187073061E-04 + 555 5.5400000000000E+00 1.5483874123784E-13 -6.0859023376677E-10 -4.2244187823544E-08 4.0753078363853E-06 1.1388939286389E-04 + 556 5.5500000000000E+00 2.7783393297853E-15 -2.8916942923655E-10 3.1409753513902E-09 3.4327833373741E-06 -6.1834036281783E-05 + 557 5.5600000000000E+00 -3.2674499575917E-13 -3.7603529568553E-11 2.7811752151663E-08 2.0804163866073E-06 -1.5028577091524E-04 + 558 5.5700000000000E+00 -5.5459193516679E-13 3.2451173920012E-11 2.8363711654801E-08 6.8548792024475E-07 -1.5264319251038E-04 + 559 5.5800000000000E+00 -3.3881611106834E-13 3.2628912663700E-11 1.4969941699027E-08 -4.7451193984815E-07 -1.0263777543924E-04 + 560 5.5900000000000E+00 0.0000000000000E+00 3.3767728001276E-12 -1.5146449349685E-10 -1.0794043582871E-06 -3.7823763989778E-05 + 561 5.6000000000000E+00 0.0000000000000E+00 9.4717537816936E-12 -4.4143663816171E-09 -1.0080109000333E-06 4.2437295910045E-06 + 562 5.6100000000000E+00 0.0000000000000E+00 6.9662963351447E-12 -4.1210448793789E-09 -5.4052628710934E-07 2.9369782110673E-05 + 563 5.6200000000000E+00 0.0000000000000E+00 6.4376046665684E-13 -8.4454519955145E-10 4.3906453208343E-08 3.5769618267005E-05 + 564 5.6300000000000E+00 0.0000000000000E+00 -2.1551929639570E-12 4.4574152860536E-11 2.5561755488592E-07 2.9637142361316E-05 + 565 5.6400000000000E+00 0.0000000000000E+00 -2.4855988871580E-12 3.0269239343047E-10 2.4329370313615E-07 1.4933667124808E-05 + 566 5.6500000000000E+00 0.0000000000000E+00 -1.0001719040109E-12 1.9056769714665E-10 9.5252139955905E-08 -1.5924071087034E-06 + 567 5.6600000000000E+00 0.0000000000000E+00 1.4821343005824E-13 8.1242027002945E-11 -1.8517813829540E-08 -1.0717822194258E-05 + 568 5.6700000000000E+00 0.0000000000000E+00 2.7770226048885E-13 8.5577920031169E-11 -4.1863621084831E-08 -1.0419544859972E-05 + 569 5.6800000000000E+00 0.0000000000000E+00 1.8921645101118E-13 4.5526829078417E-11 -3.0421544755365E-08 -5.1597280225100E-06 + 570 5.6900000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -3.7215453959010E-12 -3.3183164470669E-09 1.0926862840118E-06 + 571 5.7000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -2.1005719960218E-11 7.1960930428364E-10 2.5512843889968E-06 + 572 5.7100000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -1.9594589014840E-11 2.1945084948266E-09 2.1582928443099E-06 + 573 5.7200000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -4.9817466165161E-12 1.0578117466502E-09 5.8187815913417E-07 + 574 5.7300000000000E+00 0.0000000000000E+00 0.0000000000000E+00 1.7465650850184E-12 7.5411678426017E-10 -2.1826975260581E-07 + 575 5.7400000000000E+00 0.0000000000000E+00 0.0000000000000E+00 2.5139549233218E-12 7.0412692791175E-10 -3.6224914214192E-07 + 576 5.7500000000000E+00 0.0000000000000E+00 0.0000000000000E+00 1.4190691964767E-12 3.1139892215040E-10 -2.2484137455386E-07 + 577 5.7600000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -4.1845701242275E-14 -8.4479338359746E-11 -2.0837694360313E-08 + 578 5.7700000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -1.3088478506061E-13 -1.9364319184594E-10 7.8288905340933E-09 + 579 5.7800000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -1.1480437022639E-13 -1.5562081533134E-10 1.6871756921309E-08 + 580 5.7900000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -1.9141196533226E-14 -2.4564506180686E-11 7.1371701670775E-09 + 581 5.8000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 1.9250975743002E-11 7.0100500150980E-09 + 582 5.8100000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 2.4572052754407E-11 6.0357710457226E-09 + 583 5.8200000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 1.2523814562574E-11 2.3664629010087E-09 + 584 5.8300000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -6.8751033536732E-13 -9.3582002228989E-10 + 585 5.8400000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -1.7765994132252E-12 -1.7538817581140E-09 + 586 5.8500000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -1.4821184587610E-12 -1.3324356477270E-09 + 587 5.8600000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -2.0443503404030E-13 -1.6381191710057E-10 + 588 5.8700000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 5.0335789862651E-14 1.9424153136281E-10 + 589 5.8800000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 6.5265402948415E-14 2.3622022618044E-10 + 590 5.8900000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 3.4364634209576E-14 1.1985136279837E-10 + 591 5.9000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -7.8061296565361E-12 + 592 5.9100000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -2.0675473604723E-11 + 593 5.9200000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -1.7632119695098E-11 + 594 5.9300000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -3.2663318280309E-12 + 595 5.9400000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 8.3868060024559E-13 + 596 5.9500000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 1.1491600165116E-12 + 597 5.9600000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 6.6541701479568E-13 + 598 5.9700000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -8.1227092968016E-15 + 599 5.9800000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -2.9313981203294E-14 + 600 5.9900000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -2.8026838005393E-14 + 1 0.0000000000000E+00 8.6492087511576E-03 7.5898950798268E+01 1.8182964717041E+04 + 2 1.0000000000000E-02 8.6685331430122E-03 5.7548082370848E+01 1.3844112022512E+04 + 3 2.0000000000000E-02 8.7265246887720E-03 4.3586713328548E+01 1.0610597434208E+04 + 4 3.0000000000000E-02 8.8232384369704E-03 3.2839757225619E+01 8.1612268195679E+03 + 5 4.0000000000000E-02 8.9587658769047E-03 2.4550591844940E+01 6.2914344955091E+03 + 6 5.0000000000000E-02 9.1332345557351E-03 1.8181318747892E+01 4.8599856052453E+03 + 7 6.0000000000000E-02 9.3468075437353E-03 1.3318088324809E+01 3.7624359065834E+03 + 8 7.0000000000000E-02 9.5996827507556E-03 9.6360345233155E+00 2.9200893248911E+03 + 9 8.0000000000000E-02 9.8920920969573E-03 6.8783634318632E+00 2.2731936239226E+03 + 10 9.0000000000000E-02 1.0224300541455E-02 4.8415521791725E+00 1.7761919148744E+03 + 11 1.0000000000000E-01 1.0596604973079E-02 3.3641775581878E+00 1.3942558689869E+03 + 12 1.1000000000000E-01 1.1009332968024E-02 2.3182557500211E+00 1.1007057721649E+03 + 13 1.2000000000000E-01 1.1462841419657E-02 1.6024416906498E+00 8.7507203208413E+02 + 14 1.3000000000000E-01 1.1957515046225E-02 1.1366493180986E+00 7.0163026657095E+02 + 15 1.4000000000000E-01 1.2493764782630E-02 8.5777485969639E-01 5.6828980011358E+02 + 16 1.5000000000000E-01 1.3072026062808E-02 7.1628473524584E-01 4.6574760562645E+02 + 17 1.6000000000000E-01 1.3692756999557E-02 6.7348603737343E-01 3.8684253830092E+02 + 18 1.7000000000000E-01 1.4356436468958E-02 6.9933901406702E-01 3.2606125463045E+02 + 19 1.8000000000000E-01 1.5063562106716E-02 7.7070182241027E-01 2.7915936587647E+02 + 20 1.9000000000000E-01 1.5814648223932E-02 8.6992083583428E-01 2.4287037940507E+02 + 21 2.0000000000000E-01 1.6610223649912E-02 9.8369718922413E-01 2.1468170287545E+02 + 22 2.1000000000000E-01 1.7450829509682E-02 1.1021740368940E+00 1.9266204058085E+02 + 23 2.2000000000000E-01 1.8337016943899E-02 1.2182007197101E+00 1.7532831560770E+02 + 24 2.3000000000000E-01 1.9269344778762E-02 1.3267401671993E+00 1.6154308502927E+02 + 25 2.4000000000000E-01 2.0248377153498E-02 1.4243938149977E+00 1.5043550162417E+02 + 26 2.5000000000000E-01 2.1274681112826E-02 1.5090235409282E+00 1.4134042574400E+02 + 27 2.6000000000000E-01 2.2348824171650E-02 1.5794530552868E+00 1.3375147982320E+02 + 28 2.7000000000000E-01 2.3471371859025E-02 1.6352330425239E+00 1.2728477940860E+02 + 29 2.8000000000000E-01 2.4642885248216E-02 1.6764563128715E+00 1.2165083517203E+02 + 30 2.9000000000000E-01 2.5863918479405E-02 1.7036117651392E+00 1.1663273414796E+02 + 31 3.0000000000000E-01 2.7135016281310E-02 1.7174687334530E+00 1.1206918444468E+02 + 32 3.1000000000000E-01 2.8456711497715E-02 1.7189856176794E+00 1.0784135433519E+02 + 33 3.2000000000000E-01 2.9829522624566E-02 1.7092382559428E+00 1.0386268061360E+02 + 34 3.3000000000000E-01 3.1253951363016E-02 1.6893644320109E+00 1.0007099773270E+02 + 35 3.4000000000000E-01 3.2730480193438E-02 1.6605215144285E+00 9.6422475144848E+01 + 36 3.5000000000000E-01 3.4259569975168E-02 1.6238546966536E+00 9.2886959127906E+01 + 37 3.6000000000000E-01 3.5841657576397E-02 1.5804737229338E+00 8.9444403132058E+01 + 38 3.7000000000000E-01 3.7477153538350E-02 1.5314363547450E+00 8.6082140650899E+01 + 39 3.8000000000000E-01 3.9166439777625E-02 1.4777371531793E+00 8.2792809666863E+01 + 40 3.9000000000000E-01 4.0909867330300E-02 1.4203004222736E+00 7.9572780611711E+01 + 41 4.0000000000000E-01 4.2707754141165E-02 1.3599763805148E+00 7.6420973029725E+01 + 42 4.1000000000000E-01 4.4560382901260E-02 1.2975398090408E+00 7.3337971859465E+01 + 43 4.2000000000000E-01 4.6467998936689E-02 1.2336905723784E+00 7.0325374169284E+01 + 44 4.3000000000000E-01 4.8430808151525E-02 1.1690555272853E+00 6.7385312627638E+01 + 45 4.4000000000000E-01 5.0448975027512E-02 1.1041914327081E+00 6.4520113988549E+01 + 46 4.5000000000000E-01 5.2522620683159E-02 1.0395885532884E+00 6.1732060210401E+01 + 47 4.6000000000000E-01 5.4651820994746E-02 9.7567471361306E-01 5.9023227102674E+01 + 48 4.7000000000000E-01 5.6836604781750E-02 9.1281961318296E-01 5.6395381070225E+01 + 49 4.8000000000000E-01 5.9076952059157E-02 8.5133925500690E-01 5.3849918952442E+01 + 50 4.9000000000000E-01 6.1372792359156E-02 7.9150037554519E-01 5.1387839408900E+01 + 51 5.0000000000000E-01 6.3724003124753E-02 7.3352479185273E-01 4.9009736996539E+01 + 52 5.1000000000000E-01 6.6130408177894E-02 6.7759360437747E-01 4.6715812181533E+01 + 53 5.2000000000000E-01 6.8591776264764E-02 6.2385121192990E-01 4.4505892161115E+01 + 54 5.3000000000000E-01 7.1107819681032E-02 5.7240910966399E-01 4.2379458637858E+01 + 55 5.4000000000000E-01 7.3678192979908E-02 5.2334945217457E-01 4.0335679670512E+01 + 56 5.5000000000000E-01 7.6302491765990E-02 4.7672837258211E-01 3.8373443483562E+01 + 57 5.6000000000000E-01 7.8980251578006E-02 4.3257905521061E-01 3.6491392701015E+01 + 58 5.7000000000000E-01 8.1710946863656E-02 3.9091456455448E-01 3.4687957916735E+01 + 59 5.8000000000000E-01 8.4493990049887E-02 3.5173043699648E-01 3.2961389853995E+01 + 60 5.9000000000000E-01 8.7328730712023E-02 3.1500704444450E-01 3.1309789624407E+01 + 61 6.0000000000000E-01 9.0214454845264E-02 2.8071174091872E-01 2.9731136789464E+01 + 62 6.1000000000000E-01 9.3150384242152E-02 2.4880080431823E-01 2.8223315071130E+01 + 63 6.2000000000000E-01 9.6135675979635E-02 2.1922118627575E-01 2.6784135662581E+01 + 64 6.3000000000000E-01 9.9169422019389E-02 1.9191208328604E-01 2.5411358165286E+01 + 65 6.4000000000000E-01 1.0225064892509E-01 1.6680634226584E-01 2.4102709230998E+01 + 66 6.5000000000000E-01 1.0537831770022E-01 1.4383171344696E-01 2.2855899022410E+01 + 67 6.6000000000000E-01 1.0855132375004E-01 1.2291196308122E-01 2.1668635628383E+01 + 68 6.7000000000000E-01 1.1176849697108E-01 1.0396785789639E-01 2.0538637582135E+01 + 69 6.8000000000000E-01 1.1502860197160E-01 8.6918032624176E-02 1.9463644636048E+01 + 70 6.9000000000000E-01 1.1833033842607E-01 7.1679751256327E-02 1.8441426946850E+01 + 71 7.0000000000000E-01 1.2167234156654E-01 5.8169571995292E-02 1.7469792821346E+01 + 72 7.1000000000000E-01 1.2505318281373E-01 4.6303925171861E-02 1.6546595166693E+01 + 73 7.2000000000000E-01 1.2847137054994E-01 3.5999612715368E-02 1.5669736781484E+01 + 74 7.3000000000000E-01 1.3192535103596E-01 2.7174237094128E-02 1.4837174615052E+01 + 75 7.4000000000000E-01 1.3541350947350E-01 1.9746567001255E-02 1.4046923113154E+01 + 76 7.5000000000000E-01 1.3893417121438E-01 1.3636846449018E-02 1.3297056758700E+01 + 77 7.6000000000000E-01 1.4248560311708E-01 8.7670533567250E-03 1.2585711906897E+01 + 78 7.7000000000000E-01 1.4606601505105E-01 5.0611131745418E-03 1.1911088005111E+01 + 79 7.8000000000000E-01 1.4967356154832E-01 2.4450725792234E-03 1.1271448279079E+01 + 80 7.9000000000000E-01 1.5330634360156E-01 8.4723780763307E-04 1.0665119958934E+01 + 81 8.0000000000000E-01 1.5696241060725E-01 1.9828175920176E-04 1.0090494111331E+01 + 82 8.1000000000000E-01 1.6063976245176E-01 4.3132359808715E-04 9.5460251361205E+00 + 83 8.2000000000000E-01 1.6433635173780E-01 1.4819842182580E-03 9.0302299802279E+00 + 84 8.3000000000000E-01 1.6805008614782E-01 3.2884205983285E-03 8.5416871151734E+00 + 85 8.4000000000000E-01 1.7177883094043E-01 5.7913417659188E-03 8.0790353193568E+00 + 86 8.5000000000000E-01 1.7552041157535E-01 8.9340088117211E-03 7.6409723012677E+00 + 87 8.6000000000000E-01 1.7927261646155E-01 1.2662221139403E-02 7.2262531953980E+00 + 88 8.7000000000000E-01 1.8303319982268E-01 1.6924290907114E-02 6.8336889586412E+00 + 89 8.8000000000000E-01 1.8679988467342E-01 2.1671007407768E-02 6.4621446913872E+00 + 90 8.9000000000000E-01 1.9057036589964E-01 2.6855592946811E-02 6.1105379043249E+00 + 91 9.0000000000000E-01 1.9434231343452E-01 3.2433651605955E-02 5.7778367491090E+00 + 92 9.1000000000000E-01 1.9811337552261E-01 3.8363112127921E-02 5.4630582285084E+00 + 93 9.2000000000000E-01 2.0188118206302E-01 4.4604166019045E-02 5.1652663994001E+00 + 94 9.3000000000000E-01 2.0564334802239E-01 5.1119201842062E-02 4.8835705799775E+00 + 95 9.4000000000000E-01 2.0939747690813E-01 5.7872736559509E-02 4.6171235707807E+00 + 96 9.5000000000000E-01 2.1314116429165E-01 6.4831344687400E-02 4.3651198976060E+00 + 97 9.6000000000000E-01 2.1687200137139E-01 7.1963585928340E-02 4.1267940829897E+00 + 98 9.7000000000000E-01 2.2058757856462E-01 7.9239931871725E-02 3.9014189517697E+00 + 99 9.8000000000000E-01 2.2428548911738E-01 8.6632692275554E-02 3.6883039751864E+00 + 100 9.9000000000000E-01 2.2796333272100E-01 9.4115941378420E-02 3.4867936570778E+00 + 101 1.0000000000000E+00 2.3161871912433E-01 1.0166544463115E-01 3.2962659649382E+00 + 102 1.0100000000000E+00 2.3524927172995E-01 1.0925858618419E-01 3.1161308079278E+00 + 103 1.0200000000000E+00 2.3885263116330E-01 1.1687429741915E-01 2.9458285633342E+00 + 104 1.0300000000000E+00 2.4242645880322E-01 1.2449298676954E-01 2.7848286524845E+00 + 105 1.0400000000000E+00 2.4596844026285E-01 1.3209647103770E-01 2.6326281666718E+00 + 106 1.0500000000000E+00 2.4947628880991E-01 1.3966790837952E-01 2.4887505432976E+00 + 107 1.0600000000000E+00 2.5294774871555E-01 1.4719173309815E-01 2.3527442921161E+00 + 108 1.0700000000000E+00 2.5638059852141E-01 1.5465359235981E-01 2.2241817712071E+00 + 109 1.0800000000000E+00 2.5977265421485E-01 1.6204028492001E-01 2.1026580120808E+00 + 110 1.0900000000000E+00 2.6312177230268E-01 1.6933970192670E-01 1.9877895931406E+00 + 111 1.1000000000000E+00 2.6642585277430E-01 1.7654076984702E-01 1.8792135605717E+00 + 112 1.1100000000000E+00 2.6968284194564E-01 1.8363339554699E-01 1.7765863956070E+00 + 113 1.1200000000000E+00 2.7289073517586E-01 1.9060841353847E-01 1.6795830270181E+00 + 114 1.1300000000000E+00 2.7604757944942E-01 1.9745753539344E-01 1.5878958876029E+00 + 115 1.1400000000000E+00 2.7915147581686E-01 2.0417330131444E-01 1.5012340133797E+00 + 116 1.1500000000000E+00 2.8220058168814E-01 2.1074903383852E-01 1.4193221841530E+00 + 117 1.1600000000000E+00 2.8519311297343E-01 2.1717879364292E-01 1.3419001040841E+00 + 118 1.1700000000000E+00 2.8812734606658E-01 2.2345733741168E-01 1.2687216208781E+00 + 119 1.1800000000000E+00 2.9100161966782E-01 2.2958007771432E-01 1.1995539821900E+00 + 120 1.1900000000000E+00 2.9381433644242E-01 2.3554304483998E-01 1.1341771278493E+00 + 121 1.2000000000000E+00 2.9656396451341E-01 2.4134285052305E-01 1.0723830165083E+00 + 122 1.2100000000000E+00 2.9924903878685E-01 2.4697665348876E-01 1.0139749853329E+00 + 123 1.2200000000000E+00 3.0186816210922E-01 2.5244212673998E-01 9.5876714137103E-01 + 124 1.2300000000000E+00 3.0442000625707E-01 2.5773742649877E-01 9.0658378325825E-01 + 125 1.2400000000000E+00 3.0690331276010E-01 2.6286116270858E-01 8.5725885194928E-01 + 126 1.2500000000000E+00 3.0931689355936E-01 2.6781237099546E-01 8.1063540919539E-01 + 127 1.2600000000000E+00 3.1165963150326E-01 2.7259048597886E-01 7.6656514252476E-01 + 128 1.2700000000000E+00 3.1393048068453E-01 2.7719531581594E-01 7.2490789552332E-01 + 129 1.2800000000000E+00 3.1612846662214E-01 2.8162701785681E-01 6.8553122225633E-01 + 130 1.2900000000000E+00 3.1825268629280E-01 2.8588607528374E-01 6.4830996471684E-01 + 131 1.3000000000000E+00 3.2030230801726E-01 2.8997327460480E-01 6.1312585223548E-01 + 132 1.3100000000000E+00 3.2227657120708E-01 2.9388968387245E-01 5.7986712183515E-01 + 133 1.3200000000000E+00 3.2417478597828E-01 2.9763663150203E-01 5.4842815856452E-01 + 134 1.3300000000000E+00 3.2599633263849E-01 3.0121568557280E-01 5.1870915489450E-01 + 135 1.3400000000000E+00 3.2774066105485E-01 3.0462863350783E-01 4.9061578831091E-01 + 136 1.3500000000000E+00 3.2940728991004E-01 3.0787746204769E-01 4.6405891628342E-01 + 137 1.3600000000000E+00 3.3099580585438E-01 3.1096433745675E-01 4.3895428783485E-01 + 138 1.3700000000000E+00 3.3250586256185E-01 3.1389158593064E-01 4.1522227097430E-01 + 139 1.3800000000000E+00 3.3393717969833E-01 3.1666167420689E-01 3.9278759529188E-01 + 140 1.3900000000000E+00 3.3528954181041E-01 3.1927719041805E-01 3.7157910904115E-01 + 141 1.4000000000000E+00 3.3656279714299E-01 3.2174082526403E-01 3.5152955005700E-01 + 142 1.4100000000000E+00 3.3775685639415E-01 3.2405535361818E-01 3.3257532987198E-01 + 143 1.4200000000000E+00 3.3887169141562E-01 3.2622361671402E-01 3.1465633040322E-01 + 144 1.4300000000000E+00 3.3990733386692E-01 3.2824850508652E-01 2.9771571258554E-01 + 145 1.4400000000000E+00 3.4086387383122E-01 3.3013294245884E-01 2.8169973632637E-01 + 146 1.4500000000000E+00 3.4174145840085E-01 3.3187987077105E-01 2.6655759115582E-01 + 147 1.4600000000000E+00 3.4254029023979E-01 3.3349223654028E-01 2.5224123694274E-01 + 148 1.4700000000000E+00 3.4326062613045E-01 3.3497297872060E-01 2.3870525404797E-01 + 149 1.4800000000000E+00 3.4390277551163E-01 3.3632501819793E-01 2.2590670228983E-01 + 150 1.4900000000000E+00 3.4446709901401E-01 3.3755124901015E-01 2.1380498810759E-01 + 151 1.5000000000000E+00 3.4495400699931E-01 3.3865453133112E-01 2.0236173932613E-01 + 152 1.5100000000000E+00 3.4536395810866E-01 3.3963768620013E-01 1.9154068695073E-01 + 153 1.5200000000000E+00 3.4569745782517E-01 3.4050349192251E-01 1.8130755345361E-01 + 154 1.5300000000000E+00 3.4595505705540E-01 3.4125468201446E-01 1.7162994705420E-01 + 155 1.5400000000000E+00 3.4613735073382E-01 3.4189394452130E-01 1.6247726153933E-01 + 156 1.5500000000000E+00 3.4624497645360E-01 3.4242392250444E-01 1.5382058121764E-01 + 157 1.5600000000000E+00 3.4627861312692E-01 3.4284721547158E-01 1.4563259065107E-01 + 158 1.5700000000000E+00 3.4623897967711E-01 3.4316638151647E-01 1.3788748885345E-01 + 159 1.5800000000000E+00 3.4612683376461E-01 3.4338393993892E-01 1.3056090768738E-01 + 160 1.5900000000000E+00 3.4594297054804E-01 3.4350237413116E-01 1.2362983424536E-01 + 161 1.6000000000000E+00 3.4568822148133E-01 3.4352413453990E-01 1.1707253699184E-01 + 162 1.6100000000000E+00 3.4536345314716E-01 3.4345164154329E-01 1.1086849553548E-01 + 163 1.6200000000000E+00 3.4496956612661E-01 3.4328728811562E-01 1.0499833386165E-01 + 164 1.6300000000000E+00 3.4450749390443E-01 3.4303344218400E-01 9.9443756900674E-02 + 165 1.6400000000000E+00 3.4397820180889E-01 3.4269244861533E-01 9.4187490311701E-02 + 166 1.6500000000000E+00 3.4338268598468E-01 3.4226663079957E-01 8.9213223366238E-02 + 167 1.6600000000000E+00 3.4272197239719E-01 3.4175829182042E-01 8.4505554819492E-02 + 168 1.6700000000000E+00 3.4199711586584E-01 3.4116971522471E-01 8.0049941658134E-02 + 169 1.6800000000000E+00 3.4120919912423E-01 3.4050316541689E-01 7.5832650612780E-02 + 170 1.6900000000000E+00 3.4035933190408E-01 3.3976088771597E-01 7.1840712322422E-02 + 171 1.7000000000000E+00 3.3944865004038E-01 3.3894510811885E-01 6.8061878037022E-02 + 172 1.7100000000000E+00 3.3847831459434E-01 3.3805803281712E-01 6.4484578743844E-02 + 173 1.7200000000000E+00 3.3744951099112E-01 3.3710184751499E-01 6.1097886603064E-02 + 174 1.7300000000000E+00 3.3636344816882E-01 3.3607871659427E-01 5.7891478578897E-02 + 175 1.7400000000000E+00 3.3522135773554E-01 3.3499078216898E-01 5.4855602153993E-02 + 176 1.7500000000000E+00 3.3402449313096E-01 3.3384016306818E-01 5.1981043017084E-02 + 177 1.7600000000000E+00 3.3277412878922E-01 3.3262895378089E-01 4.9259094616739E-02 + 178 1.7700000000000E+00 3.3147155929974E-01 3.3135922339175E-01 4.6681529477529E-02 + 179 1.7800000000000E+00 3.3011809856286E-01 3.3003301453190E-01 4.4240572178815E-02 + 180 1.7900000000000E+00 3.2871507893744E-01 3.2865234236423E-01 4.1928873900508E-02 + 181 1.8000000000000E+00 3.2726385037730E-01 3.2721919361862E-01 3.9739488444602E-02 + 182 1.8100000000000E+00 3.2576577955429E-01 3.2573552568871E-01 3.7665849645754E-02 + 183 1.8200000000000E+00 3.2422224896540E-01 3.2420326579859E-01 3.5701750088761E-02 + 184 1.8300000000000E+00 3.2263465602195E-01 3.2262431024507E-01 3.3841321055241E-02 + 185 1.8400000000000E+00 3.2100441212181E-01 3.2100052371865E-01 3.2079013626260E-02 + 186 1.8500000000000E+00 3.1933294170812E-01 3.1933373870482E-01 3.0409580871907E-02 + 187 1.8600000000000E+00 3.1762168130647E-01 3.1762575496524E-01 2.8828061062920E-02 + 188 1.8700000000000E+00 3.1587207852599E-01 3.1587833909753E-01 2.7329761843389E-02 + 189 1.8800000000000E+00 3.1408559102910E-01 3.1409322417139E-01 2.5910245307306E-02 + 190 1.8900000000000E+00 3.1226368548404E-01 3.1227210943794E-01 2.4565313925234E-02 + 191 1.9000000000000E+00 3.1040783648594E-01 3.1041666010880E-01 2.3290997270698E-02 + 192 1.9100000000000E+00 3.0851952543018E-01 3.0852850720111E-01 2.2083539499048E-02 + 193 1.9200000000000E+00 3.0660023944030E-01 3.0660924744446E-01 2.0939387534454E-02 + 194 1.9300000000000E+00 3.0465147007379E-01 3.0466044324562E-01 1.9855179923461E-02 + 195 1.9400000000000E+00 3.0267470801257E-01 3.0268362270695E-01 1.8827736316099E-02 + 196 1.9500000000000E+00 3.0067143153747E-01 3.0068027969450E-01 1.7854047537942E-02 + 197 1.9600000000000E+00 2.9864309427517E-01 2.9865187395181E-01 1.6931266218772E-02 + 198 1.9700000000000E+00 2.9659112090076E-01 2.9659983125569E-01 1.6056697945629E-02 + 199 1.9800000000000E+00 2.9451690392460E-01 2.9452554361037E-01 1.5227792909917E-02 + 200 1.9900000000000E+00 2.9242180152949E-01 2.9243036947658E-01 1.4442138020170E-02 + 201 2.0000000000000E+00 2.9030713851166E-01 2.9031563403231E-01 1.3697449453738E-02 + 202 2.0100000000000E+00 2.8817420715610E-01 2.8818262946231E-01 1.2991565622273E-02 + 203 2.0200000000000E+00 2.8602426686199E-01 2.8603261527345E-01 1.2322440527402E-02 + 204 2.0300000000000E+00 2.8385854473914E-01 2.8386681863331E-01 1.1688137484384E-02 + 205 2.0400000000000E+00 2.8167823591561E-01 2.8168643472961E-01 1.1086823192846E-02 + 206 2.0500000000000E+00 2.7948450391913E-01 2.7949262714808E-01 1.0516762134925E-02 + 207 2.0600000000000E+00 2.7727848107219E-01 2.7728652826692E-01 9.9763112823504E-03 + 208 2.0700000000000E+00 2.7506126890062E-01 2.7506923966567E-01 9.4639150949990E-03 + 209 2.0800000000000E+00 2.7283393855527E-01 2.7284183254690E-01 8.9781007945424E-03 + 210 2.0900000000000E+00 2.7059753124470E-01 2.7060534816893E-01 8.5174738977439E-03 + 211 2.1000000000000E+00 2.6835305867751E-01 2.6836079828826E-01 8.0807139947922E-03 + 212 2.1100000000000E+00 2.6610150351290E-01 2.6610916561015E-01 7.6665707590124E-03 + 213 2.1200000000000E+00 2.6384381981822E-01 2.6385140424620E-01 7.2738601749955E-03 + 214 2.1300000000000E+00 2.6158093353228E-01 2.6158844017775E-01 6.9014609729602E-03 + 215 2.1400000000000E+00 2.5931374293343E-01 2.5932117172396E-01 6.5483112578863E-03 + 216 2.1500000000000E+00 2.5704311911137E-01 2.5705047001371E-01 6.2134053225235E-03 + 217 2.1600000000000E+00 2.5476990644190E-01 2.5477717946035E-01 5.8957906341206E-03 + 218 2.1700000000000E+00 2.5249492306362E-01 2.5250211823848E-01 5.5945649852098E-03 + 219 2.1800000000000E+00 2.5021896135599E-01 2.5022607876204E-01 5.3088737993699E-03 + 220 2.1900000000000E+00 2.4794278841800E-01 2.4794982816303E-01 5.0379075833817E-03 + 221 2.2000000000000E+00 2.4566714654678E-01 2.4567410877014E-01 4.7808995176799E-03 + 222 2.2100000000000E+00 2.4339275371562E-01 2.4339963858684E-01 4.5371231774870E-03 + 223 2.2200000000000E+00 2.4112030405089E-01 2.4112711176832E-01 4.3058903774138E-03 + 224 2.2300000000000E+00 2.3885046830728E-01 2.3885719909678E-01 4.0865491327388E-03 + 225 2.2400000000000E+00 2.3658389434101E-01 2.3659054845471E-01 3.8784817309127E-03 + 226 2.2500000000000E+00 2.3432120758061E-01 2.3432778529561E-01 3.6811029072740E-03 + 227 2.2600000000000E+00 2.3206301149474E-01 2.3206951311198E-01 3.4938581192347E-03 + 228 2.2700000000000E+00 2.2980988805693E-01 2.2981631389999E-01 3.3162219135516E-03 + 229 2.2800000000000E+00 2.2756239820675E-01 2.2756874862074E-01 3.1476963815483E-03 + 230 2.2900000000000E+00 2.2532108230721E-01 2.2532735765770E-01 2.9878096975173E-03 + 231 2.3000000000000E+00 2.2308646059812E-01 2.2309266127006E-01 2.8361147357403E-03 + 232 2.3100000000000E+00 2.2085903364511E-01 2.2086516004182E-01 2.6921877618321E-03 + 233 2.3200000000000E+00 2.1863928278419E-01 2.1864533532638E-01 2.5556271943395E-03 + 234 2.3300000000000E+00 2.1642767056156E-01 2.1643364968637E-01 2.4260524327900E-03 + 235 2.3400000000000E+00 2.1422464116854E-01 2.1423054732864E-01 2.3031027485747E-03 + 236 2.3500000000000E+00 2.1203062087146E-01 2.1203645453413E-01 2.1864362352136E-03 + 237 2.3600000000000E+00 2.0984601843631E-01 2.0985178008258E-01 2.0757288148054E-03 + 238 2.3700000000000E+00 2.0767122554805E-01 2.0767691567190E-01 1.9706732976080E-03 + 239 2.3800000000000E+00 2.0550661722452E-01 2.0551223633207E-01 1.8709784918695E-03 + 240 2.3900000000000E+00 2.0335255222473E-01 2.0335810083342E-01 1.7763683611597E-03 + 241 2.4000000000000E+00 2.0120937345147E-01 2.0121485208937E-01 1.6865812266638E-03 + 242 2.4100000000000E+00 1.9907740834824E-01 1.9908281755331E-01 1.6013690120056E-03 + 243 2.4200000000000E+00 1.9695696929032E-01 1.9696230960970E-01 1.5204965282645E-03 + 244 2.4300000000000E+00 1.9484835396996E-01 1.9485362595933E-01 1.4437407970509E-03 + 245 2.4400000000000E+00 1.9275184577566E-01 1.9275704999855E-01 1.3708904095870E-03 + 246 2.4500000000000E+00 1.9066771416544E-01 1.9067285119265E-01 1.3017449198285E-03 + 247 2.4600000000000E+00 1.8859621503411E-01 1.8860128544311E-01 1.2361142698054E-03 + 248 2.4700000000000E+00 1.8653759107451E-01 1.8654259544884E-01 1.1738182454607E-03 + 249 2.4800000000000E+00 1.8449207213266E-01 1.8449701106139E-01 1.1146859613332E-03 + 250 2.4900000000000E+00 1.8245987555686E-01 1.8246474963406E-01 1.0585553725257E-03 + 251 2.5000000000000E+00 1.8044120654067E-01 1.8044601636489E-01 1.0052728125221E-03 + 252 2.5100000000000E+00 1.7843625845984E-01 1.7844100463363E-01 9.5469255544837E-04 + 253 2.5200000000000E+00 1.7644521320313E-01 1.7644989633256E-01 9.0667640145835E-04 + 254 2.5300000000000E+00 1.7446824149708E-01 1.7447286219130E-01 8.6109328403189E-04 + 255 2.5400000000000E+00 1.7250550322472E-01 1.7251006209548E-01 8.1781889799970E-04 + 256 2.5500000000000E+00 1.7055714773821E-01 1.7056164539951E-01 7.7673534717242E-04 + 257 2.5600000000000E+00 1.6862331416556E-01 1.6862775123320E-01 7.3773081055709E-04 + 258 2.5700000000000E+00 1.6670413171125E-01 1.6670850880246E-01 7.0069922614999E-04 + 259 2.5800000000000E+00 1.6479971995101E-01 1.6480403768411E-01 6.6553999136024E-04 + 260 2.5900000000000E+00 1.6291018912066E-01 1.6291444811467E-01 6.3215767920583E-04 + 261 2.6000000000000E+00 1.6103564039903E-01 1.6103984127336E-01 6.0046176941822E-04 + 262 2.6100000000000E+00 1.5917616618516E-01 1.5918030955926E-01 5.7036639366354E-04 + 263 2.6200000000000E+00 1.5733185036961E-01 1.5733593686270E-01 5.4179009415273E-04 + 264 2.6300000000000E+00 1.5550276860017E-01 1.5550679883093E-01 5.1465559489950E-04 + 265 2.6400000000000E+00 1.5368898854180E-01 1.5369296312808E-01 4.8888958496841E-04 + 266 2.6500000000000E+00 1.5189057013102E-01 1.5189448968960E-01 4.6442251309282E-04 + 267 2.6600000000000E+00 1.5010756582472E-01 1.5011143097102E-01 4.4118839302322E-04 + 268 2.6700000000000E+00 1.4834002084345E-01 1.4834383219132E-01 4.1912461907058E-04 + 269 2.6800000000000E+00 1.4658797340938E-01 1.4659173157086E-01 3.9817179129826E-04 + 270 2.6900000000000E+00 1.4485145497877E-01 1.4485516056385E-01 3.7827354983077E-04 + 271 2.7000000000000E+00 1.4313049046920E-01 1.4313414408564E-01 3.5937641783087E-04 + 272 2.7100000000000E+00 1.4142509848158E-01 1.4142870073473E-01 3.4142965266279E-04 + 273 2.7200000000000E+00 1.3973529151702E-01 1.3973884300955E-01 3.2438510481204E-04 + 274 2.7300000000000E+00 1.3806107618848E-01 1.3806457752030E-01 3.0819708417385E-04 + 275 2.7400000000000E+00 1.3640245342758E-01 1.3640590519561E-01 2.9282223328736E-04 + 276 2.7500000000000E+00 1.3475941868631E-01 1.3476282148435E-01 2.7821940717982E-04 + 277 2.7600000000000E+00 1.3313196213399E-01 1.3313531655255E-01 2.6434955946258E-04 + 278 2.7700000000000E+00 1.3152006884929E-01 1.3152337547546E-01 2.5117563433755E-04 + 279 2.7800000000000E+00 1.2992371900767E-01 1.2992697842499E-01 2.3866246423091E-04 + 280 2.7900000000000E+00 1.2834288806407E-01 1.2834610085239E-01 2.2677667272901E-04 + 281 2.8000000000000E+00 1.2677754693106E-01 1.2678071366643E-01 2.1548658255726E-04 + 282 2.8100000000000E+00 1.2522766215246E-01 1.2523078340703E-01 2.0476212833674E-04 + 283 2.8200000000000E+00 1.2369319607263E-01 1.2369627241451E-01 1.9457477385074E-04 + 284 2.8300000000000E+00 1.2217410700125E-01 1.2217713899448E-01 1.8489743361288E-04 + 285 2.8400000000000E+00 1.2067034937403E-01 1.2067333757841E-01 1.7570439848371E-04 + 286 2.8500000000000E+00 1.1918187390902E-01 1.1918481888008E-01 1.6697126514242E-04 + 287 2.8600000000000E+00 1.1770862775897E-01 1.1771153004787E-01 1.5867486920885E-04 + 288 2.8700000000000E+00 1.1625055465953E-01 1.1625341481299E-01 1.5079322181272E-04 + 289 2.8800000000000E+00 1.1480759507356E-01 1.1481041363381E-01 1.4330544945397E-04 + 290 2.8900000000000E+00 1.1337968633152E-01 1.1338246383620E-01 1.3619173695401E-04 + 291 2.9000000000000E+00 1.1196676276800E-01 1.1196949975016E-01 1.2943327336135E-04 + 292 2.9100000000000E+00 1.1056875585460E-01 1.1057145284259E-01 1.2301220064343E-04 + 293 2.9200000000000E+00 1.0918559432905E-01 1.0918825184651E-01 1.1691156502041E-04 + 294 2.9300000000000E+00 1.0781720432080E-01 1.0781982288660E-01 1.1111527081530E-04 + 295 2.9400000000000E+00 1.0646350947302E-01 1.0646608960125E-01 1.0560803666787E-04 + 296 2.9500000000000E+00 1.0512443106127E-01 1.0512697326116E-01 1.0037535401539E-04 + 297 2.9600000000000E+00 1.0379988810862E-01 1.0380239288455E-01 9.5403447698121E-05 + 298 2.9700000000000E+00 1.0248979749763E-01 1.0249226534908E-01 9.0679238597210E-05 + 299 2.9800000000000E+00 1.0119407407897E-01 1.0119650550052E-01 8.6190308190311E-05 + 300 2.9900000000000E+00 9.9912630776958E-02 9.9915026258251E-02 8.1924864925126E-05 + 301 3.0000000000000E+00 9.8645378691939E-02 9.8647738717675E-02 7.7871712325860E-05 + 302 3.0100000000000E+00 9.7392227199670E-02 9.7394552249588E-02 7.4020218726139E-05 + 303 3.0200000000000E+00 9.6153084047721E-02 9.6155374596594E-02 7.0360288565758E-05 + 304 3.0300000000000E+00 9.4927855448992E-02 9.4930111966617E-02 6.6882335147142E-05 + 305 3.0400000000000E+00 9.3716446172386E-02 9.3718669123586E-02 6.3577254797059E-05 + 306 3.0500000000000E+00 9.2518759630724E-02 9.2520949475343E-02 6.0436402344879E-05 + 307 3.0600000000000E+00 9.1334697965950E-02 9.1336855158857E-02 5.7451567859222E-05 + 308 3.0700000000000E+00 9.0164162131697E-02 9.0166287122788E-02 5.4614954574284E-05 + 309 3.0800000000000E+00 8.9007051973273E-02 8.9009145207479E-02 5.1919157942416E-05 + 310 3.0900000000000E+00 8.7863266305124E-02 8.7865328222422E-02 4.9357145762122E-05 + 311 3.1000000000000E+00 8.6732702985847E-02 8.6734734021266E-02 4.6922239314061E-05 + 312 3.1100000000000E+00 8.5615258990793E-02 8.5617259574430E-02 4.4608095469051E-05 + 313 3.1200000000000E+00 8.4510830482330E-02 8.4512801039365E-02 4.2408689699349E-05 + 314 3.1300000000000E+00 8.3419312877827E-02 8.3421253828538E-02 4.0318299966167E-05 + 315 3.1400000000000E+00 8.2340600915401E-02 8.2342512675184E-02 3.8331491420027E-05 + 316 3.1500000000000E+00 8.1274588717492E-02 8.1276471696879E-02 3.6443101888028E-05 + 317 3.1600000000000E+00 8.0221169852320E-02 8.0223024457001E-02 3.4648228094713E-05 + 318 3.1700000000000E+00 7.9180237393269E-02 7.9182064024117E-02 3.2942212588621E-05 + 319 3.1800000000000E+00 7.8151683976265E-02 7.8153483029355E-02 3.1320631331448E-05 + 320 3.1900000000000E+00 7.7135401855180E-02 7.7137173721819E-02 2.9779281919950E-05 + 321 3.2000000000000E+00 7.6131282955329E-02 7.6133028022083E-02 2.8314172406455E-05 + 322 3.2100000000000E+00 7.5139218925101E-02 7.5140937573826E-02 2.6921510686753E-05 + 323 3.2200000000000E+00 7.4159101185770E-02 7.4160793793623E-02 2.5597694428801E-05 + 324 3.2300000000000E+00 7.3190820979547E-02 7.3192487919005E-02 2.4339301510295E-05 + 325 3.2400000000000E+00 7.2234269415895E-02 7.2235911054819E-02 2.3143080944821E-05 + 326 3.2500000000000E+00 7.1289337516180E-02 7.1290954217866E-02 2.2005944264514E-05 + 327 3.2600000000000E+00 7.0355916256684E-02 7.0357508379867E-02 2.0924957344050E-05 + 328 3.2700000000000E+00 6.9433896610027E-02 6.9435464508911E-02 1.9897332634334E-05 + 329 3.2800000000000E+00 6.8523169585050E-02 6.8524713609344E-02 1.8920421794749E-05 + 330 3.2900000000000E+00 6.7623626265185E-02 6.7625146760142E-02 1.7991708693246E-05 + 331 3.3000000000000E+00 6.6735157845368E-02 6.6736655151821E-02 1.7108802766288E-05 + 332 3.3100000000000E+00 6.5857655667533E-02 6.5859130121923E-02 1.6269432709198E-05 + 333 3.3200000000000E+00 6.4991011254704E-02 6.4992463189126E-02 1.5471440491334E-05 + 334 3.3300000000000E+00 6.4135116343768E-02 6.4136546086001E-02 1.4712775668177E-05 + 335 3.3400000000000E+00 6.3289862916912E-02 6.3291270790461E-02 1.3991489986547E-05 + 336 3.3500000000000E+00 6.2455143231814E-02 6.2456529555946E-02 1.3305732256767E-05 + 337 3.3600000000000E+00 6.1630849850576E-02 6.1632214940359E-02 1.2653743489276E-05 + 338 3.3700000000000E+00 6.0816875667478E-02 6.0818219833817E-02 1.2033852271368E-05 + 339 3.3800000000000E+00 6.0013113935542E-02 6.0014437485223E-02 1.1444470382422E-05 + 340 3.3900000000000E+00 5.9219458291989E-02 5.9220761527713E-02 1.0884088625271E-05 + 341 3.4000000000000E+00 5.8435802782572E-02 5.8437086002998E-02 1.0351272872557E-05 + 342 3.4100000000000E+00 5.7662041884860E-02 5.7663305384641E-02 9.8446603077523E-06 + 343 3.4200000000000E+00 5.6898070530467E-02 5.6899314600295E-02 9.3629558599003E-06 + 344 3.4300000000000E+00 5.6143784126295E-02 5.6145009052934E-02 8.9049288138097E-06 + 345 3.4400000000000E+00 5.5399078574778E-02 5.5400284641110E-02 8.4694095946946E-06 + 346 3.4500000000000E+00 5.4663850293194E-02 5.4665037778257E-02 8.0552867111009E-06 + 347 3.4600000000000E+00 5.3937996232052E-02 5.3939165411079E-02 7.6615038548037E-06 + 348 3.4700000000000E+00 5.3221413892587E-02 5.3222565037048E-02 7.2870571436462E-06 + 349 3.4800000000000E+00 5.2514001343387E-02 5.2515134721028E-02 6.9309925055063E-06 + 350 3.4900000000000E+00 5.1815657236186E-02 5.1816773111069E-02 6.5924031914947E-06 + 351 3.5000000000000E+00 5.1126280820841E-02 5.1127379453386E-02 6.2704274159069E-06 + 352 3.5100000000000E+00 5.0445771959520E-02 5.0446853606544E-02 5.9642461131645E-06 + 353 3.5200000000000E+00 4.9774031140130E-02 4.9775096054887E-02 5.6730808084641E-06 + 354 3.5300000000000E+00 4.9110959488997E-02 4.9112007921218E-02 5.3961915944845E-06 + 355 3.5400000000000E+00 4.8456458782839E-02 4.8457490978771E-02 5.1328752099624E-06 + 356 3.5500000000000E+00 4.7810431460034E-02 4.7811447662483E-02 4.8824632145601E-06 + 357 3.5600000000000E+00 4.7172780631225E-02 4.7173781079593E-02 4.6443202548681E-06 + 358 3.5700000000000E+00 4.6543410089265E-02 4.6544395019590E-02 4.4178424179596E-06 + 359 3.5800000000000E+00 4.5922224318541E-02 4.5923193963535E-02 4.2024556663651E-06 + 360 3.5900000000000E+00 4.5309128503676E-02 4.5310083092768E-02 3.9976143527556E-06 + 361 3.6000000000000E+00 4.4704028537653E-02 4.4704968297026E-02 3.8027998072763E-06 + 362 3.6100000000000E+00 4.4106831029361E-02 4.4107756181990E-02 3.6175189975130E-06 + 363 3.6200000000000E+00 4.3517443310591E-02 4.3518354076281E-02 3.4413032532923E-06 + 364 3.6300000000000E+00 4.2935773442493E-02 4.2936670037921E-02 3.2737070575008E-06 + 365 3.6400000000000E+00 4.2361730221527E-02 4.2362612860278E-02 3.1143068951474E-06 + 366 3.6500000000000E+00 4.1795223184906E-02 4.1796092077510E-02 2.9627001618242E-06 + 367 3.6600000000000E+00 4.1236162615559E-02 4.1237017969531E-02 2.8185041251779E-06 + 368 3.6700000000000E+00 4.0684459546633E-02 4.0685301566508E-02 2.6813549392953E-06 + 369 3.6800000000000E+00 4.0140025765536E-02 4.0140854652910E-02 2.5509067076385E-06 + 370 3.6900000000000E+00 3.9602773817558E-02 3.9603589771122E-02 2.4268305929457E-06 + 371 3.7000000000000E+00 3.9072617009062E-02 3.9073420224638E-02 2.3088139717153E-06 + 372 3.7100000000000E+00 3.8549469410275E-02 3.8550260080855E-02 2.1965596302644E-06 + 373 3.7200000000000E+00 3.8033245857690E-02 3.8034024173471E-02 2.0897850017968E-06 + 374 3.7300000000000E+00 3.7523861956088E-02 3.7524628104509E-02 1.9882214402170E-06 + 375 3.7400000000000E+00 3.7021234080203E-02 3.7021988245979E-02 1.8916135316240E-06 + 376 3.7500000000000E+00 3.6525279376031E-02 3.6526021741189E-02 1.7997184385230E-06 + 377 3.7600000000000E+00 3.6035915761805E-02 3.6036646505719E-02 1.7123052780438E-06 + 378 3.7700000000000E+00 3.5553061928648E-02 3.5553781228074E-02 1.6291545300975E-06 + 379 3.7800000000000E+00 3.5076637340907E-02 3.5077345370017E-02 1.5500574755729E-06 + 380 3.7900000000000E+00 3.4606562236193E-02 3.4607259166610E-02 1.4748156622675E-06 + 381 3.8000000000000E+00 3.4142757625127E-02 3.4143443625958E-02 1.4032403971909E-06 + 382 3.8100000000000E+00 3.3685145290813E-02 3.3685820528682E-02 1.3351522646325E-06 + 383 3.8200000000000E+00 3.3233647788036E-02 3.3234312427118E-02 1.2703806673254E-06 + 384 3.8300000000000E+00 3.2788188442209E-02 3.2788842644262E-02 1.2087633914768E-06 + 385 3.8400000000000E+00 3.2348691348070E-02 3.2349335272470E-02 1.1501461922672E-06 + 386 3.8500000000000E+00 3.1915081368144E-02 3.1915715171915E-02 1.0943824008729E-06 + 387 3.8600000000000E+00 3.1487284130977E-02 3.1487907968822E-02 1.0413325503663E-06 + 388 3.8700000000000E+00 3.1065226029150E-02 3.1065840053484E-02 9.9086402043774E-07 + 389 3.8800000000000E+00 3.0648834217082E-02 3.0649438578065E-02 9.4285069982031E-07 + 390 3.8900000000000E+00 3.0238036608644E-02 3.0238631454208E-02 8.9717266504237E-07 + 391 3.9000000000000E+00 2.9832761874563E-02 2.9833347350445E-02 8.5371587577945E-07 + 392 3.9100000000000E+00 2.9432939439659E-02 2.9433515689431E-02 8.1237188448729E-07 + 393 3.9200000000000E+00 2.9038499479893E-02 2.9039066644992E-02 7.7303756118331E-07 + 394 3.9300000000000E+00 2.8649372919261E-02 2.8649931139018E-02 7.3561483128991E-07 + 395 3.9400000000000E+00 2.8265491426512E-02 2.8266040838182E-02 7.0001042674489E-07 + 396 3.9500000000000E+00 2.7886787411726E-02 2.7887328150516E-02 6.6613564944499E-07 + 397 3.9600000000000E+00 2.7513194022738E-02 2.7513726221838E-02 6.3390614608614E-07 + 398 3.9700000000000E+00 2.7144645141429E-02 2.7145168932036E-02 6.0324169468708E-07 + 399 3.9800000000000E+00 2.6781075379878E-02 2.6781590891228E-02 5.7406600101568E-07 + 400 3.9900000000000E+00 2.6422420076393E-02 2.6422927435786E-02 5.4630650566048E-07 + 401 4.0000000000000E+00 2.6068615291419E-02 2.6069114624249E-02 5.1989420026051E-07 + 402 4.0100000000000E+00 2.5719597803339E-02 2.5720089233118E-02 4.9476345293333E-07 + 403 4.0200000000000E+00 2.5375305104155E-02 2.5375788752543E-02 4.7085184246652E-07 + 404 4.0300000000000E+00 2.5035675395082E-02 2.5036151381909E-02 4.4810000034125E-07 + 405 4.0400000000000E+00 2.4700647582032E-02 2.4701116025328E-02 4.2645146103968E-07 + 406 4.0500000000000E+00 2.4370161271016E-02 2.4370622287036E-02 4.0585251925850E-07 + 407 4.0600000000000E+00 2.4044156763456E-02 2.4044610466704E-02 3.8625209450330E-07 + 408 4.0700000000000E+00 2.3722575051418E-02 2.3723021554673E-02 3.6760160225644E-07 + 409 4.0800000000000E+00 2.3405357812768E-02 2.3405797227107E-02 3.4985483136583E-07 + 410 4.0900000000000E+00 2.3092447406253E-02 2.3092879841079E-02 3.3296782780780E-07 + 411 4.1000000000000E+00 2.2783786866526E-02 2.2784212429590E-02 3.1689878375996E-07 + 412 4.1100000000000E+00 2.2479319899096E-02 2.2479738696521E-02 3.0160793250386E-07 + 413 4.1200000000000E+00 2.2178990875226E-02 2.2179403011531E-02 2.8705744830267E-07 + 414 4.1300000000000E+00 2.1882744826783E-02 2.1883150404905E-02 2.7321135121187E-07 + 415 4.1400000000000E+00 2.1590527441022E-02 2.1590926562341E-02 2.6003541676262E-07 + 416 4.1500000000000E+00 2.1302285055342E-02 2.1302677819701E-02 2.4749708979052E-07 + 417 4.1600000000000E+00 2.1017964651987E-02 2.1018351157719E-02 2.3556540280888E-07 + 418 4.1700000000000E+00 2.0737513852713E-02 2.0737894196659E-02 2.2421089819072E-07 + 419 4.1800000000000E+00 2.0460880913422E-02 2.0461255190957E-02 2.1340555422789E-07 + 420 4.1900000000000E+00 2.0188014718767E-02 2.0188383023808E-02 2.0312271494487E-07 + 421 4.2000000000000E+00 1.9918864776712E-02 1.9919227201745E-02 1.9333702313174E-07 + 422 4.2100000000000E+00 1.9653381213079E-02 1.9653737849188E-02 1.8402435691869E-07 + 423 4.2200000000000E+00 1.9391514766069E-02 1.9391865702959E-02 1.7516176928909E-07 + 424 4.2300000000000E+00 1.9133216780774E-02 1.9133562106792E-02 1.6672743060822E-07 + 425 4.2400000000000E+00 1.8878439203664E-02 1.8878779005810E-02 1.5870057407781E-07 + 426 4.2500000000000E+00 1.8627134577058E-02 1.8627468941007E-02 1.5106144367063E-07 + 427 4.2600000000000E+00 1.8379256033584E-02 1.8379585043706E-02 1.4379124482562E-07 + 428 4.2700000000000E+00 1.8134757290631E-02 1.8135081030012E-02 1.3687209743214E-07 + 429 4.2800000000000E+00 1.7893592644801E-02 1.7893911195259E-02 1.3028699112900E-07 + 430 4.2900000000000E+00 1.7655716966346E-02 1.7656030408453E-02 1.2401974291508E-07 + 431 4.3000000000000E+00 1.7421085693613E-02 1.7421394106711E-02 1.1805495665163E-07 + 432 4.3100000000000E+00 1.7189654827483E-02 1.7189958289703E-02 1.1237798471560E-07 + 433 4.3200000000000E+00 1.6961380925816E-02 1.6961679514098E-02 1.0697489145780E-07 + 434 4.3300000000000E+00 1.6736221097902E-02 1.6736514888009E-02 1.0183241841034E-07 + 435 4.3400000000000E+00 1.6514132998911E-02 1.6514422065450E-02 9.6937951342357E-08 + 436 4.3500000000000E+00 1.6295074824361E-02 1.6295359240798E-02 9.2279488750742E-08 + 437 4.3600000000000E+00 1.6079005304590E-02 1.6079285143269E-02 8.7845612017753E-08 + 438 4.3700000000000E+00 1.5865883699241E-02 1.5866159031398E-02 8.3625457011854E-08 + 439 4.3800000000000E+00 1.5655669791763E-02 1.5655940687546E-02 7.9608687003378E-08 + 440 4.3900000000000E+00 1.5448323883923E-02 1.5448590412407E-02 7.5785467027218E-08 + 441 4.4000000000000E+00 1.5243806790339E-02 1.5244069019540E-02 7.2146439393492E-08 + 442 4.4100000000000E+00 1.5042079833028E-02 1.5042337829921E-02 6.8682700431664E-08 + 443 4.4200000000000E+00 1.4843104835972E-02 1.4843358666508E-02 6.5385778426718E-08 + 444 4.4300000000000E+00 1.4646844119713E-02 1.4647093848831E-02 6.2247612525937E-08 + 445 4.4400000000000E+00 1.4453260495959E-02 1.4453506187603E-02 5.9260532774727E-08 + 446 4.4500000000000E+00 1.4262317262220E-02 1.4262558979355E-02 5.6417241088931E-08 + 447 4.4600000000000E+00 1.4073978196470E-02 1.4074216001093E-02 5.3710793124164E-08 + 448 4.4700000000000E+00 1.3888207551825E-02 1.3888441504986E-02 5.1134581117242E-08 + 449 4.4800000000000E+00 1.3704970051262E-02 1.3705200213073E-02 4.8682317473380E-08 + 450 4.4900000000000E+00 1.3524230882353E-02 1.3524457312002E-02 4.6348019198285E-08 + 451 4.5000000000000E+00 1.3345955692032E-02 1.3346178447801E-02 4.4125993119257E-08 + 452 4.5100000000000E+00 1.3170110581395E-02 1.3170329720671E-02 4.2010821752583E-08 + 453 4.5200000000000E+00 1.2996662100525E-02 1.2996877679813E-02 3.9997349931294E-08 + 454 4.5300000000000E+00 1.2825577243351E-02 1.2825789318289E-02 3.8080672057941E-08 + 455 4.5400000000000E+00 1.2656823442537E-02 1.2657032067909E-02 3.6256119953256E-08 + 456 4.5500000000000E+00 1.2490368564408E-02 1.2490573794154E-02 3.4519251359877E-08 + 457 4.5600000000000E+00 1.2326180903902E-02 1.2326382791135E-02 3.2865838945726E-08 + 458 4.5700000000000E+00 1.2164229179565E-02 1.2164427776581E-02 3.1291859862154E-08 + 459 4.5800000000000E+00 1.2004482528570E-02 1.2004677886863E-02 2.9793485848712E-08 + 460 4.5900000000000E+00 1.1846910501785E-02 1.1847102672055E-02 2.8367073753424E-08 + 461 4.6000000000000E+00 1.1691483058861E-02 1.1691672091029E-02 2.7009156564168E-08 + 462 4.6100000000000E+00 1.1538170563369E-02 1.1538356506588E-02 2.5716434872933E-08 + 463 4.6200000000000E+00 1.1386943777966E-02 1.1387126680635E-02 2.4485768721184E-08 + 464 4.6300000000000E+00 1.1237773859606E-02 1.1237953769375E-02 2.3314169887507E-08 + 465 4.6400000000000E+00 1.1090632354774E-02 1.1090809318564E-02 2.2198794524292E-08 + 466 4.6500000000000E+00 1.0945491194779E-02 1.0945665258787E-02 2.1136936143917E-08 + 467 4.6600000000000E+00 1.0802322691066E-02 1.0802493900777E-02 2.0126018985197E-08 + 468 4.6700000000000E+00 1.0661099530575E-02 1.0661267930776E-02 1.9163591660408E-08 + 469 4.6800000000000E+00 1.0521794771143E-02 1.0521960405929E-02 1.8247321124523E-08 + 470 4.6900000000000E+00 1.0384381836935E-02 1.0384544749724E-02 1.7374986965060E-08 + 471 4.7000000000000E+00 1.0248834513925E-02 1.0248994747465E-02 1.6544475922868E-08 + 472 4.7100000000000E+00 1.0115126945408E-02 1.0115284541788E-02 1.5753776709684E-08 + 473 4.7200000000000E+00 9.9832336275551E-03 9.9833886282167E-03 1.5000975082421E-08 + 474 4.7300000000000E+00 9.8531294050138E-03 9.8532818507595E-03 1.4284249127287E-08 + 475 4.7400000000000E+00 9.7247894665385E-03 9.7249393975420E-03 1.3601864801107E-08 + 476 4.7500000000000E+00 9.5981893406686E-03 9.5983367964843E-03 1.2952171682416E-08 + 477 4.7600000000000E+00 9.4733048914450E-03 9.4734499110177E-03 1.2333598912782E-08 + 478 4.7700000000000E+00 9.3501123141665E-03 9.3502549358403E-03 1.1744651360148E-08 + 479 4.7800000000000E+00 9.2285881311871E-03 9.2287283927150E-03 1.1183905953384E-08 + 480 4.7900000000000E+00 9.1087091877545E-03 9.1088471263071E-03 1.0650008189175E-08 + 481 4.8000000000000E+00 8.9904526478881E-03 8.9905883000627E-03 1.0141668830040E-08 + 482 4.8100000000000E+00 8.8737959902985E-03 8.8739293921280E-03 9.6576607420696E-09 + 483 4.8200000000000E+00 8.7587170043479E-03 8.7588481913089E-03 9.1968158884170E-09 + 484 4.8300000000000E+00 8.6451937860494E-03 8.6453227930714E-03 8.7580224869678E-09 + 485 4.8400000000000E+00 8.5332047341093E-03 8.5333315955826E-03 8.3402222821827E-09 + 486 4.8500000000000E+00 8.4227285460084E-03 8.4228532957924E-03 7.9424079571709E-09 + 487 4.8600000000000E+00 8.3137442141235E-03 8.3138668855551E-03 7.5636206865945E-09 + 488 4.8700000000000E+00 8.2062310218907E-03 8.2063516477920E-03 7.2029477828437E-09 + 489 4.8800000000000E+00 8.1001685400079E-03 8.1002871526943E-03 6.8595204693905E-09 + 490 4.8900000000000E+00 7.9955366226778E-03 7.9956532539656E-03 6.5325117711170E-09 + 491 4.9000000000000E+00 7.8923154038909E-03 7.8924300851051E-03 6.2211344860346E-09 + 492 4.9100000000000E+00 7.7904852937490E-03 7.7905980557306E-03 5.9246392680726E-09 + 493 4.9200000000000E+00 7.6900269748276E-03 7.6901378479412E-03 5.6423128080337E-09 + 494 4.9300000000000E+00 7.5909213985785E-03 7.5910304127197E-03 5.3734760861991E-09 + 495 4.9400000000000E+00 7.4931497817727E-03 7.4932569663749E-03 5.1174827210075E-09 + 496 4.9500000000000E+00 7.3966936029807E-03 7.3967989870226E-03 4.8737174007053E-09 + 497 4.9600000000000E+00 7.3015345990940E-03 7.3016382111064E-03 4.6415943777578E-09 + 498 4.9700000000000E+00 7.2076547618846E-03 7.2077566299571E-03 4.4205560462899E-09 + 499 4.9800000000000E+00 7.1150363346029E-03 7.1151364863910E-03 4.2100715899752E-09 + 500 4.9900000000000E+00 7.0236618086157E-03 7.0237602713471E-03 4.0096356846050E-09 + 501 5.0000000000000E+00 6.9335139200808E-03 6.9336107205624E-03 3.8187672723682E-09 + 502 5.0100000000000E+00 6.8445756466609E-03 6.8446708112848E-03 3.6370083962886E-09 + 503 5.0200000000000E+00 6.7568302042755E-03 6.7569237590257E-03 3.4639230819851E-09 + 504 5.0300000000000E+00 6.6702610438898E-03 6.6703530143482E-03 3.2990962813462E-09 + 505 5.0400000000000E+00 6.5848518483417E-03 6.5849422596944E-03 3.1421328679150E-09 + 506 5.0500000000000E+00 6.5005865292058E-03 6.5006754062491E-03 2.9926566729146E-09 + 507 5.0600000000000E+00 6.4174492236945E-03 6.4175365908411E-03 2.8503095747153E-09 + 508 5.0700000000000E+00 6.3354242915959E-03 6.3355101728804E-03 2.7147506330886E-09 + 509 5.0800000000000E+00 6.2544963122477E-03 6.2545807313329E-03 2.5856552580510E-09 + 510 5.0900000000000E+00 6.1746500815486E-03 6.1747330617307E-03 2.4627144248262E-09 + 511 5.1000000000000E+00 6.0958706090039E-03 6.0959521732185E-03 2.3456339279195E-09 + 512 5.1100000000000E+00 6.0181431148083E-03 6.0182232856357E-03 2.2341336643295E-09 + 513 5.1200000000000E+00 5.9414530269637E-03 5.9415318266345E-03 2.1279469565471E-09 + 514 5.1300000000000E+00 5.8657859784314E-03 5.8658634288316E-03 2.0268199100107E-09 + 515 5.1400000000000E+00 5.7911278043203E-03 5.7912039269971E-03 1.9305107948163E-09 + 516 5.1500000000000E+00 5.7174645391092E-03 5.7175393552758E-03 1.8387894617352E-09 + 517 5.1600000000000E+00 5.6447824139033E-03 5.6448559444439E-03 1.7514367888587E-09 + 518 5.1700000000000E+00 5.5730678537248E-03 5.5731401192001E-03 1.6682441481565E-09 + 519 5.1800000000000E+00 5.5023074748374E-03 5.5023784954892E-03 1.5890129015959E-09 + 520 5.1900000000000E+00 5.4324880821039E-03 5.4325578778602E-03 1.5135539247193E-09 + 521 5.2000000000000E+00 5.3635966663775E-03 5.3636652568573E-03 1.4416871462704E-09 + 522 5.2100000000000E+00 5.2956204019255E-03 5.2956878064433E-03 1.3732411135135E-09 + 523 5.2200000000000E+00 5.2285466438854E-03 5.2286128814561E-03 1.3080525817365E-09 + 524 5.2300000000000E+00 5.1623629257539E-03 5.1624280150975E-03 1.2459661172082E-09 + 525 5.2400000000000E+00 5.0970569569074E-03 5.0971209164533E-03 1.1868337222327E-09 + 526 5.2500000000000E+00 5.0326166201542E-03 5.0326794680458E-03 1.1305144808689E-09 + 527 5.2600000000000E+00 4.9690299693182E-03 4.9690917234170E-03 1.0768742171456E-09 + 528 5.2700000000000E+00 4.9062852268533E-03 4.9063459047439E-03 1.0257851712887E-09 + 529 5.2800000000000E+00 4.8443707814895E-03 4.8444304004829E-03 9.7712569389667E-10 + 530 5.2900000000000E+00 4.7832751859079E-03 4.7833337630466E-03 9.3077995186646E-10 + 531 5.3000000000000E+00 4.7229871544475E-03 4.7230447065090E-03 8.8663764871702E-10 + 532 5.3100000000000E+00 4.6634955608404E-03 4.6635521043416E-03 8.4459376048630E-10 + 533 5.3200000000000E+00 4.6047894359780E-03 4.6048449871791E-03 8.0454828283977E-10 + 534 5.3300000000000E+00 4.5468579657048E-03 4.5469125406132E-03 7.6640598940972E-10 + 535 5.3400000000000E+00 4.4896904886428E-03 4.4897441030171E-03 7.3007620362263E-10 + 536 5.3500000000000E+00 4.4332764940432E-03 4.4333291633968E-03 6.9547258133608E-10 + 537 5.3600000000000E+00 4.3776056196671E-03 4.3776573592722E-03 6.6251290197057E-10 + 538 5.3700000000000E+00 4.3226676496943E-03 4.3227184745855E-03 6.3111887129222E-10 + 539 5.3800000000000E+00 4.2684525126594E-03 4.2685024376374E-03 6.0121593467332E-10 + 540 5.3900000000000E+00 4.2149502794157E-03 4.2149993190508E-03 5.7273309650870E-10 + 541 5.4000000000000E+00 4.1621511611262E-03 4.1621993297618E-03 5.4560274979932E-10 + 542 5.4100000000000E+00 4.1100455072810E-03 4.1100928190373E-03 5.1976051554434E-10 + 543 5.4200000000000E+00 4.0586238037420E-03 4.0586702725193E-03 4.9514508674843E-10 + 544 5.4300000000000E+00 4.0078766708134E-03 4.0079223102952E-03 4.7169808140747E-10 + 545 5.4400000000000E+00 3.9577948613377E-03 3.9578396849946E-03 4.4936390359209E-10 + 546 5.4500000000000E+00 3.9083692588186E-03 3.9084132799111E-03 4.2808960952056E-10 + 547 5.4600000000000E+00 3.8595908755678E-03 3.8596341071498E-03 4.0782478032772E-10 + 548 5.4700000000000E+00 3.8114508508783E-03 3.8114933058001E-03 3.8852140189581E-10 + 549 5.4800000000000E+00 3.7639404492211E-03 3.7639821401326E-03 3.7013374997475E-10 + 550 5.4900000000000E+00 3.7170510584677E-03 3.7170919978214E-03 3.5261828003564E-10 + 551 5.5000000000000E+00 3.6707741881358E-03 3.6708143881900E-03 3.3593352325109E-10 + 552 5.5100000000000E+00 3.6251014676595E-03 3.6251409404810E-03 3.2003998802131E-10 + 553 5.5200000000000E+00 3.5800246446831E-03 3.5800634021505E-03 3.0490006457342E-10 + 554 5.5300000000000E+00 3.5355355833778E-03 3.5355736371842E-03 2.9047793502766E-10 + 555 5.5400000000000E+00 3.4916262627824E-03 3.4916636244382E-03 2.7673948870456E-10 + 556 5.5500000000000E+00 3.4482887751661E-03 3.4483254560017E-03 2.6365223975717E-10 + 557 5.5600000000000E+00 3.4055153244135E-03 3.4055513355824E-03 2.5118524951819E-10 + 558 5.5700000000000E+00 3.3632982244332E-03 3.3633335769146E-03 2.3930905310721E-10 + 559 5.5800000000000E+00 3.3216298975873E-03 3.3216646021886E-03 2.2799558890822E-10 + 560 5.5900000000000E+00 3.2805028731426E-03 3.2805369405022E-03 2.1721813124013E-10 + 561 5.6000000000000E+00 3.2399097857441E-03 3.2399432263338E-03 2.0695122674642E-10 + 562 5.6100000000000E+00 3.1998433739090E-03 3.1998761980368E-03 1.9717063407801E-10 + 563 5.6200000000000E+00 3.1602964785415E-03 3.1603286963542E-03 1.8785326548442E-10 + 564 5.6300000000000E+00 3.1212620414692E-03 3.1212936629545E-03 1.7897713174891E-10 + 565 5.6400000000000E+00 3.0827331039990E-03 3.0827641389881E-03 1.7052129041056E-10 + 566 5.6500000000000E+00 3.0447028054936E-03 3.0447332636637E-03 1.6246579526681E-10 + 567 5.6600000000000E+00 3.0071643819674E-03 3.0071942728442E-03 1.5479164883686E-10 + 568 5.6700000000000E+00 2.9701111647034E-03 2.9701404976629E-03 1.4748075740872E-10 + 569 5.6800000000000E+00 2.9335365788875E-03 2.9335653631589E-03 1.4051588791498E-10 + 570 5.6900000000000E+00 2.8974341422637E-03 2.8974623869312E-03 1.3388062664581E-10 + 571 5.7000000000000E+00 2.8617974638073E-03 2.8618251778127E-03 1.2755934022296E-10 + 572 5.7100000000000E+00 2.8266202424172E-03 2.8266474345618E-03 1.2153713881407E-10 + 573 5.7200000000000E+00 2.7918962656263E-03 2.7919229445732E-03 1.1579984023548E-10 + 574 5.7300000000000E+00 2.7576194083303E-03 2.7576455826064E-03 1.1033393625068E-10 + 575 5.7400000000000E+00 2.7237836315344E-03 2.7238093095326E-03 1.0512656078912E-10 + 576 5.7500000000000E+00 2.6903829811177E-03 2.6904081710991E-03 1.0016545914080E-10 + 577 5.7600000000000E+00 2.6574115866154E-03 2.6574362967109E-03 9.5438958740964E-11 + 578 5.7700000000000E+00 2.6248636600173E-03 2.6248878982301E-03 9.0935941532172E-11 + 579 5.7800000000000E+00 2.5927334945851E-03 2.5927572687923E-03 8.6645817745647E-11 + 580 5.7900000000000E+00 2.5610154636845E-03 2.5610387816391E-03 8.2558500465857E-11 + 581 5.8000000000000E+00 2.5297040196351E-03 2.5297268889683E-03 7.8664381683060E-11 + 582 5.8100000000000E+00 2.4987936925770E-03 2.4988161207993E-03 7.4954309800923E-11 + 583 5.8200000000000E+00 2.4682790893520E-03 2.4683010838557E-03 7.1419567665503E-11 + 584 5.8300000000000E+00 2.4381548924024E-03 2.4381764604634E-03 6.8051851865615E-11 + 585 5.8400000000000E+00 2.4084158586847E-03 2.4084370074637E-03 6.4843253132151E-11 + 586 5.8500000000000E+00 2.3790568185987E-03 2.3790775551438E-03 6.1786237683452E-11 + 587 5.8600000000000E+00 2.3500726749326E-03 2.3500930061804E-03 5.8873629174466E-11 + 588 5.8700000000000E+00 2.3214584018222E-03 2.3214783345997E-03 5.6098591682435E-11 + 589 5.8800000000000E+00 2.2932090437262E-03 2.2932285847525E-03 5.3454613760515E-11 + 590 5.8900000000000E+00 2.2653197144149E-03 2.2653388703030E-03 5.0935492801091E-11 + 591 5.9000000000000E+00 2.2377855959746E-03 2.2378043732327E-03 4.8535320344618E-11 + 592 5.9100000000000E+00 2.2106019378254E-03 2.2106203428590E-03 4.6248468155153E-11 + 593 5.9200000000000E+00 2.1837640557537E-03 2.1837820948666E-03 4.4069574981227E-11 + 594 5.9300000000000E+00 2.1572673309583E-03 2.1572850103546E-03 4.1993533718173E-11 + 595 5.9400000000000E+00 2.1311072091099E-03 2.1311245348954E-03 4.0015479323932E-11 + 596 5.9500000000000E+00 2.1052791994252E-03 2.1052961776089E-03 3.8130777489284E-11 + 597 5.9600000000000E+00 2.0797788737534E-03 2.0797955102490E-03 3.6335013540777E-11 + 598 5.9700000000000E+00 2.0546018656759E-03 2.0546181663032E-03 3.4623981991853E-11 + 599 5.9800000000000E+00 2.0297438696194E-03 2.0297598401058E-03 3.2993676630505E-11 + 600 5.9900000000000E+00 2.0052006399817E-03 2.0052162859638E-03 3.1440281154550E-11 + +# +#ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) +#scalar-relativistic version 4.0.1 06/04/2019 +# +#While it is not required under the terms of the GNU GPL, it is +#suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) +#in any publication utilizing these pseudopotentials. +# +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Al 13.00 3 2 4 psp8 +# +# n l f + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 1.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 2 +# +# l, rc, ep, ncon, nbas, qcut + 0 1.92000 -0.28491 4 8 5.00000 + 1 1.94000 -0.09967 4 8 6.50000 + 2 1.94000 0.05000 4 8 7.20000 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.82255 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 2.80000 + 1 2 2.80000 + 2 2 1.50000 +# +# MODEL CORE CHARGE +# icmod, fcfact, rcfact + 3 5.00000 1.30000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -12.00 12.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.0000 0.0100 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + +# *********************************************************************************************** # +# Copyright (c) 2022 Material Physics & Mechanics Group, Georgia Tech # +# Distributed under GNU General Public License 3 (GPL) (https://www.gnu.org/licenses/) # +# Mostafa Faghih Shojaei, John E. Pask, Andrew J. Medford, and Phanish Suryanarayana. # +# "Soft and transferable pseudopotentials from multi-objective optimization." # +# Computer Physics Communications 283 (2023): 108594. (https://doi.org/10.1016/j.cpc.2022.108594) # +# Acknowledgment: U.S. Department of Energy (DOE), Office of Science (SC): DE-SC0019410 # +# *********************************************************************************************** # +# Ecut (1e-3 Ha/atom accuracy): 9 Ha # +# Ecut (1e-4 Ha/atom accuracy): 14 Ha # +# Mesh size (1e-3 Ha/atom accuracy, 12th order FD): 0.51 Bohr # +# Mesh size (1e-4 Ha/atom accuracy, 12th order FD): 0.41 Bohr # +# These are estimates. Actual spacing should always be determined by refining the mesh # +# (or equivalently increasing Ecut) until desired error is achieved. # +# *********************************************************************************************** # + + diff --git a/tests/outputs/Al_socket_volchange.sparc/SPARC.inpt b/tests/outputs/Al_socket_volchange.sparc/SPARC.inpt new file mode 100644 index 00000000..9ce9ef40 --- /dev/null +++ b/tests/outputs/Al_socket_volchange.sparc/SPARC.inpt @@ -0,0 +1,20 @@ +# Input File Generated By SPARC ASE Calculator + +LATVEC: +7.65339080963956 0.00000000000000 0.00000000000000 +0.00000000000000 7.65339080963956 0.00000000000000 +0.00000000000000 0.00000000000000 7.65339080963956 +LATVEC_SCALE: 1.00000000000000 1.00000000000000 1.00000000000000 +BC: P P P +EXCHANGE_CORRELATION: GGA_PBE +FD_GRID: 15 15 15 +KPOINT_GRID: 1 1 1 +PRECOND_KERKER_THRESH: 0.00000000000000 +ELEC_TEMP_TYPE: Fermi-Dirac +ELEC_TEMP: 300.00000000000000 +MIXING_PARAMETER: 1.00000000000000 +TOL_SCF: 0.00100000000000 +RELAX_FLAG: 0 +CALC_STRESS: 1 +PRINT_ATOMS: 1 +PRINT_FORCES: 1 diff --git a/tests/outputs/Al_socket_volchange.sparc/SPARC.ion b/tests/outputs/Al_socket_volchange.sparc/SPARC.ion new file mode 100644 index 00000000..759c18a5 --- /dev/null +++ b/tests/outputs/Al_socket_volchange.sparc/SPARC.ion @@ -0,0 +1,15 @@ +# Ion File Generated by SPARC ASE Calculator +# +# ASE-SORT: +# 0 1 2 3 +# END ASE-SORT + +ATOM_TYPE: Al +N_TYPE_ATOM: 4 +PSEUDO_POT: 13_Al_3_1.9_1.9_pbe_n_v1.0.psp8 +COORD: +0.33335758055190 0.07561875310935 0.18495467389136 +0.42346744237413 4.17961271736997 3.64201665063928 +4.00623609526510 -0.02860236708539 3.80718986872846 +3.90428727645402 3.85391569478794 0.27481786402204 + diff --git a/tests/outputs/Al_socket_volchange.sparc/SPARC.out b/tests/outputs/Al_socket_volchange.sparc/SPARC.out new file mode 100644 index 00000000..4d8480e7 --- /dev/null +++ b/tests/outputs/Al_socket_volchange.sparc/SPARC.out @@ -0,0 +1,414 @@ +*************************************************************************** +* SPARC (version Oct 31, 2023) * +* Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * +* Distributed under GNU General Public License 3 (GPL) * +* Start time: Thu Jan 18 08:03:34 2024 * +*************************************************************************** + Input parameters +*************************************************************************** +LATVEC_SCALE: 1 1 1 +LATVEC: +7.653390809639560 0.000000000000000 0.000000000000000 +0.000000000000000 7.653390809639560 0.000000000000000 +0.000000000000000 0.000000000000000 7.653390809639560 +FD_GRID: 15 15 15 +FD_ORDER: 12 +BC: P P P +KPOINT_GRID: 1 1 1 +KPOINT_SHIFT: 0 0 0 +SPIN_TYP: 0 +ELEC_TEMP_TYPE: Fermi-Dirac +SMEARING: 0.000950043469 +EXCHANGE_CORRELATION: GGA_PBE +NSTATES: 12 +CHEB_DEGREE: 17 +CHEFSI_BOUND_FLAG: 0 +CALC_STRESS: 1 +MAXIT_SCF: 100 +MINIT_SCF: 2 +MAXIT_POISSON: 3000 +TOL_SCF: 1.00E-03 +POISSON_SOLVER: AAR +TOL_POISSON: 1.00E-05 +TOL_LANCZOS: 1.00E-02 +TOL_PSEUDOCHARGE: 1.00E-06 +MIXING_VARIABLE: density +MIXING_PRECOND: kerker +TOL_PRECOND: 2.60E-04 +PRECOND_KERKER_KTF: 1 +PRECOND_KERKER_THRESH: 0 +MIXING_PARAMETER: 1 +MIXING_HISTORY: 7 +PULAY_FREQUENCY: 1 +PULAY_RESTART: 0 +REFERENCE_CUTOFF: 0.5 +RHO_TRIGGER: 4 +NUM_CHEFSI: 1 +FIX_RAND: 0 +VERBOSITY: 1 +PRINT_FORCES: 1 +PRINT_ATOMS: 1 +PRINT_EIGEN: 0 +PRINT_DENSITY: 0 +PRINT_ENERGY_DENSITY: 0 +OUTPUT_FILE: SPARC +*************************************************************************** + Socket Mode +*************************************************************************** +SOCKET_HOST: localhost +SOCKET_PORT: 12345 +SOCKET_INET: 1 +SOCKET_MAX_NITER: 10000 +*************************************************************************** + Cell +*************************************************************************** +Lattice vectors (Bohr): +7.653390809639560 0.000000000000000 0.000000000000000 +0.000000000000000 7.653390809639560 0.000000000000000 +0.000000000000000 0.000000000000000 7.653390809639560 +Volume: 4.4829270488E+02 (Bohr^3) +Density: 2.4074929800E-01 (amu/Bohr^3), 2.6978060734E+00 (g/cc) +*************************************************************************** + Parallelization +*************************************************************************** +NP_SPIN_PARAL: 1 +NP_KPOINT_PARAL: 1 +NP_BAND_PARAL: 2 +NP_DOMAIN_PARAL: 1 1 1 +NP_DOMAIN_PHI_PARAL: 1 1 2 +EIG_SERIAL_MAXNS: 1500 +*************************************************************************** + Initialization +*************************************************************************** +Number of processors : 2 +Mesh spacing : 0.510226 (Bohr) +Number of symmetry adapted k-points: 1 +Output printed to : SPARC.out +Total number of atom types : 1 +Total number of atoms : 4 +Total number of electrons : 12 +Atom type 1 (valence electrons) : Al 3 +Pseudopotential : 13_Al_3_1.9_1.9_pbe_n_v1.0.psp8 +Atomic mass : 26.9815385 +Pseudocharge radii of atom type 1 : 7.14 7.14 7.14 (x, y, z dir) +Number of atoms of type 1 : 4 +Estimated total memory usage : 3.01 MB +Estimated memory per processor : 1.50 MB +=================================================================== + Self Consistent Field (SCF#1) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.2624042360E+00 2.019E-01 0.018 +2 -2.2643305919E+00 2.444E-01 0.007 +3 -2.2606432887E+00 6.854E-02 0.007 +4 -2.2606097868E+00 7.455E-02 0.007 +5 -2.2605338193E+00 5.258E-02 0.007 +6 -2.2604872391E+00 2.541E-02 0.007 +7 -2.2604747912E+00 3.460E-03 0.007 +8 -2.2604770255E+00 8.484E-03 0.006 +9 -2.2604758623E+00 6.046E-03 0.006 +10 -2.2604739746E+00 1.915E-03 0.006 +11 -2.2604743737E+00 5.961E-05 0.006 +Total number of SCF: 11 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.2604743737E+00 (Ha/atom) +Total free energy : -9.0418974950E+00 (Ha) +Band structure energy : 5.3650303495E-01 (Ha) +Exchange correlation energy : -4.3686508563E+00 (Ha) +Self and correction energy : -1.2498732238E+01 (Ha) +-Entropy*kb*T : -3.5815827173E-03 (Ha) +Fermi level : 1.2737181165E-01 (Ha) +RMS force : 1.5302594623E-02 (Ha/Bohr) +Maximum force : 2.0071882326E-02 (Ha/Bohr) +Time for force calculation : 0.014 (sec) +Pressure : 1.1724093796E+01 (GPa) +Maximum stress : 1.3976465331E+01 (GPa) +Time for stress calculation : 0.024 (sec) +=================================================================== + Self Consistent Field (SCF#2) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.2995980202E+00 4.247E-01 0.007 +2 -2.2640160103E+00 2.194E-01 0.007 +3 -2.2624927669E+00 1.627E-01 0.007 +4 -2.2612589699E+00 9.871E-02 0.006 +5 -2.2611071439E+00 8.378E-02 0.009 +6 -2.2609638034E+00 2.776E-02 0.007 +7 -2.2609593764E+00 2.570E-02 0.007 +8 -2.2609495574E+00 1.130E-02 0.007 +9 -2.2609461968E+00 6.206E-03 0.006 +10 -2.2609473678E+00 7.382E-04 0.006 +Total number of SCF: 10 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.2609473678E+00 (Ha/atom) +Total free energy : -9.0437894713E+00 (Ha) +Band structure energy : 4.6705254027E-01 (Ha) +Exchange correlation energy : -4.3409210683E+00 (Ha) +Self and correction energy : -1.2498725960E+01 (Ha) +-Entropy*kb*T : -3.5197435430E-03 (Ha) +Fermi level : 1.2062106575E-01 (Ha) +RMS force : 1.4906744366E-02 (Ha/Bohr) +Maximum force : 1.7758533799E-02 (Ha/Bohr) +Time for force calculation : 0.014 (sec) +Pressure : 1.0410317314E+01 (GPa) +Maximum stress : 2.2936813817E+01 (GPa) +Time for stress calculation : 0.025 (sec) +=================================================================== + Self Consistent Field (SCF#3) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.3031454833E+00 4.575E-01 0.008 +2 -2.2644591631E+00 2.289E-01 0.006 +3 -2.2649697671E+00 1.816E-01 0.007 +4 -2.2626355483E+00 6.776E-02 0.007 +5 -2.2624932164E+00 1.763E-02 0.007 +6 -2.2624911274E+00 1.485E-02 0.006 +7 -2.2624863392E+00 1.056E-02 0.006 +8 -2.2624856009E+00 9.417E-03 0.006 +9 -2.2624862012E+00 5.087E-03 0.006 +10 -2.2624847237E+00 8.577E-04 0.006 +Total number of SCF: 10 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.2624847237E+00 (Ha/atom) +Total free energy : -9.0499388949E+00 (Ha) +Band structure energy : 4.0509703704E-01 (Ha) +Exchange correlation energy : -4.3182978580E+00 (Ha) +Self and correction energy : -1.2498661550E+01 (Ha) +-Entropy*kb*T : -2.5160774120E-03 (Ha) +Fermi level : 1.1558582875E-01 (Ha) +RMS force : 1.0073737490E-02 (Ha/Bohr) +Maximum force : 1.5450037022E-02 (Ha/Bohr) +Time for force calculation : 0.013 (sec) +Pressure : 9.0979568973E+00 (GPa) +Maximum stress : 3.3530577155E+01 (GPa) +Time for stress calculation : 0.024 (sec) +=================================================================== + Self Consistent Field (SCF#4) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.2809052142E+00 3.722E-01 0.008 +2 -2.2665856436E+00 2.477E-01 0.006 +3 -2.2657167405E+00 1.752E-01 0.006 +4 -2.2638432715E+00 3.524E-02 0.007 +5 -2.2638525599E+00 4.349E-02 0.007 +6 -2.2638070881E+00 9.057E-03 0.006 +7 -2.2638080205E+00 6.056E-03 0.006 +8 -2.2638082562E+00 2.075E-03 0.006 +9 -2.2638081132E+00 1.682E-03 0.006 +10 -2.2638084417E+00 1.492E-03 0.006 +11 -2.2638075449E+00 8.829E-05 0.006 +Total number of SCF: 11 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.2638075449E+00 (Ha/atom) +Total free energy : -9.0552301797E+00 (Ha) +Band structure energy : 3.5437186141E-01 (Ha) +Exchange correlation energy : -4.2791348334E+00 (Ha) +Self and correction energy : -1.2498805405E+01 (Ha) +-Entropy*kb*T : -2.6306989463E-03 (Ha) +Fermi level : 1.0712483150E-01 (Ha) +RMS force : 5.9418042665E-03 (Ha/Bohr) +Maximum force : 7.3453710246E-03 (Ha/Bohr) +Time for force calculation : 0.013 (sec) +Pressure : 4.9517153875E+00 (GPa) +Maximum stress : 2.8943214660E+01 (GPa) +Time for stress calculation : 0.025 (sec) +=================================================================== + Self Consistent Field (SCF#5) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.2763056160E+00 3.321E-01 0.008 +2 -2.2675366827E+00 2.266E-01 0.007 +3 -2.2644111994E+00 1.408E-01 0.006 +4 -2.2641050899E+00 1.133E-01 0.006 +5 -2.2637205218E+00 4.382E-02 0.006 +6 -2.2636831058E+00 2.142E-02 0.006 +7 -2.2636826268E+00 2.029E-02 0.006 +8 -2.2636744903E+00 6.556E-03 0.006 +9 -2.2636761002E+00 8.172E-03 0.006 +10 -2.2636752909E+00 1.427E-03 0.006 +11 -2.2636751088E+00 2.524E-04 0.005 +Total number of SCF: 11 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.2636751088E+00 (Ha/atom) +Total free energy : -9.0547004351E+00 (Ha) +Band structure energy : 2.9578167628E-01 (Ha) +Exchange correlation energy : -4.2447229426E+00 (Ha) +Self and correction energy : -1.2498659918E+01 (Ha) +-Entropy*kb*T : -3.5202266749E-03 (Ha) +Fermi level : 9.8352167765E-02 (Ha) +RMS force : 4.1433724264E-03 (Ha/Bohr) +Maximum force : 4.4779615010E-03 (Ha/Bohr) +Time for force calculation : 0.014 (sec) +Pressure : 2.2205760498E+00 (GPa) +Maximum stress : 8.4175219309E+00 (GPa) +Time for stress calculation : 0.026 (sec) +=================================================================== + Self Consistent Field (SCF#6) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.2701028337E+00 2.997E-01 0.007 +2 -2.2619470497E+00 1.694E-01 0.007 +3 -2.2626666880E+00 1.825E-01 0.007 +4 -2.2610422018E+00 3.796E-02 0.007 +5 -2.2610848498E+00 5.947E-02 0.007 +6 -2.2610084159E+00 1.388E-02 0.007 +7 -2.2610054185E+00 9.355E-03 0.006 +8 -2.2610041922E+00 4.065E-03 0.006 +9 -2.2610040438E+00 2.050E-03 0.006 +10 -2.2610036660E+00 1.261E-03 0.006 +11 -2.2610039246E+00 4.797E-05 0.006 +Total number of SCF: 11 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.2610039246E+00 (Ha/atom) +Total free energy : -9.0440156986E+00 (Ha) +Band structure energy : 5.5281669496E-01 (Ha) +Exchange correlation energy : -4.3629888711E+00 (Ha) +Self and correction energy : -1.2498708777E+01 (Ha) +-Entropy*kb*T : -3.1889774798E-03 (Ha) +Fermi level : 1.2939226158E-01 (Ha) +RMS force : 6.6160532297E-03 (Ha/Bohr) +Maximum force : 7.6228636580E-03 (Ha/Bohr) +Time for force calculation : 0.014 (sec) +Pressure : 1.1199913872E+01 (GPa) +Maximum stress : 2.9928358694E+01 (GPa) +Time for stress calculation : 0.025 (sec) +=================================================================== + Self Consistent Field (SCF#7) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.2872751054E+00 3.987E-01 0.008 +2 -2.2607143717E+00 2.240E-01 0.007 +3 -2.2621006239E+00 1.993E-01 0.007 +4 -2.2592715371E+00 8.911E-02 0.007 +5 -2.2589919398E+00 1.499E-02 0.006 +6 -2.2589991527E+00 2.806E-02 0.006 +7 -2.2589841988E+00 1.321E-02 0.007 +8 -2.2589798598E+00 2.854E-03 0.006 +9 -2.2589807718E+00 6.342E-04 0.006 +Total number of SCF: 9 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.2589807718E+00 (Ha/atom) +Total free energy : -9.0359230873E+00 (Ha) +Band structure energy : 6.0205038287E-01 (Ha) +Exchange correlation energy : -4.4111566119E+00 (Ha) +Self and correction energy : -1.2498686849E+01 (Ha) +-Entropy*kb*T : -2.2194302029E-03 (Ha) +Fermi level : 1.3889533790E-01 (Ha) +RMS force : 1.3821010737E-02 (Ha/Bohr) +Maximum force : 2.0742258307E-02 (Ha/Bohr) +Time for force calculation : 0.014 (sec) +Pressure : 1.7501356984E+01 (GPa) +Maximum stress : 4.4864277040E+01 (GPa) +Time for stress calculation : 0.026 (sec) +=================================================================== + Self Consistent Field (SCF#8) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.2766305756E+00 3.393E-01 0.008 +2 -2.2613529280E+00 1.976E-01 0.007 +3 -2.2598355756E+00 1.742E-01 0.006 +4 -2.2591098252E+00 1.258E-01 0.007 +5 -2.2587282319E+00 7.755E-02 0.007 +6 -2.2586437660E+00 6.743E-02 0.006 +7 -2.2585766002E+00 3.457E-02 0.006 +8 -2.2585544100E+00 7.833E-03 0.007 +9 -2.2585535302E+00 6.738E-03 0.006 +10 -2.2585531299E+00 1.447E-03 0.006 +11 -2.2585534527E+00 3.481E-04 0.006 +Total number of SCF: 11 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.2585534527E+00 (Ha/atom) +Total free energy : -9.0342138108E+00 (Ha) +Band structure energy : 6.9111688600E-01 (Ha) +Exchange correlation energy : -4.4225557030E+00 (Ha) +Self and correction energy : -1.2498741184E+01 (Ha) +-Entropy*kb*T : -3.6220584765E-03 (Ha) +Fermi level : 1.4538543174E-01 (Ha) +RMS force : 8.7070320830E-03 (Ha/Bohr) +Maximum force : 1.3913560403E-02 (Ha/Bohr) +Time for force calculation : 0.014 (sec) +Pressure : 1.6502748559E+01 (GPa) +Maximum stress : 1.7029525887E+01 (GPa) +Time for stress calculation : 0.026 (sec) +=================================================================== + Self Consistent Field (SCF#9) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.3436771759E+00 5.590E-01 0.008 +2 -2.2526929284E+00 2.839E-01 0.007 +3 -2.2487945401E+00 1.891E-01 0.009 +4 -2.2463187754E+00 9.937E-02 0.007 +5 -2.2463637836E+00 1.045E-01 0.007 +6 -2.2461278521E+00 5.630E-02 0.007 +7 -2.2461193145E+00 5.607E-02 0.007 +8 -2.2460503398E+00 1.090E-02 0.007 +9 -2.2460475819E+00 7.564E-03 0.007 +10 -2.2460524927E+00 1.892E-02 0.006 +11 -2.2460466741E+00 1.214E-03 0.006 +12 -2.2460468636E+00 1.233E-04 0.006 +Total number of SCF: 12 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.2460468636E+00 (Ha/atom) +Total free energy : -8.9841874542E+00 (Ha) +Band structure energy : 7.0146069171E-01 (Ha) +Exchange correlation energy : -4.5057886513E+00 (Ha) +Self and correction energy : -1.2498677095E+01 (Ha) +-Entropy*kb*T : -2.7941318154E-03 (Ha) +Fermi level : 1.4804303210E-01 (Ha) +RMS force : 6.0332426474E-02 (Ha/Bohr) +Maximum force : 8.3882597426E-02 (Ha/Bohr) +Time for force calculation : 0.013 (sec) +Pressure : 3.0618173487E+01 (GPa) +Maximum stress : 4.9703402576E+01 (GPa) +Time for stress calculation : 0.022 (sec) +=================================================================== + Self Consistent Field (SCF#10) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.3765775416E+00 6.365E-01 0.008 +2 -2.2587421904E+00 2.671E-01 0.009 +3 -2.2561238540E+00 1.854E-01 0.007 +4 -2.2542304561E+00 1.685E-01 0.006 +5 -2.2534636775E+00 9.526E-02 0.007 +6 -2.2532908316E+00 4.372E-02 0.007 +7 -2.2532788943E+00 3.698E-02 0.006 +8 -2.2532587741E+00 1.980E-02 0.006 +9 -2.2532525044E+00 9.334E-03 0.006 +10 -2.2532509954E+00 3.766E-03 0.006 +11 -2.2532506731E+00 1.228E-03 0.006 +12 -2.2532508207E+00 3.117E-04 0.007 +Total number of SCF: 12 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.2532508207E+00 (Ha/atom) +Total free energy : -9.0130032827E+00 (Ha) +Band structure energy : 8.3393844712E-01 (Ha) +Exchange correlation energy : -4.4953583259E+00 (Ha) +Self and correction energy : -1.2498695411E+01 (Ha) +-Entropy*kb*T : -3.3559897952E-03 (Ha) +Fermi level : 1.6224381758E-01 (Ha) +RMS force : 1.5829696214E-02 (Ha/Bohr) +Maximum force : 2.1097281153E-02 (Ha/Bohr) +Time for force calculation : 0.021 (sec) +Pressure : 2.5475634927E+01 (GPa) +Maximum stress : 4.6324288232E+01 (GPa) +Time for stress calculation : 0.038 (sec) diff --git a/tests/outputs/Al_socket_volchange.sparc/SPARC.static b/tests/outputs/Al_socket_volchange.sparc/SPARC.static new file mode 100644 index 00000000..9e100c56 --- /dev/null +++ b/tests/outputs/Al_socket_volchange.sparc/SPARC.static @@ -0,0 +1,220 @@ +*************************************************************************** + Atom positions (socket step 1) +*************************************************************************** +Fractional coordinates of Al: + 0.0435568480 0.0098804249 0.0241663700 + 0.0553306963 0.5461125430 0.4758696820 + 0.5234589733 -0.0037372150 0.4974513864 + 0.5101382346 0.5035566314 0.0359079878 +Lattice (Bohr): + 7.6533908096E+00 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 7.6533908096E+00 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 7.6533908096E+00 +Total free energy (Ha): -9.041897494954259E+00 +Atomic forces (Ha/Bohr): + -6.3263660275E-03 4.1224438525E-03 -9.7573141360E-03 + -1.1198940824E-02 -9.4391851504E-03 1.3724648200E-02 + 7.1551844744E-03 6.8108725330E-03 8.1322757442E-03 + 1.0370122377E-02 -1.4941312350E-03 -1.2099609809E-02 +Stress (GPa): + -1.2943266427E+01 -7.3004908329E-01 1.0042725753E+00 + -7.3004908329E-01 -1.3976465331E+01 5.9432478434E-01 + 1.0042725753E+00 5.9432478434E-01 -8.2525496305E+00 +*************************************************************************** + Atom positions (socket step 2) +*************************************************************************** +Fractional coordinates of Al: + 0.0401072929 -0.0151050966 -0.0130412778 + -0.0264930524 0.5213680896 0.4431718840 + 0.5430817720 -0.0187952321 0.5078775085 + 0.4938427068 0.5361014305 -0.0508676718 +Lattice (Bohr): + 7.7299247177E+00 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 7.7299247177E+00 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 7.7299247177E+00 +Total free energy (Ha): -9.043789471327491E+00 +Atomic forces (Ha/Bohr): + -4.5160329928E-03 1.0836654669E-02 -2.0034847850E-03 + 7.8472069094E-03 -1.0356602905E-02 4.6601556005E-03 + -5.6452194926E-03 1.4120642271E-02 -9.1708495469E-03 + 2.3140455760E-03 -1.4600694035E-02 6.5141787315E-03 +Stress (GPa): + -7.3542604262E+00 1.8630500028E+00 -7.3044231388E-01 + 1.8630500028E+00 -2.2936813817E+01 1.6489555596E+00 + -7.3044231388E-01 1.6489555596E+00 -9.3987769886E-01 +*************************************************************************** + Atom positions (socket step 3) +*************************************************************************** +Fractional coordinates of Al: + -0.0102903172 -0.0013893044 -0.0527455826 + 0.0405005138 0.4557176399 0.4792161144 + 0.5124168251 -0.0307478540 0.4738777230 + 0.4775553675 0.5136161492 0.0565977287 +Lattice (Bohr): + 7.8064586258E+00 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 7.8064586258E+00 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 7.8064586258E+00 +Total free energy (Ha): -9.049938894899322E+00 +Atomic forces (Ha/Bohr): + 3.6109364340E-03 -2.6690542034E-03 -4.0562261364E-03 + -1.3775701683E-02 4.3698977978E-03 5.4623877892E-03 + 2.2823680670E-03 5.1324965010E-03 4.1411554263E-03 + 7.8823971824E-03 -6.8333400954E-03 -5.5473170791E-03 +Stress (GPa): + 5.3653952236E+00 5.5029845435E-01 1.4612463857E+00 + 5.5029845435E-01 8.7131123988E-01 -8.1756988882E-01 + 1.4612463857E+00 -8.1756988882E-01 -3.3530577155E+01 +*************************************************************************** + Atom positions (socket step 4) +*************************************************************************** +Fractional coordinates of Al: + 0.0441636660 0.0107780210 0.0023826535 + -0.0460121655 0.4931509086 0.4912405190 + 0.4979570005 -0.0154814982 0.4989180699 + 0.4882168388 0.4675588950 0.0218425279 +Lattice (Bohr): + 7.8829925339E+00 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 7.8829925339E+00 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 7.8829925339E+00 +Total free energy (Ha): -9.055230179659366E+00 +Atomic forces (Ha/Bohr): + 4.0067152851E-03 -3.8356803587E-03 -1.5734798624E-04 + -5.8923489168E-03 5.2624518903E-04 2.3814703451E-03 + 2.7235026767E-03 -1.5412261635E-03 3.2278071695E-03 + -8.3786904498E-04 4.8506613332E-03 -5.4519295284E-03 +Stress (GPa): + -2.8943214660E+01 -4.1693591016E-01 -2.6573714866E-01 + -4.1693591016E-01 -1.2275430836E+00 1.7648242290E-01 + -2.6573714866E-01 1.7648242290E-01 1.5315611581E+01 +*************************************************************************** + Atom positions (socket step 5) +*************************************************************************** +Fractional coordinates of Al: + 0.0012484372 0.0123444774 -0.0245903440 + 0.0171258891 0.4896715674 0.4608746362 + 0.4840072403 0.0147796339 0.5082037045 + 0.4716672436 0.5152757948 -0.0021725167 +Lattice (Bohr): + 7.9595264420E+00 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 7.9595264420E+00 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 7.9595264420E+00 +Total free energy (Ha): -9.054700435144742E+00 +Atomic forces (Ha/Bohr): + -3.5211286475E-03 -9.2550993639E-04 -1.0217768127E-03 + -3.9595343899E-03 2.0838322550E-03 -1.7852101572E-04 + 3.4271176949E-03 -1.8989650523E-03 1.4698018221E-03 + 4.0535453425E-03 7.4064273374E-04 -2.6950399367E-04 +Stress (GPa): + -5.0990822082E+00 2.3887198275E-01 4.7911765765E-01 + 2.3887198275E-01 6.8548759897E+00 -2.1589044488E-01 + 4.7911765765E-01 -2.1589044488E-01 -8.4175219309E+00 +*************************************************************************** + Atom positions (socket step 6) +*************************************************************************** +Fractional coordinates of Al: + 0.0108945058 -0.0081696334 0.0600190417 + -0.0062244970 0.5027064158 0.5390736078 + 0.4775498172 -0.0146083125 0.5046321784 + 0.4918550628 0.4705490219 -0.0050586793 +Lattice (Bohr): + 7.6533908096E+00 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 7.6533908096E+00 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 7.6533908096E+00 +Total free energy (Ha): -9.044015698563159E+00 +Atomic forces (Ha/Bohr): + -6.4899505243E-03 -1.7701350735E-03 -3.5854169022E-03 + -2.2501897094E-03 -5.5755156756E-03 4.7195485437E-04 + 6.0201216947E-03 1.9367758860E-03 2.1526464607E-03 + 2.7200185390E-03 5.4088748630E-03 9.6081558714E-04 +Stress (GPa): + -1.3875184824E+01 -2.0465820419E-01 -6.5679702138E-01 + -2.0465820419E-01 1.0203801902E+01 -9.1893504657E-02 + -6.5679702138E-01 -9.1893504657E-02 -2.9928358694E+01 +*************************************************************************** + Atom positions (socket step 7) +*************************************************************************** +Fractional coordinates of Al: + -0.0076983623 0.0180000969 0.0053782911 + -0.0221997974 0.4385980086 0.5225494203 + 0.5278287340 -0.0373850180 0.5404763230 + 0.4893853431 0.5649698903 0.0148598086 +Lattice (Bohr): + 7.5768569015E+00 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 7.5768569015E+00 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 7.5768569015E+00 +Total free energy (Ha): -9.035923087337675E+00 +Atomic forces (Ha/Bohr): + 5.5234101204E-03 2.7883136233E-03 1.0138002001E-02 + 8.5665470167E-03 5.4650245470E-03 -3.2618152821E-03 + -1.5435274056E-02 1.4611065082E-03 -1.3778924569E-02 + 1.3453169189E-03 -9.7144446785E-03 6.9027378497E-03 +Stress (GPa): + 1.7755918677E+01 -4.6761884228E-01 -6.3954032952E-01 + -4.6761884228E-01 -4.4864277040E+01 1.8064780004E+00 + -6.3954032952E-01 1.8064780004E+00 -2.5395712589E+01 +*************************************************************************** + Atom positions (socket step 8) +*************************************************************************** +Fractional coordinates of Al: + 0.0417413754 -0.0115046264 0.0008103744 + 0.0100621304 0.4805204190 0.5000510018 + 0.4999780152 -0.0433265261 0.5251273582 + 0.5148271238 0.4845573093 -0.0042357595 +Lattice (Bohr): + 7.5003229934E+00 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 7.5003229934E+00 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 7.5003229934E+00 +Total free energy (Ha): -9.034213810754752E+00 +Atomic forces (Ha/Bohr): + -1.0203921492E-02 -1.3696717334E-03 3.7408611728E-03 + -9.1493407603E-04 -2.3459252992E-03 -4.6347656751E-04 + 7.7987694101E-03 7.8134445048E-03 -8.4685561789E-03 + 3.3200861578E-03 -4.0978474722E-03 5.1911715736E-03 +Stress (GPa): + -1.7029525887E+01 -2.2868816192E-01 5.3988096056E-01 + -2.2868816192E-01 -1.5856367050E+01 5.1336081411E-01 + 5.3988096056E-01 5.1336081411E-01 -1.6622352739E+01 +*************************************************************************** + Atom positions (socket step 9) +*************************************************************************** +Fractional coordinates of Al: + 0.0022519683 0.0269452527 -0.0480733410 + -0.0342308526 0.4432965043 0.5595020816 + 0.5426626214 0.0544334885 0.5196253738 + 0.5241091629 0.4707795766 0.0473176200 +Lattice (Bohr): + 7.4237890854E+00 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 7.4237890854E+00 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 7.4237890854E+00 +Total free energy (Ha): -8.984187454249179E+00 +Atomic forces (Ha/Bohr): + 1.3888173101E-02 -4.4252582143E-02 3.8440095751E-02 + 4.3217860585E-02 6.6877499459E-02 -2.6380044419E-02 + -4.4366048349E-02 -4.9619304866E-02 -9.7021312649E-03 + -1.2739985336E-02 2.6994387550E-02 -2.3579200668E-03 +Stress (GPa): + 3.6742100578E+00 -5.3615148319E+00 -1.9878133216E+00 + -5.3615148319E+00 -4.5825327943E+01 7.4079415847E+00 + -1.9878133216E+00 7.4079415847E+00 -4.9703402576E+01 +*************************************************************************** + Atom positions (socket step 10) +*************************************************************************** +Fractional coordinates of Al: + 0.0000273717 -0.0071492363 -0.0275571927 + -0.0003180928 0.4906577416 0.4881201145 + 0.4625350326 -0.0121202958 0.4940572697 + 0.4840012973 0.5157010143 0.0429658594 +Lattice (Bohr): + 7.3472551773E+00 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 7.3472551773E+00 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 7.3472551773E+00 +Total free energy (Ha): -9.013003282724982E+00 +Atomic forces (Ha/Bohr): + -9.8748678836E-03 3.9446542852E-03 5.3614896942E-03 + -1.1482985198E-02 6.4063539325E-04 6.3863125643E-03 + 1.4985108306E-02 6.8363718074E-03 4.8060204115E-03 + 6.3727447759E-03 -1.1421661486E-02 -1.6553822670E-02 +Stress (GPa): + -1.8072352208E+01 2.0146885240E-01 1.2059399459E+00 + 2.0146885240E-01 -1.2030264340E+01 -8.9935643428E-01 + 1.2059399459E+00 -8.9935643428E-01 -4.6324288232E+01 diff --git a/tests/outputs/Al_socket_volchange.sparc/single-points/sp_image00/13_Al_3_1.9_1.9_pbe_n_v1.0.psp8 b/tests/outputs/Al_socket_volchange.sparc/single-points/sp_image00/13_Al_3_1.9_1.9_pbe_n_v1.0.psp8 new file mode 100644 index 00000000..04fb29e4 --- /dev/null +++ b/tests/outputs/Al_socket_volchange.sparc/single-points/sp_image00/13_Al_3_1.9_1.9_pbe_n_v1.0.psp8 @@ -0,0 +1,3686 @@ +Al ONCVPSP-4.0.1 r_core= 1.92652 1.94971 1.94971 + 13.0000 3.0000 220721 zatom,zion,pspd + 8 11 2 4 600 0 pspcod,pspxc,lmax,lloc,mmax,r2well + 5.99000000 5.00000000 0.00000000 rchrg fchrg qchrg + 2 2 2 0 0 nproj + 1 1 extension_switch + 0 3.9020927307898E+00 3.2229335348000E-01 + 1 0.0000000000000E+00 -4.4526610176732E-10 1.3609380011825E-09 + 2 1.0000000000000E-02 3.6237216640807E-02 -2.4226846868975E-02 + 3 2.0000000000000E-02 7.2388363722540E-02 -4.8245715403825E-02 + 4 3.0000000000000E-02 1.0836819360102E-01 -7.1851066883961E-02 + 5 4.0000000000000E-02 1.4409309274637E-01 -9.4842212312218E-02 + 6 5.0000000000000E-02 1.7948187462598E-01 -1.1702566386781E-01 + 7 6.0000000000000E-02 2.1445654389821E-01 -1.3821739924576E-01 + 8 7.0000000000000E-02 2.4894302288219E-01 -1.5824501146116E-01 + 9 8.0000000000000E-02 2.8287183171482E-01 -1.7694971805722E-01 + 10 9.0000000000000E-02 3.1617871415235E-01 -1.9418820532762E-01 + 11 1.0000000000000E-01 3.4880520161627E-01 -2.0983428512506E-01 + 12 1.1000000000000E-01 3.8069910881252E-01 -2.2378034405738E-01 + 13 1.2000000000000E-01 4.1181495506212E-01 -2.3593856734408E-01 + 14 1.3000000000000E-01 4.4211430635978E-01 -2.4624192228955E-01 + 15 1.4000000000000E-01 4.7156603411496E-01 -2.5464488919460E-01 + 16 1.5000000000000E-01 5.0014648751702E-01 -2.6112393054125E-01 + 17 1.6000000000000E-01 5.2783957748935E-01 -2.6567769241064E-01 + 18 1.7000000000000E-01 5.5463677124663E-01 -2.6832693529572E-01 + 19 1.8000000000000E-01 5.8053699753102E-01 -2.6911419470965E-01 + 20 1.9000000000000E-01 6.0554646366524E-01 -2.6810317523093E-01 + 21 2.0000000000000E-01 6.2967838661081E-01 -2.6537788482759E-01 + 22 2.1000000000000E-01 6.5295264124573E-01 -2.6104151942980E-01 + 23 2.2000000000000E-01 6.7539533006527E-01 -2.5521511073309E-01 + 24 2.3000000000000E-01 6.9703827945138E-01 -2.4803595308074E-01 + 25 2.4000000000000E-01 7.1791846853852E-01 -2.3965582795676E-01 + 26 2.5000000000000E-01 7.3807739751719E-01 -2.3023904709099E-01 + 27 2.6000000000000E-01 7.5756040294976E-01 -2.1996033740344E-01 + 28 2.7000000000000E-01 7.7641592831979E-01 -2.0900259297162E-01 + 29 2.8000000000000E-01 7.9469475858622E-01 -1.9755452086665E-01 + 30 2.9000000000000E-01 8.1244922796210E-01 -1.8580820905300E-01 + 31 3.0000000000000E-01 8.2973241047828E-01 -1.7395664556500E-01 + 32 3.1000000000000E-01 8.4659730312097E-01 -1.6219121884875E-01 + 33 3.2000000000000E-01 8.6309601144629E-01 -1.5069922948127E-01 + 34 3.3000000000000E-01 8.7927894757233E-01 -1.3966144344630E-01 + 35 3.4000000000000E-01 8.9519405033009E-01 -1.2924971675562E-01 + 36 3.5000000000000E-01 9.1088603712034E-01 -1.1962472046137E-01 + 37 3.6000000000000E-01 9.2639569667547E-01 -1.1093379401607E-01 + 38 3.7000000000000E-01 9.4175923146853E-01 -1.0330895351282E-01 + 39 3.8000000000000E-01 9.5700765795045E-01 -9.6865079597865E-02 + 40 3.9000000000000E-01 9.7216627213696E-01 -9.1698307806427E-02 + 41 4.0000000000000E-01 9.8725418731707E-01 -8.7884641756803E-02 + 42 4.1000000000000E-01 1.0022839498227E+00 -8.5478807071773E-02 + 43 4.2000000000000E-01 1.0172612378945E+00 -8.4513361110012E-02 + 44 4.3000000000000E-01 1.0321846477124E+00 -8.4998070614668E-02 + 45 4.4000000000000E-01 1.0470455696396E+00 -8.6919566257464E-02 + 46 4.5000000000000E-01 1.0618281566726E+00 -9.0241279807683E-02 + 47 4.6000000000000E-01 1.0765093860039E+00 -9.4903666327211E-02 + 48 4.7000000000000E-01 1.0910592135035E+00 -1.0082471042064E-01 + 49 4.8000000000000E-01 1.1054408198228E+00 -1.0790071219541E-01 + 50 4.9000000000000E-01 1.1196109457348E+00 -1.1600734524805E-01 + 51 5.0000000000000E-01 1.1335203132541E+00 -1.2500097572933E-01 + 52 5.1000000000000E-01 1.1471141280495E+00 -1.3472022839180E-01 + 53 5.2000000000000E-01 1.1603326576761E+00 -1.4498778252372E-01 + 54 5.3000000000000E-01 1.1731118792328E+00 -1.5561237786090E-01 + 55 5.4000000000000E-01 1.1853841891925E+00 -1.6639100797510E-01 + 56 5.5000000000000E-01 1.1970791673827E+00 -1.7711127629499E-01 + 57 5.6000000000000E-01 1.2081243864103E+00 -1.8755388785372E-01 + 58 5.7000000000000E-01 1.2184462572378E+00 -1.9749524809769E-01 + 59 5.8000000000000E-01 1.2279709011430E+00 -2.0671013865926E-01 + 60 5.9000000000000E-01 1.2366250379216E+00 -2.1497443890806E-01 + 61 6.0000000000000E-01 1.2443368799445E+00 -2.2206786136581E-01 + 62 6.1000000000000E-01 1.2510370215488E+00 -2.2777666870860E-01 + 63 6.2000000000000E-01 1.2566593132295E+00 -2.3189634009414E-01 + 64 6.3000000000000E-01 1.2611417102151E+00 -2.3423415494107E-01 + 65 6.4000000000000E-01 1.2644270852388E+00 -2.3461166305067E-01 + 66 6.5000000000000E-01 1.2664639956759E+00 -2.3286701109020E-01 + 67 6.6000000000000E-01 1.2672073956818E+00 -2.2885709694290E-01 + 68 6.7000000000000E-01 1.2666192845497E+00 -2.2245952525276E-01 + 69 6.8000000000000E-01 1.2646692831888E+00 -2.1357433963802E-01 + 70 6.9000000000000E-01 1.2613351314078E+00 -2.0212550948891E-01 + 71 7.0000000000000E-01 1.2566030995589E+00 -1.8806215197808E-01 + 72 7.1000000000000E-01 1.2504683090507E+00 -1.7135947286556E-01 + 73 7.2000000000000E-01 1.2429349572528E+00 -1.5201941284132E-01 + 74 7.3000000000000E-01 1.2340164433976E+00 -1.3007098948302E-01 + 75 7.4000000000000E-01 1.2237353932026E+00 -1.0557032837508E-01 + 76 7.5000000000000E-01 1.2121235810926E+00 -7.8600380500836E-02 + 77 7.6000000000000E-01 1.1992217500764E+00 -4.9270326640719E-02 + 78 7.7000000000000E-01 1.1850793305124E+00 -1.7714673143061E-02 + 79 7.8000000000000E-01 1.1697540601690E+00 1.5907952956873E-02 + 80 7.9000000000000E-01 1.1533115091423E+00 5.1416297956352E-02 + 81 8.0000000000000E-01 1.1358245143075E+00 8.8608249701278E-02 + 82 8.1000000000000E-01 1.1173725290545E+00 1.2726286177798E-01 + 83 8.2000000000000E-01 1.0980408950690E+00 1.6714261236960E-01 + 84 8.3000000000000E-01 1.0779200438615E+00 2.0799587360054E-01 + 85 8.4000000000000E-01 1.0571046366028E+00 2.4955956458546E-01 + 86 8.5000000000000E-01 1.0356926515927E+00 2.9156195908248E-01 + 87 8.6000000000000E-01 1.0137844293481E+00 3.3372561665236E-01 + 88 8.7000000000000E-01 9.9148168585317E-01 3.7577040456971E-01 + 89 8.8000000000000E-01 9.6888650494746E-01 4.1741657644119E-01 + 90 8.9000000000000E-01 9.4610032114398E-01 4.5838787257470E-01 + 91 9.0000000000000E-01 9.2322290435369E-01 4.9841460662669E-01 + 92 9.1000000000000E-01 9.0035135805101E-01 5.3723670293993E-01 + 93 9.2000000000000E-01 8.7757914234098E-01 5.7460664927221E-01 + 94 9.3000000000000E-01 8.5499513318318E-01 6.1029233031438E-01 + 95 9.4000000000000E-01 8.3268272869381E-01 6.4407970848687E-01 + 96 9.5000000000000E-01 8.1071901298647E-01 6.7577531998998E-01 + 97 9.6000000000000E-01 7.8917398743026E-01 7.0520855593946E-01 + 98 9.7000000000000E-01 7.6810987850514E-01 7.3223370063460E-01 + 99 9.8000000000000E-01 7.4758053062851E-01 7.5673170155295E-01 + 100 9.9000000000000E-01 7.2763089141933E-01 7.7861164852057E-01 + 101 1.0000000000000E+00 7.0829659586915E-01 7.9781194263759E-01 + 102 1.0100000000000E+00 6.8960365481276E-01 8.1430113890993E-01 + 103 1.0200000000000E+00 6.7156825194538E-01 8.2807845011992E-01 + 104 1.0300000000000E+00 6.5419665243330E-01 8.3917390321319E-01 + 105 1.0400000000000E+00 6.3748522492215E-01 8.4764814335042E-01 + 106 1.0500000000000E+00 6.2142057747563E-01 8.5359188472836E-01 + 107 1.0600000000000E+00 6.0597980669092E-01 8.5712501127014E-01 + 108 1.0700000000000E+00 5.9113085795341E-01 8.5839533426778E-01 + 109 1.0800000000000E+00 5.7683299351925E-01 8.5757701800560E-01 + 110 1.0900000000000E+00 5.6303736387466E-01 8.5486868822718E-01 + 111 1.1000000000000E+00 5.4968767661875E-01 8.5049124202117E-01 + 112 1.1100000000000E+00 5.3672095597565E-01 8.4468538121737E-01 + 113 1.1200000000000E+00 5.2406838496781E-01 8.3770889468903E-01 + 114 1.1300000000000E+00 5.1165622129068E-01 8.2983371799916E-01 + 115 1.1400000000000E+00 4.9940677703338E-01 8.2134280157060E-01 + 116 1.1500000000000E+00 4.8723945159552E-01 8.1252682098032E-01 + 117 1.1600000000000E+00 4.7507180647258E-01 8.0368076503468E-01 + 118 1.1700000000000E+00 4.6282067002458E-01 7.9510043896164E-01 + 119 1.1800000000000E+00 4.5040325991548E-01 7.8707892132675E-01 + 120 1.1900000000000E+00 4.3773831061728E-01 7.7990301413321E-01 + 121 1.2000000000000E+00 4.2474719321828E-01 7.7384972598479E-01 + 122 1.2100000000000E+00 4.1135501476151E-01 7.6918282817009E-01 + 123 1.2200000000000E+00 3.9749168446856E-01 7.6614952306123E-01 + 124 1.2300000000000E+00 3.8309293447398E-01 7.6497726331723E-01 + 125 1.2400000000000E+00 3.6810128310524E-01 7.6587075904436E-01 + 126 1.2500000000000E+00 3.5246692929054E-01 7.6900920830089E-01 + 127 1.2600000000000E+00 3.3614856734948E-01 7.7454378418099E-01 + 128 1.2700000000000E+00 3.1911411222513E-01 7.8259540915326E-01 + 129 1.2800000000000E+00 3.0134132613083E-01 7.9325284442623E-01 + 130 1.2900000000000E+00 2.8281833860326E-01 8.0657111889308E-01 + 131 1.3000000000000E+00 2.6354405307618E-01 8.2257031866142E-01 + 132 1.3100000000000E+00 2.4352843428823E-01 8.4123475439780E-01 + 133 1.3200000000000E+00 2.2279267210696E-01 8.6251251972444E-01 + 134 1.3300000000000E+00 2.0136921868648E-01 8.8631544971141E-01 + 135 1.3400000000000E+00 1.7930169724588E-01 9.1251948421111E-01 + 136 1.3500000000000E+00 1.5664468215767E-01 9.4096543638736E-01 + 137 1.3600000000000E+00 1.3346335144636E-01 9.7146016237570E-01 + 138 1.3700000000000E+00 1.0983301421506E-01 1.0037781235791E+00 + 139 1.3800000000000E+00 8.5838516906744E-02 1.0376633287647E+00 + 140 1.3900000000000E+00 6.1573533670679E-02 1.0728316388731E+00 + 141 1.4000000000000E+00 3.7139747412047E-02 1.1089734133753E+00 + 142 1.4100000000000E+00 1.2645929358662E-02 1.1457564731050E+00 + 143 1.4200000000000E+00 -1.1793073854096E-02 1.1828293508639E+00 + 144 1.4300000000000E+00 -3.6057435495273E-02 1.2198247977350E+00 + 145 1.4400000000000E+00 -6.0023515381761E-02 1.2563635100004E+00 + 146 1.4500000000000E+00 -8.3565085925359E-02 1.2920580388944E+00 + 147 1.4600000000000E+00 -1.0655460490848E-01 1.3265168431204E+00 + 148 1.4700000000000E+00 -1.2886452170802E-01 1.3593484422031E+00 + 149 1.4800000000000E+00 -1.5036860321538E-01 1.3901656273089E+00 + 150 1.4900000000000E+00 -1.7094326537695E-01 1.4185896851977E+00 + 151 1.5000000000000E+00 -1.9046889610512E-01 1.4442545904611E+00 + 152 1.5100000000000E+00 -2.0883115528847E-01 1.4668111211797E+00 + 153 1.5200000000000E+00 -2.2592223776103E-01 1.4859308535818E+00 + 154 1.5300000000000E+00 -2.4164208537653E-01 1.5013099922237E+00 + 155 1.5400000000000E+00 -2.5589953476796E-01 1.5126729936112E+00 + 156 1.5500000000000E+00 -2.6861338795561E-01 1.5197759430451E+00 + 157 1.5600000000000E+00 -2.7971339368934E-01 1.5224096467753E+00 + 158 1.5700000000000E+00 -2.8914112826794E-01 1.5204024042646E+00 + 159 1.5800000000000E+00 -2.9685076556069E-01 1.5136224284766E+00 + 160 1.5900000000000E+00 -3.0280972705376E-01 1.5019798855676E+00 + 161 1.6000000000000E+00 -3.0699920394537E-01 1.4854285291544E+00 + 162 1.6100000000000E+00 -3.0941454460649E-01 1.4639669084080E+00 + 163 1.6200000000000E+00 -3.1006550209501E-01 1.4376391335369E+00 + 164 1.6300000000000E+00 -3.0897633784683E-01 1.4065351867456E+00 + 165 1.6400000000000E+00 -3.0618577914674E-01 1.3707907714046E+00 + 166 1.6500000000000E+00 -3.0174682950314E-01 1.3305866969482E+00 + 167 1.6600000000000E+00 -2.9572643257876E-01 1.2861478018175E+00 + 168 1.6700000000000E+00 -2.8820499186509E-01 1.2377414215853E+00 + 169 1.6800000000000E+00 -2.7927574980305E-01 1.1856754141546E+00 + 170 1.6900000000000E+00 -2.6904403153899E-01 1.1302957585822E+00 + 171 1.7000000000000E+00 -2.5762635993983E-01 1.0719837485787E+00 + 172 1.7100000000000E+00 -2.4514944986453E-01 1.0111528060387E+00 + 173 1.7200000000000E+00 -2.3174909098254E-01 9.4824494400473E-01 + 174 1.7300000000000E+00 -2.1756892963152E-01 8.8372691223362E-01 + 175 1.7400000000000E+00 -2.0275916130183E-01 8.1808606195443E-01 + 176 1.7500000000000E+00 -1.8747514631342E-01 7.5182596947144E-01 + 177 1.7600000000000E+00 -1.7187596209956E-01 6.8546186091191E-01 + 178 1.7700000000000E+00 -1.5612290622350E-01 6.1951588264229E-01 + 179 1.7800000000000E+00 -1.4037796482060E-01 5.5451226363910E-01 + 180 1.7900000000000E+00 -1.2480226157110E-01 4.9097241738319E-01 + 181 1.8000000000000E+00 -1.0955450051568E-01 4.2941002464911E-01 + 182 1.8100000000000E+00 -9.4789438773465E-02 3.7032621736759E-01 + 183 1.8200000000000E+00 -8.0656324284123E-02 3.1420462429227E-01 + 184 1.8300000000000E+00 -6.7297505837702E-02 2.6150705383035E-01 + 185 1.8400000000000E+00 -5.4849084202917E-02 2.1267590243222E-01 + 186 1.8500000000000E+00 -4.3437508052910E-02 1.6812240181028E-01 + 187 1.8600000000000E+00 -3.3174898028252E-02 1.2821091056832E-01 + 188 1.8700000000000E+00 -2.4161069616334E-02 9.3266495933668E-02 + 189 1.8800000000000E+00 -1.6482323691684E-02 6.3570970912343E-02 + 190 1.8900000000000E+00 -1.0210609454547E-02 3.9360255899480E-02 + 191 1.9000000000000E+00 -5.4048638966018E-03 2.0830072751187E-02 + 192 1.9100000000000E+00 -2.0858734062744E-03 8.0393670034514E-03 + 193 1.9200000000000E+00 -3.6980760350374E-04 1.4257547580075E-03 + 194 1.9300000000000E+00 4.8086080050191E-05 -1.8554054000548E-04 + 195 1.9400000000000E+00 -9.0394501798162E-06 3.4860632451168E-05 + 196 1.9500 0. -0. + 197 1.9600 0. -0. + 198 1.9700 0. -0. + 199 1.9800 0. 0. + 200 1.9900 0. 0. + 201 2.0000 0. 0. + 202 2.0100 0. 0. + 203 2.0200 0. 0. + 204 2.0300 0. 0. + 205 2.0400 0. 0. + 206 2.0500 0. 0. + 207 2.0600 0. 0. + 208 2.0700 0. 0. + 209 2.0800 0. 0. + 210 2.0900 0. 0. + 211 2.1000 0. 0. + 212 2.1100 0. 0. + 213 2.1200 0. 0. + 214 2.1300 0. 0. + 215 2.1400 0. 0. + 216 2.1500 0. 0. + 217 2.1600 0. 0. + 218 2.1700 0. 0. + 219 2.1800 0. 0. + 220 2.1900 0. 0. + 221 2.2000 0. 0. + 222 2.2100 0. 0. + 223 2.2200 0. 0. + 224 2.2300 0. 0. + 225 2.2400 0. 0. + 226 2.2500 0. 0. + 227 2.2600 0. 0. + 228 2.2700 0. 0. + 229 2.2800 0. 0. + 230 2.2900 0. 0. + 231 2.3000 0. 0. + 232 2.3100 0. 0. + 233 2.3200 0. 0. + 234 2.3300 0. 0. + 235 2.3400 0. 0. + 236 2.3500 0. 0. + 237 2.3600 0. 0. + 238 2.3700 0. 0. + 239 2.3800 0. 0. + 240 2.3900 0. 0. + 241 2.4000 0. 0. + 242 2.4100 0. 0. + 243 2.4200 0. 0. + 244 2.4300 0. 0. + 245 2.4400 0. 0. + 246 2.4500 0. 0. + 247 2.4600 0. 0. + 248 2.4700 0. 0. + 249 2.4800 0. 0. + 250 2.4900 0. 0. + 251 2.5000 0. 0. + 252 2.5100 0. 0. + 253 2.5200 0. 0. + 254 2.5300 0. 0. + 255 2.5400 0. 0. + 256 2.5500 0. 0. + 257 2.5600 0. 0. + 258 2.5700 0. 0. + 259 2.5800 0. 0. + 260 2.5900 0. 0. + 261 2.6000 0. 0. + 262 2.6100 0. 0. + 263 2.6200 0. 0. + 264 2.6300 0. 0. + 265 2.6400 0. 0. + 266 2.6500 0. 0. + 267 2.6600 0. 0. + 268 2.6700 0. 0. + 269 2.6800 0. 0. + 270 2.6900 0. 0. + 271 2.7000 0. 0. + 272 2.7100 0. 0. + 273 2.7200 0. 0. + 274 2.7300 0. 0. + 275 2.7400 0. 0. + 276 2.7500 0. 0. + 277 2.7600 0. 0. + 278 2.7700 0. 0. + 279 2.7800 0. 0. + 280 2.7900 0. 0. + 281 2.8000 0. 0. + 282 2.8100 0. 0. + 283 2.8200 0. 0. + 284 2.8300 0. 0. + 285 2.8400 0. 0. + 286 2.8500 0. 0. + 287 2.8600 0. 0. + 288 2.8700 0. 0. + 289 2.8800 0. 0. + 290 2.8900 0. 0. + 291 2.9000 0. 0. + 292 2.9100 0. 0. + 293 2.9200 0. 0. + 294 2.9300 0. 0. + 295 2.9400 0. 0. + 296 2.9500 0. 0. + 297 2.9600 0. 0. + 298 2.9700 0. 0. + 299 2.9800 0. 0. + 300 2.9900 0. 0. + 301 3.0000 0. 0. + 302 3.0100 0. 0. + 303 3.0200 0. 0. + 304 3.0300 0. 0. + 305 3.0400 0. 0. + 306 3.0500 0. 0. + 307 3.0600 0. 0. + 308 3.0700 0. 0. + 309 3.0800 0. 0. + 310 3.0900 0. 0. + 311 3.1000 0. 0. + 312 3.1100 0. 0. + 313 3.1200 0. 0. + 314 3.1300 0. 0. + 315 3.1400 0. 0. + 316 3.1500 0. 0. + 317 3.1600 0. 0. + 318 3.1700 0. 0. + 319 3.1800 0. 0. + 320 3.1900 0. 0. + 321 3.2000 0. 0. + 322 3.2100 0. 0. + 323 3.2200 0. 0. + 324 3.2300 0. 0. + 325 3.2400 0. 0. + 326 3.2500 0. 0. + 327 3.2600 0. 0. + 328 3.2700 0. 0. + 329 3.2800 0. 0. + 330 3.2900 0. 0. + 331 3.3000 0. 0. + 332 3.3100 0. 0. + 333 3.3200 0. 0. + 334 3.3300 0. 0. + 335 3.3400 0. 0. + 336 3.3500 0. 0. + 337 3.3600 0. 0. + 338 3.3700 0. 0. + 339 3.3800 0. 0. + 340 3.3900 0. 0. + 341 3.4000 0. 0. + 342 3.4100 0. 0. + 343 3.4200 0. 0. + 344 3.4300 0. 0. + 345 3.4400 0. 0. + 346 3.4500 0. 0. + 347 3.4600 0. 0. + 348 3.4700 0. 0. + 349 3.4800 0. 0. + 350 3.4900 0. 0. + 351 3.5000 0. 0. + 352 3.5100 0. 0. + 353 3.5200 0. 0. + 354 3.5300 0. 0. + 355 3.5400 0. 0. + 356 3.5500 0. 0. + 357 3.5600 0. 0. + 358 3.5700 0. 0. + 359 3.5800 0. 0. + 360 3.5900 0. 0. + 361 3.6000 0. 0. + 362 3.6100 0. 0. + 363 3.6200 0. 0. + 364 3.6300 0. 0. + 365 3.6400 0. 0. + 366 3.6500 0. 0. + 367 3.6600 0. 0. + 368 3.6700 0. 0. + 369 3.6800 0. 0. + 370 3.6900 0. 0. + 371 3.7000 0. 0. + 372 3.7100 0. 0. + 373 3.7200 0. 0. + 374 3.7300 0. 0. + 375 3.7400 0. 0. + 376 3.7500 0. 0. + 377 3.7600 0. 0. + 378 3.7700 0. 0. + 379 3.7800 0. 0. + 380 3.7900 0. 0. + 381 3.8000 0. 0. + 382 3.8100 0. 0. + 383 3.8200 0. 0. + 384 3.8300 0. 0. + 385 3.8400 0. 0. + 386 3.8500 0. 0. + 387 3.8600 0. 0. + 388 3.8700 0. 0. + 389 3.8800 0. 0. + 390 3.8900 0. 0. + 391 3.9000 0. 0. + 392 3.9100 0. 0. + 393 3.9200 0. 0. + 394 3.9300 0. 0. + 395 3.9400 0. 0. + 396 3.9500 0. 0. + 397 3.9600 0. 0. + 398 3.9700 0. 0. + 399 3.9800 0. 0. + 400 3.9900 0. 0. + 401 4.0000 0. 0. + 402 4.0100 0. 0. + 403 4.0200 0. 0. + 404 4.0300 0. 0. + 405 4.0400 0. 0. + 406 4.0500 0. 0. + 407 4.0600 0. 0. + 408 4.0700 0. 0. + 409 4.0800 0. 0. + 410 4.0900 0. 0. + 411 4.1000 0. 0. + 412 4.1100 0. 0. + 413 4.1200 0. 0. + 414 4.1300 0. 0. + 415 4.1400 0. 0. + 416 4.1500 0. 0. + 417 4.1600 0. 0. + 418 4.1700 0. 0. + 419 4.1800 0. 0. + 420 4.1900 0. 0. + 421 4.2000 0. 0. + 422 4.2100 0. 0. + 423 4.2200 0. 0. + 424 4.2300 0. 0. + 425 4.2400 0. 0. + 426 4.2500 0. 0. + 427 4.2600 0. 0. + 428 4.2700 0. 0. + 429 4.2800 0. 0. + 430 4.2900 0. 0. + 431 4.3000 0. 0. + 432 4.3100 0. 0. + 433 4.3200 0. 0. + 434 4.3300 0. 0. + 435 4.3400 0. 0. + 436 4.3500 0. 0. + 437 4.3600 0. 0. + 438 4.3700 0. 0. + 439 4.3800 0. 0. + 440 4.3900 0. 0. + 441 4.4000 0. 0. + 442 4.4100 0. 0. + 443 4.4200 0. 0. + 444 4.4300 0. 0. + 445 4.4400 0. 0. + 446 4.4500 0. 0. + 447 4.4600 0. 0. + 448 4.4700 0. 0. + 449 4.4800 0. 0. + 450 4.4900 0. 0. + 451 4.5000 0. 0. + 452 4.5100 0. 0. + 453 4.5200 0. 0. + 454 4.5300 0. 0. + 455 4.5400 0. 0. + 456 4.5500 0. 0. + 457 4.5600 0. 0. + 458 4.5700 0. 0. + 459 4.5800 0. 0. + 460 4.5900 0. 0. + 461 4.6000 0. 0. + 462 4.6100 0. 0. + 463 4.6200 0. 0. + 464 4.6300 0. 0. + 465 4.6400 0. 0. + 466 4.6500 0. 0. + 467 4.6600 0. 0. + 468 4.6700 0. 0. + 469 4.6800 0. 0. + 470 4.6900 0. 0. + 471 4.7000 0. 0. + 472 4.7100 0. 0. + 473 4.7200 0. 0. + 474 4.7300 0. 0. + 475 4.7400 0. 0. + 476 4.7500 0. 0. + 477 4.7600 0. 0. + 478 4.7700 0. 0. + 479 4.7800 0. 0. + 480 4.7900 0. 0. + 481 4.8000 0. 0. + 482 4.8100 0. 0. + 483 4.8200 0. 0. + 484 4.8300 0. 0. + 485 4.8400 0. 0. + 486 4.8500 0. 0. + 487 4.8600 0. 0. + 488 4.8700 0. 0. + 489 4.8800 0. 0. + 490 4.8900 0. 0. + 491 4.9000 0. 0. + 492 4.9100 0. 0. + 493 4.9200 0. 0. + 494 4.9300 0. 0. + 495 4.9400 0. 0. + 496 4.9500 0. 0. + 497 4.9600 0. 0. + 498 4.9700 0. 0. + 499 4.9800 0. 0. + 500 4.9900 0. 0. + 501 5.0000 0. 0. + 502 5.0100 0. 0. + 503 5.0200 0. 0. + 504 5.0300 0. 0. + 505 5.0400 0. 0. + 506 5.0500 0. 0. + 507 5.0600 0. 0. + 508 5.0700 0. 0. + 509 5.0800 0. 0. + 510 5.0900 0. 0. + 511 5.1000 0. 0. + 512 5.1100 0. 0. + 513 5.1200 0. 0. + 514 5.1300 0. 0. + 515 5.1400 0. 0. + 516 5.1500 0. 0. + 517 5.1600 0. 0. + 518 5.1700 0. 0. + 519 5.1800 0. 0. + 520 5.1900 0. 0. + 521 5.2000 0. 0. + 522 5.2100 0. 0. + 523 5.2200 0. 0. + 524 5.2300 0. 0. + 525 5.2400 0. 0. + 526 5.2500 0. 0. + 527 5.2600 0. 0. + 528 5.2700 0. 0. + 529 5.2800 0. 0. + 530 5.2900 0. 0. + 531 5.3000 0. 0. + 532 5.3100 0. 0. + 533 5.3200 0. 0. + 534 5.3300 0. 0. + 535 5.3400 0. 0. + 536 5.3500 0. 0. + 537 5.3600 0. 0. + 538 5.3700 0. 0. + 539 5.3800 0. 0. + 540 5.3900 0. 0. + 541 5.4000 0. 0. + 542 5.4100 0. 0. + 543 5.4200 0. 0. + 544 5.4300 0. 0. + 545 5.4400 0. 0. + 546 5.4500 0. 0. + 547 5.4600 0. 0. + 548 5.4700 0. 0. + 549 5.4800 0. 0. + 550 5.4900 0. 0. + 551 5.5000 0. 0. + 552 5.5100 0. 0. + 553 5.5200 0. 0. + 554 5.5300 0. 0. + 555 5.5400 0. 0. + 556 5.5500 0. 0. + 557 5.5600 0. 0. + 558 5.5700 0. 0. + 559 5.5800 0. 0. + 560 5.5900 0. 0. + 561 5.6000 0. 0. + 562 5.6100 0. 0. + 563 5.6200 0. 0. + 564 5.6300 0. 0. + 565 5.6400 0. 0. + 566 5.6500 0. 0. + 567 5.6600 0. 0. + 568 5.6700 0. 0. + 569 5.6800 0. 0. + 570 5.6900 0. 0. + 571 5.7000 0. 0. + 572 5.7100 0. 0. + 573 5.7200 0. 0. + 574 5.7300 0. 0. + 575 5.7400 0. 0. + 576 5.7500 0. 0. + 577 5.7600 0. 0. + 578 5.7700 0. 0. + 579 5.7800 0. 0. + 580 5.7900 0. 0. + 581 5.8000 0. 0. + 582 5.8100 0. 0. + 583 5.8200 0. 0. + 584 5.8300 0. 0. + 585 5.8400 0. 0. + 586 5.8500 0. 0. + 587 5.8600 0. 0. + 588 5.8700 0. 0. + 589 5.8800 0. 0. + 590 5.8900 0. 0. + 591 5.9000 0. 0. + 592 5.9100 0. 0. + 593 5.9200 0. 0. + 594 5.9300 0. 0. + 595 5.9400 0. 0. + 596 5.9500 0. 0. + 597 5.9600 0. 0. + 598 5.9700 0. 0. + 599 5.9800 0. 0. + 600 5.9900 0. 0. + 1 2.0252822697396E+00 3.7854215469311E-01 + 1 0.0000000000000E+00 3.5192408882889E-09 -2.8668541776633E-09 + 2 1.0000000000000E-02 2.5161059672502E-04 -4.6742789304119E-04 + 3 2.0000000000000E-02 9.9865782344347E-04 -1.8622047231846E-03 + 4 3.0000000000000E-02 2.2179236096426E-03 -4.1619227322192E-03 + 5 4.0000000000000E-02 3.8711612651851E-03 -7.3296100120759E-03 + 6 5.0000000000000E-02 5.9057637460695E-03 -1.1314286436412E-02 + 7 6.0000000000000E-02 8.2556855727425E-03 -1.6051730840245E-02 + 8 7.0000000000000E-02 1.0842604971830E-02 -2.1465448506370E-02 + 9 8.0000000000000E-02 1.3577309292921E-02 -2.7467825150430E-02 + 10 9.0000000000000E-02 1.6361283465063E-02 -3.3961450919219E-02 + 11 1.0000000000000E-01 1.9088478248363E-02 -4.0840595466017E-02 + 12 1.1000000000000E-01 2.1647232345852E-02 -4.7992812976321E-02 + 13 1.2000000000000E-01 2.3922320107120E-02 -5.5300654117640E-02 + 14 1.3000000000000E-01 2.5797094610452E-02 -6.2643460304570E-02 + 15 1.4000000000000E-01 2.7155694381738E-02 -6.9899214427270E-02 + 16 1.5000000000000E-01 2.7885280918135E-02 -7.6946421305477E-02 + 17 1.6000000000000E-01 2.7878273547995E-02 -8.3665990614220E-02 + 18 1.7000000000000E-01 2.7034547986082E-02 -8.9943094889061E-02 + 19 1.8000000000000E-01 2.5263565237922E-02 -9.5668975461157E-02 + 20 1.9000000000000E-01 2.2486398266713E-02 -1.0074266979300E-01 + 21 2.0000000000000E-01 1.8637625051628E-02 -1.0507263467707E-01 + 22 2.1000000000000E-01 1.3667058322520E-02 -1.0857824110936E-01 + 23 2.2000000000000E-01 7.5412843318327E-03 -1.1119111834026E-01 + 24 2.3000000000000E-01 2.4498549343067E-04 -1.1285632661494E-01 + 25 2.4000000000000E-01 -8.2179754522273E-03 -1.1353334041716E-01 + 26 2.5000000000000E-01 -1.7823728933435E-02 -1.1319682659510E-01 + 27 2.6000000000000E-01 -2.8527845453814E-02 -1.1183720453966E-01 + 28 2.7000000000000E-01 -4.0265067987568E-02 -1.0946097856956E-01 + 29 2.8000000000000E-01 -5.2949338079220E-02 -1.0609083581147E-01 + 30 2.9000000000000E-01 -6.6474119864881E-02 -1.0176550610738E-01 + 31 3.0000000000000E-01 -8.0713022149761E-02 -9.6539383789708E-02 + 32 3.1000000000000E-01 -9.5520714565304E-02 -9.0481914494603E-02 + 33 3.2000000000000E-01 -1.1073412974428E-01 -8.3676753488510E-02 + 34 3.3000000000000E-01 -1.2617393944864E-01 -7.6220705218914E-02 + 35 3.4000000000000E-01 -1.4164628871717E-01 -6.8222456921831E-02 + 36 3.5000000000000E-01 -1.5694476842033E-01 -5.9801122083963E-02 + 37 3.6000000000000E-01 -1.7185260316943E-01 -5.1084612325116E-02 + 38 3.7000000000000E-01 -1.8614502837245E-01 -4.2207858798197E-02 + 39 3.8000000000000E-01 -1.9959182740464E-01 -3.3310906464175E-02 + 40 3.9000000000000E-01 -2.1195999740719E-01 -2.4536906556018E-02 + 41 4.0000000000000E-01 -2.2301651017702E-01 -1.6030034170428E-02 + 42 4.1000000000000E-01 -2.3253113299460E-01 -7.9333591956754E-03 + 43 4.2000000000000E-01 -2.4027927307890E-01 -3.8669967844523E-04 + 44 4.3000000000000E-01 -2.4604480867715E-01 6.4755127614856E-03 + 45 4.4000000000000E-01 -2.4962286960361E-01 1.2526325752306E-02 + 46 4.5000000000000E-01 -2.5082253034214E-01 1.7648287804730E-02 + 47 4.6000000000000E-01 -2.4946937962016E-01 2.1735370032625E-02 + 48 4.7000000000000E-01 -2.4540793163989E-01 2.4694760320779E-02 + 49 4.8000000000000E-01 -2.3850384590186E-01 2.6448503771036E-02 + 50 4.9000000000000E-01 -2.2864592475575E-01 2.6934965092674E-02 + 51 5.0000000000000E-01 -2.1574786043820E-01 2.6110090779802E-02 + 52 5.1000000000000E-01 -1.9974970637430E-01 2.3948451411019E-02 + 53 5.2000000000000E-01 -1.8061905089160E-01 2.0444047183362E-02 + 54 5.3000000000000E-01 -1.5835187518027E-01 1.5610862818542E-02 + 55 5.4000000000000E-01 -1.3297308128446E-01 9.4831612162033E-03 + 56 5.5000000000000E-01 -1.0453668007707E-01 2.1155086344941E-03 + 57 5.6000000000000E-01 -7.3125633499344E-02 -6.4174722910978E-03 + 58 5.7000000000000E-01 -3.8851349783511E-02 -1.6021621770399E-02 + 59 5.8000000000000E-01 -1.8528348614068E-03 -2.6584030761473E-02 + 60 5.9000000000000E-01 3.7704492361853E-02 -3.7974090368325E-02 + 61 6.0000000000000E-01 7.9630308782664E-02 -5.0044791988226E-02 + 62 6.1000000000000E-01 1.2371120355456E-01 -6.2634264016313E-02 + 63 6.2000000000000E-01 1.6971278175900E-01 -7.5567527626511E-02 + 64 6.3000000000000E-01 2.1738203096579E-01 -8.8658451062811E-02 + 65 6.4000000000000E-01 2.6644992278769E-01 -1.0171187903543E-01 + 66 6.5000000000000E-01 3.1663421830214E-01 -1.1452591126194E-01 + 67 6.6000000000000E-01 3.6764244336473E-01 -1.2689430195984E-01 + 68 6.7000000000000E-01 4.1917499741257E-01 -1.3860895021608E-01 + 69 6.8000000000000E-01 4.7092835738675E-01 -1.4946244965819E-01 + 70 6.9000000000000E-01 5.2259833691915E-01 -1.5925066475370E-01 + 71 7.0000000000000E-01 5.7388335995299E-01 -1.6777530038706E-01 + 72 7.1000000000000E-01 6.2448770751468E-01 -1.7484643111791E-01 + 73 7.2000000000000E-01 6.7412469643592E-01 -1.8028495671897E-01 + 74 7.3000000000000E-01 7.2251974944185E-01 -1.8392495122600E-01 + 75 7.4000000000000E-01 7.6941331716943E-01 -1.8561587380156E-01 + 76 7.5000000000000E-01 8.1456361434796E-01 -1.8522461120910E-01 + 77 7.6000000000000E-01 8.5774913454328E-01 -1.8263732359661E-01 + 78 7.7000000000000E-01 8.9877091051284E-01 -1.7776106757937E-01 + 79 7.8000000000000E-01 9.3745449031090E-01 -1.7052517326207E-01 + 80 7.9000000000000E-01 9.7365160278241E-01 -1.6088235481979E-01 + 81 8.0000000000000E-01 1.0072414899502E+00 -1.4880953752987E-01 + 82 8.1000000000000E-01 1.0381318879833E+00 -1.3430838767091E-01 + 83 8.2000000000000E-01 1.0662596428847E+00 -1.1740553543922E-01 + 84 8.3000000000000E-01 1.0915909516950E+00 -9.8152484928225E-02 + 85 8.4000000000000E-01 1.1141212248228E+00 -7.6625209225166E-02 + 86 8.5000000000000E-01 1.1338745700094E+00 -5.2923432749532E-02 + 87 8.6000000000000E-01 1.1509029033702E+00 -2.7169607037882E-02 + 88 8.7000000000000E-01 1.1652846978415E+00 4.9240978352701E-04 + 89 8.8000000000000E-01 1.1771233841593E+00 2.9898955655427E-02 + 90 8.9000000000000E-01 1.1865454241252E+00 6.0868431394778E-02 + 91 9.0000000000000E-01 1.1936980803236E+00 9.3203410083351E-02 + 92 9.1000000000000E-01 1.1987469105784E+00 1.2669296411172E-01 + 93 9.2000000000000E-01 1.2018730192313E+00 1.6111518189483E-01 + 94 9.3000000000000E-01 1.2032701007194E+00 1.9623984354821E-01 + 95 9.4000000000000E-01 1.2031413139028E+00 2.3183122245750E-01 + 96 9.5000000000000E-01 1.2016960280798E+00 2.6765097772194E-01 + 97 9.6000000000000E-01 1.1991464836076E+00 3.0346110093278E-01 + 98 9.7000000000000E-01 1.1957044114868E+00 3.3902687968433E-01 + 99 9.8000000000000E-01 1.1915776571416E+00 3.7411983962539E-01 + 100 9.9000000000000E-01 1.1869668539259E+00 4.0852062675395E-01 + 101 1.0000000000000E+00 1.1820621915934E+00 4.4202179204497E-01 + 102 1.0100000000000E+00 1.1770403240965E+00 4.7443044137597E-01 + 103 1.0200000000000E+00 1.1720614596156E+00 5.0557071507614E-01 + 104 1.0300000000000E+00 1.1672666736999E+00 5.3528606325410E-01 + 105 1.0400000000000E+00 1.1627754838283E+00 5.6344128533888E-01 + 106 1.0500000000000E+00 1.1586837206161E+00 5.8992430497694E-01 + 107 1.0600000000000E+00 1.1550617273218E+00 6.1464765452994E-01 + 108 1.0700000000000E+00 1.1519529153104E+00 6.3754964687542E-01 + 109 1.0800000000000E+00 1.1493726987224E+00 6.5859521599882E-01 + 110 1.0900000000000E+00 1.1473078268723E+00 6.7777641191021E-01 + 111 1.1000000000000E+00 1.1457161278768E+00 6.9511253970310E-01 + 112 1.1100000000000E+00 1.1445266717827E+00 7.1064993701819E-01 + 113 1.1200000000000E+00 1.1436403560726E+00 7.2446138874244E-01 + 114 1.1300000000000E+00 1.1429309109495E+00 7.3664518240423E-01 + 115 1.1400000000000E+00 1.1422463163121E+00 7.4732381235056E-01 + 116 1.1500000000000E+00 1.1414106168820E+00 7.5664234537420E-01 + 117 1.1600000000000E+00 1.1402261166304E+00 7.6476646491303E-01 + 118 1.1700000000000E+00 1.1384759285133E+00 7.7188021523975E-01 + 119 1.1800000000000E+00 1.1359268506497E+00 7.7818347112162E-01 + 120 1.1900000000000E+00 1.1323325355253E+00 7.8388916221289E-01 + 121 1.2000000000000E+00 1.1274369146150E+00 7.8922028490413E-01 + 122 1.2100000000000E+00 1.1209778370947E+00 7.9440673742095E-01 + 123 1.2200000000000E+00 1.1126908780392E+00 7.9968201663914E-01 + 124 1.2300000000000E+00 1.1023132687962E+00 8.0527981727843E-01 + 125 1.2400000000000E+00 1.0895879000655E+00 8.1143057586462E-01 + 126 1.2500000000000E+00 1.0742673466654E+00 8.1835800305473E-01 + 127 1.2600000000000E+00 1.0561178620466E+00 8.2627564859578E-01 + 128 1.2700000000000E+00 1.0349232903340E+00 8.3538354331968E-01 + 129 1.2800000000000E+00 1.0104888440525E+00 8.4586496215210E-01 + 130 1.2900000000000E+00 9.8264469671770E-01 8.5788335114711E-01 + 131 1.3000000000000E+00 9.5124934115110E-01 8.7157946003532E-01 + 132 1.3100000000000E+00 9.1619266668700E-01 8.8706871972600E-01 + 133 1.3200000000000E+00 8.7739871134190E-01 9.0443890165578E-01 + 134 1.3300000000000E+00 8.3482804852123E-01 9.2374809282378E-01 + 135 1.3400000000000E+00 7.8847977186185E-01 9.4502301686964E-01 + 136 1.3500000000000E+00 7.3839304633482E-01 9.6825772764703E-01 + 137 1.3600000000000E+00 6.8464819868518E-01 9.9341269748984E-01 + 138 1.3700000000000E+00 6.2736732565523E-01 1.0204143177659E+00 + 139 1.3800000000000E+00 5.6671440408884E-01 1.0491548244817E+00 + 140 1.3900000000000E+00 5.0289489295456E-01 1.0794926566356E+00 + 141 1.4000000000000E+00 4.3615482340259E-01 1.1112532498379E+00 + 142 1.4100000000000E+00 3.6677937922619E-01 1.1442302624066E+00 + 143 1.4200000000000E+00 2.9509097631907E-01 1.1781872258599E+00 + 144 1.4300000000000E+00 2.2144685593879E-01 1.2128596064668E+00 + 145 1.4400000000000E+00 1.4623621268450E-01 1.2479572593542E+00 + 146 1.4500000000000E+00 6.9876883965658E-02 1.2831672517157E+00 + 147 1.4600000000000E+00 -7.1883665937190E-03 1.3181570268917E+00 + 148 1.4700000000000E+00 -8.4495934109491E-02 1.3525778766616E+00 + 149 1.4800000000000E+00 -1.6156578314722E-01 1.3860686849806E+00 + 150 1.4900000000000E+00 -2.3790613716809E-01 1.4182599026983E+00 + 151 1.5000000000000E+00 -3.1301839579664E-01 1.4487777095409E+00 + 152 1.5100000000000E+00 -3.8640222568218E-01 1.4772483168947E+00 + 153 1.5200000000000E+00 -4.5756076802719E-01 1.5033023626933E+00 + 154 1.5300000000000E+00 -5.2600590381452E-01 1.5265793480492E+00 + 155 1.5400000000000E+00 -5.9126351641844E-01 1.5467320641935E+00 + 156 1.5500000000000E+00 -6.5287869063882E-01 1.5634309578062E+00 + 157 1.5600000000000E+00 -7.1042078727687E-01 1.5763683829572E+00 + 158 1.5700000000000E+00 -7.6348833317442E-01 1.5852626886273E+00 + 159 1.5800000000000E+00 -8.1171366816437E-01 1.5898620921410E+00 + 160 1.5900000000000E+00 -8.5476729261153E-01 1.5899482907999E+00 + 161 1.6000000000000E+00 -8.9236186214186E-01 1.5853397665502E+00 + 162 1.6100000000000E+00 -9.2425577973096E-01 1.5758947416050E+00 + 163 1.6200000000000E+00 -9.5025633951191E-01 1.5615137465584E+00 + 164 1.6300000000000E+00 -9.7022238142921E-01 1.5421417666258E+00 + 165 1.6400000000000E+00 -9.8406642112848E-01 1.5177699361599E+00 + 166 1.6500000000000E+00 -9.9175622522692E-01 1.4884367565244E+00 + 167 1.6600000000000E+00 -9.9331580822361E-01 1.4542288176325E+00 + 168 1.6700000000000E+00 -9.8882583376341E-01 1.4152810089759E+00 + 169 1.6800000000000E+00 -9.7842340966356E-01 1.3717762116816E+00 + 170 1.6900000000000E+00 -9.6230127297789E-01 1.3239444689856E+00 + 171 1.7000000000000E+00 -9.4070636832662E-01 1.2720616384397E+00 + 172 1.7100000000000E+00 -9.1393782967989E-01 1.2164475350868E+00 + 173 1.7200000000000E+00 -8.8234438266779E-01 1.1574635807000E+00 + 174 1.7300000000000E+00 -8.4632119121563E-01 1.0955099798940E+00 + 175 1.7400000000000E+00 -8.0630617879186E-01 1.0310224494310E+00 + 176 1.7500000000000E+00 -7.6277586073492E-01 9.6446853228353E-01 + 177 1.7600000000000E+00 -7.1624072989748E-01 8.9634353291696E-01 + 178 1.7700000000000E+00 -6.6724024318180E-01 8.2716611476997E-01 + 179 1.7800000000000E+00 -6.1633746133891E-01 7.5747360497771E-01 + 180 1.7900000000000E+00 -5.6411339861788E-01 6.8781705494319E-01 + 181 1.8000000000000E+00 -5.1116114245251E-01 6.1875610847059E-01 + 182 1.8100000000000E+00 -4.5807980624056E-01 5.5085373138829E-01 + 183 1.8200000000000E+00 -4.0546837678240E-01 4.8467085128566E-01 + 184 1.8300000000000E+00 -3.5391955582456E-01 4.2076102485343E-01 + 185 1.8400000000000E+00 -3.0401353002782E-01 3.5966487612878E-01 + 186 1.8500000000000E+00 -2.5631187752900E-01 3.0190461594386E-01 + 187 1.8600000000000E+00 -2.1135381630777E-01 2.4798167459996E-01 + 188 1.8700000000000E+00 -1.6965049781578E-01 1.9837131518899E-01 + 189 1.8800000000000E+00 -1.3167245017664E-01 1.5350792134018E-01 + 190 1.8900000000000E+00 -9.7849074849526E-02 1.1378786022816E-01 + 191 1.9000000000000E+00 -6.8564234590286E-02 7.9565667633433E-02 + 192 1.9100000000000E+00 -4.4152243907078E-02 5.1150583225683E-02 + 193 1.9200000000000E+00 -2.4902826628267E-02 2.8813302764518E-02 + 194 1.9300000000000E+00 -1.0976118325706E-02 1.2688635723805E-02 + 195 1.9400000000000E+00 -2.7485814407191E-03 3.1758001975503E-03 + 196 1.9500000000000E+00 2.6288052426677E-05 -3.0443901718058E-05 + 197 1.9600000000000E+00 4.8351689568342E-05 -5.5848044296363E-05 + 198 1.9700 -0. 0. + 199 1.9800 0. -0. + 200 1.9900 0. -0. + 201 2.0000 0. 0. + 202 2.0100 0. 0. + 203 2.0200 0. 0. + 204 2.0300 0. 0. + 205 2.0400 0. 0. + 206 2.0500 0. 0. + 207 2.0600 0. 0. + 208 2.0700 0. 0. + 209 2.0800 0. 0. + 210 2.0900 0. 0. + 211 2.1000 0. 0. + 212 2.1100 0. 0. + 213 2.1200 0. 0. + 214 2.1300 0. 0. + 215 2.1400 0. 0. + 216 2.1500 0. 0. + 217 2.1600 0. 0. + 218 2.1700 0. 0. + 219 2.1800 0. 0. + 220 2.1900 0. 0. + 221 2.2000 0. 0. + 222 2.2100 0. 0. + 223 2.2200 0. 0. + 224 2.2300 0. 0. + 225 2.2400 0. 0. + 226 2.2500 0. 0. + 227 2.2600 0. 0. + 228 2.2700 0. 0. + 229 2.2800 0. 0. + 230 2.2900 0. 0. + 231 2.3000 0. 0. + 232 2.3100 0. 0. + 233 2.3200 0. 0. + 234 2.3300 0. 0. + 235 2.3400 0. 0. + 236 2.3500 0. 0. + 237 2.3600 0. 0. + 238 2.3700 0. 0. + 239 2.3800 0. 0. + 240 2.3900 0. 0. + 241 2.4000 0. 0. + 242 2.4100 0. 0. + 243 2.4200 0. 0. + 244 2.4300 0. 0. + 245 2.4400 0. 0. + 246 2.4500 0. 0. + 247 2.4600 0. 0. + 248 2.4700 0. 0. + 249 2.4800 0. 0. + 250 2.4900 0. 0. + 251 2.5000 0. 0. + 252 2.5100 0. 0. + 253 2.5200 0. 0. + 254 2.5300 0. 0. + 255 2.5400 0. 0. + 256 2.5500 0. 0. + 257 2.5600 0. 0. + 258 2.5700 0. 0. + 259 2.5800 0. 0. + 260 2.5900 0. 0. + 261 2.6000 0. 0. + 262 2.6100 0. 0. + 263 2.6200 0. 0. + 264 2.6300 0. 0. + 265 2.6400 0. 0. + 266 2.6500 0. 0. + 267 2.6600 0. 0. + 268 2.6700 0. 0. + 269 2.6800 0. 0. + 270 2.6900 0. 0. + 271 2.7000 0. 0. + 272 2.7100 0. 0. + 273 2.7200 0. 0. + 274 2.7300 0. 0. + 275 2.7400 0. 0. + 276 2.7500 0. 0. + 277 2.7600 0. 0. + 278 2.7700 0. 0. + 279 2.7800 0. 0. + 280 2.7900 0. 0. + 281 2.8000 0. 0. + 282 2.8100 0. 0. + 283 2.8200 0. 0. + 284 2.8300 0. 0. + 285 2.8400 0. 0. + 286 2.8500 0. 0. + 287 2.8600 0. 0. + 288 2.8700 0. 0. + 289 2.8800 0. 0. + 290 2.8900 0. 0. + 291 2.9000 0. 0. + 292 2.9100 0. 0. + 293 2.9200 0. 0. + 294 2.9300 0. 0. + 295 2.9400 0. 0. + 296 2.9500 0. 0. + 297 2.9600 0. 0. + 298 2.9700 0. 0. + 299 2.9800 0. 0. + 300 2.9900 0. 0. + 301 3.0000 0. 0. + 302 3.0100 0. 0. + 303 3.0200 0. 0. + 304 3.0300 0. 0. + 305 3.0400 0. 0. + 306 3.0500 0. 0. + 307 3.0600 0. 0. + 308 3.0700 0. 0. + 309 3.0800 0. 0. + 310 3.0900 0. 0. + 311 3.1000 0. 0. + 312 3.1100 0. 0. + 313 3.1200 0. 0. + 314 3.1300 0. 0. + 315 3.1400 0. 0. + 316 3.1500 0. 0. + 317 3.1600 0. 0. + 318 3.1700 0. 0. + 319 3.1800 0. 0. + 320 3.1900 0. 0. + 321 3.2000 0. 0. + 322 3.2100 0. 0. + 323 3.2200 0. 0. + 324 3.2300 0. 0. + 325 3.2400 0. 0. + 326 3.2500 0. 0. + 327 3.2600 0. 0. + 328 3.2700 0. 0. + 329 3.2800 0. 0. + 330 3.2900 0. 0. + 331 3.3000 0. 0. + 332 3.3100 0. 0. + 333 3.3200 0. 0. + 334 3.3300 0. 0. + 335 3.3400 0. 0. + 336 3.3500 0. 0. + 337 3.3600 0. 0. + 338 3.3700 0. 0. + 339 3.3800 0. 0. + 340 3.3900 0. 0. + 341 3.4000 0. 0. + 342 3.4100 0. 0. + 343 3.4200 0. 0. + 344 3.4300 0. 0. + 345 3.4400 0. 0. + 346 3.4500 0. 0. + 347 3.4600 0. 0. + 348 3.4700 0. 0. + 349 3.4800 0. 0. + 350 3.4900 0. 0. + 351 3.5000 0. 0. + 352 3.5100 0. 0. + 353 3.5200 0. 0. + 354 3.5300 0. 0. + 355 3.5400 0. 0. + 356 3.5500 0. 0. + 357 3.5600 0. 0. + 358 3.5700 0. 0. + 359 3.5800 0. 0. + 360 3.5900 0. 0. + 361 3.6000 0. 0. + 362 3.6100 0. 0. + 363 3.6200 0. 0. + 364 3.6300 0. 0. + 365 3.6400 0. 0. + 366 3.6500 0. 0. + 367 3.6600 0. 0. + 368 3.6700 0. 0. + 369 3.6800 0. 0. + 370 3.6900 0. 0. + 371 3.7000 0. 0. + 372 3.7100 0. 0. + 373 3.7200 0. 0. + 374 3.7300 0. 0. + 375 3.7400 0. 0. + 376 3.7500 0. 0. + 377 3.7600 0. 0. + 378 3.7700 0. 0. + 379 3.7800 0. 0. + 380 3.7900 0. 0. + 381 3.8000 0. 0. + 382 3.8100 0. 0. + 383 3.8200 0. 0. + 384 3.8300 0. 0. + 385 3.8400 0. 0. + 386 3.8500 0. 0. + 387 3.8600 0. 0. + 388 3.8700 0. 0. + 389 3.8800 0. 0. + 390 3.8900 0. 0. + 391 3.9000 0. 0. + 392 3.9100 0. 0. + 393 3.9200 0. 0. + 394 3.9300 0. 0. + 395 3.9400 0. 0. + 396 3.9500 0. 0. + 397 3.9600 0. 0. + 398 3.9700 0. 0. + 399 3.9800 0. 0. + 400 3.9900 0. 0. + 401 4.0000 0. 0. + 402 4.0100 0. 0. + 403 4.0200 0. 0. + 404 4.0300 0. 0. + 405 4.0400 0. 0. + 406 4.0500 0. 0. + 407 4.0600 0. 0. + 408 4.0700 0. 0. + 409 4.0800 0. 0. + 410 4.0900 0. 0. + 411 4.1000 0. 0. + 412 4.1100 0. 0. + 413 4.1200 0. 0. + 414 4.1300 0. 0. + 415 4.1400 0. 0. + 416 4.1500 0. 0. + 417 4.1600 0. 0. + 418 4.1700 0. 0. + 419 4.1800 0. 0. + 420 4.1900 0. 0. + 421 4.2000 0. 0. + 422 4.2100 0. 0. + 423 4.2200 0. 0. + 424 4.2300 0. 0. + 425 4.2400 0. 0. + 426 4.2500 0. 0. + 427 4.2600 0. 0. + 428 4.2700 0. 0. + 429 4.2800 0. 0. + 430 4.2900 0. 0. + 431 4.3000 0. 0. + 432 4.3100 0. 0. + 433 4.3200 0. 0. + 434 4.3300 0. 0. + 435 4.3400 0. 0. + 436 4.3500 0. 0. + 437 4.3600 0. 0. + 438 4.3700 0. 0. + 439 4.3800 0. 0. + 440 4.3900 0. 0. + 441 4.4000 0. 0. + 442 4.4100 0. 0. + 443 4.4200 0. 0. + 444 4.4300 0. 0. + 445 4.4400 0. 0. + 446 4.4500 0. 0. + 447 4.4600 0. 0. + 448 4.4700 0. 0. + 449 4.4800 0. 0. + 450 4.4900 0. 0. + 451 4.5000 0. 0. + 452 4.5100 0. 0. + 453 4.5200 0. 0. + 454 4.5300 0. 0. + 455 4.5400 0. 0. + 456 4.5500 0. 0. + 457 4.5600 0. 0. + 458 4.5700 0. 0. + 459 4.5800 0. 0. + 460 4.5900 0. 0. + 461 4.6000 0. 0. + 462 4.6100 0. 0. + 463 4.6200 0. 0. + 464 4.6300 0. 0. + 465 4.6400 0. 0. + 466 4.6500 0. 0. + 467 4.6600 0. 0. + 468 4.6700 0. 0. + 469 4.6800 0. 0. + 470 4.6900 0. 0. + 471 4.7000 0. 0. + 472 4.7100 0. 0. + 473 4.7200 0. 0. + 474 4.7300 0. 0. + 475 4.7400 0. 0. + 476 4.7500 0. 0. + 477 4.7600 0. 0. + 478 4.7700 0. 0. + 479 4.7800 0. 0. + 480 4.7900 0. 0. + 481 4.8000 0. 0. + 482 4.8100 0. 0. + 483 4.8200 0. 0. + 484 4.8300 0. 0. + 485 4.8400 0. 0. + 486 4.8500 0. 0. + 487 4.8600 0. 0. + 488 4.8700 0. 0. + 489 4.8800 0. 0. + 490 4.8900 0. 0. + 491 4.9000 0. 0. + 492 4.9100 0. 0. + 493 4.9200 0. 0. + 494 4.9300 0. 0. + 495 4.9400 0. 0. + 496 4.9500 0. 0. + 497 4.9600 0. 0. + 498 4.9700 0. 0. + 499 4.9800 0. 0. + 500 4.9900 0. 0. + 501 5.0000 0. 0. + 502 5.0100 0. 0. + 503 5.0200 0. 0. + 504 5.0300 0. 0. + 505 5.0400 0. 0. + 506 5.0500 0. 0. + 507 5.0600 0. 0. + 508 5.0700 0. 0. + 509 5.0800 0. 0. + 510 5.0900 0. 0. + 511 5.1000 0. 0. + 512 5.1100 0. 0. + 513 5.1200 0. 0. + 514 5.1300 0. 0. + 515 5.1400 0. 0. + 516 5.1500 0. 0. + 517 5.1600 0. 0. + 518 5.1700 0. 0. + 519 5.1800 0. 0. + 520 5.1900 0. 0. + 521 5.2000 0. 0. + 522 5.2100 0. 0. + 523 5.2200 0. 0. + 524 5.2300 0. 0. + 525 5.2400 0. 0. + 526 5.2500 0. 0. + 527 5.2600 0. 0. + 528 5.2700 0. 0. + 529 5.2800 0. 0. + 530 5.2900 0. 0. + 531 5.3000 0. 0. + 532 5.3100 0. 0. + 533 5.3200 0. 0. + 534 5.3300 0. 0. + 535 5.3400 0. 0. + 536 5.3500 0. 0. + 537 5.3600 0. 0. + 538 5.3700 0. 0. + 539 5.3800 0. 0. + 540 5.3900 0. 0. + 541 5.4000 0. 0. + 542 5.4100 0. 0. + 543 5.4200 0. 0. + 544 5.4300 0. 0. + 545 5.4400 0. 0. + 546 5.4500 0. 0. + 547 5.4600 0. 0. + 548 5.4700 0. 0. + 549 5.4800 0. 0. + 550 5.4900 0. 0. + 551 5.5000 0. 0. + 552 5.5100 0. 0. + 553 5.5200 0. 0. + 554 5.5300 0. 0. + 555 5.5400 0. 0. + 556 5.5500 0. 0. + 557 5.5600 0. 0. + 558 5.5700 0. 0. + 559 5.5800 0. 0. + 560 5.5900 0. 0. + 561 5.6000 0. 0. + 562 5.6100 0. 0. + 563 5.6200 0. 0. + 564 5.6300 0. 0. + 565 5.6400 0. 0. + 566 5.6500 0. 0. + 567 5.6600 0. 0. + 568 5.6700 0. 0. + 569 5.6800 0. 0. + 570 5.6900 0. 0. + 571 5.7000 0. 0. + 572 5.7100 0. 0. + 573 5.7200 0. 0. + 574 5.7300 0. 0. + 575 5.7400 0. 0. + 576 5.7500 0. 0. + 577 5.7600 0. 0. + 578 5.7700 0. 0. + 579 5.7800 0. 0. + 580 5.7900 0. 0. + 581 5.8000 0. 0. + 582 5.8100 0. 0. + 583 5.8200 0. 0. + 584 5.8300 0. 0. + 585 5.8400 0. 0. + 586 5.8500 0. 0. + 587 5.8600 0. 0. + 588 5.8700 0. 0. + 589 5.8800 0. 0. + 590 5.8900 0. 0. + 591 5.9000 0. 0. + 592 5.9100 0. 0. + 593 5.9200 0. 0. + 594 5.9300 0. 0. + 595 5.9400 0. 0. + 596 5.9500 0. 0. + 597 5.9600 0. 0. + 598 5.9700 0. 0. + 599 5.9800 0. 0. + 600 5.9900 0. 0. + 2 -2.9159785658699E+00 -4.7574726963570E-01 + 1 0.0000000000000E+00 -4.4872391479628E-10 9.6014946839550E-10 + 2 1.0000000000000E-02 1.0682717887143E-05 -2.2508883245372E-06 + 3 2.0000000000000E-02 8.5470324349640E-05 -1.8106420365262E-05 + 4 3.0000000000000E-02 2.8850934902043E-04 -6.1664894798847E-05 + 5 4.0000000000000E-02 6.8402372543789E-04 -1.4799837788900E-04 + 6 5.0000000000000E-02 1.3363389144656E-03 -2.9360598172708E-04 + 7 6.0000000000000E-02 2.3098888590982E-03 -5.1682751244006E-04 + 8 7.0000000000000E-02 3.6692005846669E-03 -8.3820542699521E-04 + 9 8.0000000000000E-02 5.4788517071846E-03 -1.2807839973802E-03 + 10 9.0000000000000E-02 7.8033966592136E-03 -1.8703357506983E-03 + 11 1.0000000000000E-01 1.0707258078248E-02 -2.6355066141221E-03 + 12 1.1000000000000E-01 1.4254580516384E-02 -3.6078727215827E-03 + 13 1.2000000000000E-01 1.8509044410200E-02 -4.8219035095550E-03 + 14 1.3000000000000E-01 2.3533639083049E-02 -6.3148275139877E-03 + 15 1.4000000000000E-01 2.9390394424398E-02 -8.1263991497761E-03 + 16 1.5000000000000E-01 3.6140071787705E-02 -1.0298566676615E-02 + 17 1.6000000000000E-01 4.3841815554186E-02 -1.2875043498086E-02 + 18 1.7000000000000E-01 5.2552767709534E-02 -1.5900786871904E-02 + 19 1.8000000000000E-01 6.2327648658168E-02 -1.9421389994648E-02 + 20 1.9000000000000E-01 7.3218308340415E-02 -2.3482395232850E-02 + 21 2.0000000000000E-01 8.5273252506636E-02 -2.8128537971474E-02 + 22 2.1000000000000E-01 9.8537149725299E-02 -3.3402932111847E-02 + 23 2.2000000000000E-01 1.1305032534601E-01 -3.9346209645917E-02 + 24 2.3000000000000E-01 1.2884824919162E-01 -4.5995627937066E-02 + 25 2.4000000000000E-01 1.4596102420559E-01 -5.3384159327851E-02 + 26 2.5000000000000E-01 1.6441288362207E-01 -6.1539578452525E-02 + 27 2.6000000000000E-01 1.8422170445049E-01 -7.0483563142115E-02 + 28 2.7000000000000E-01 2.0539854516705E-01 -8.0230825060527E-02 + 29 2.8000000000000E-01 2.2794721547990E-01 -9.0788286194397E-02 + 30 2.9000000000000E-01 2.5186388588100E-01 -1.0215431703419E-01 + 31 3.0000000000000E-01 2.7713674441562E-01 -1.1431805173012E-01 + 32 3.1000000000000E-01 3.0374570769383E-01 -1.2725879469015E-01 + 33 3.2000000000000E-01 3.3166219264028E-01 -1.4094553201726E-01 + 34 3.3000000000000E-01 3.6084895483655E-01 -1.5533655987490E-01 + 35 3.4000000000000E-01 3.9125999856193E-01 -1.7037924033839E-01 + 36 3.5000000000000E-01 4.2284056279454E-01 -1.8600989356100E-01 + 37 3.6000000000000E-01 4.5552718650548E-01 -2.0215383317774E-01 + 38 3.7000000000000E-01 4.8924785557946E-01 -2.1872554981862E-01 + 39 3.8000000000000E-01 5.2392223263775E-01 -2.3562904543471E-01 + 40 3.9000000000000E-01 5.5946196994130E-01 -2.5275831888871E-01 + 41 4.0000000000000E-01 5.9577110442784E-01 -2.6999800096087E-01 + 42 4.1000000000000E-01 6.3274653280433E-01 -2.8722413460625E-01 + 43 4.2000000000000E-01 6.7027856349201E-01 -3.0430509400699E-01 + 44 4.3000000000000E-01 7.0825154112311E-01 -3.2110263373006E-01 + 45 4.4000000000000E-01 7.4654453823189E-01 -3.3747305716063E-01 + 46 4.5000000000000E-01 7.8503210778600E-01 -3.5326849137111E-01 + 47 4.6000000000000E-01 8.2358508928167E-01 -3.6833825373666E-01 + 48 4.7000000000000E-01 8.6207146029299E-01 -3.8253029395112E-01 + 49 4.8000000000000E-01 9.0035722463604E-01 -3.9569269366181E-01 + 50 4.9000000000000E-01 9.3830732769326E-01 -4.0767520475107E-01 + 51 5.0000000000000E-01 9.7578658895445E-01 -4.1833080636958E-01 + 52 5.1000000000000E-01 1.0126606414760E+00 -4.2751726018844E-01 + 53 5.2000000000000E-01 1.0487968677457E+00 -4.3509864299751E-01 + 54 5.3000000000000E-01 1.0840653213739E+00 -4.4094683574517E-01 + 55 5.4000000000000E-01 1.1183396241103E+00 -4.4494294839501E-01 + 56 5.5000000000000E-01 1.1514978279193E+00 -4.4697866056623E-01 + 57 5.6000000000000E-01 1.1834232322180E+00 -4.4695745882341E-01 + 58 5.7000000000000E-01 1.2140051469073E+00 -4.4479575267651E-01 + 59 5.8000000000000E-01 1.2431395924779E+00 -4.4042385283029E-01 + 60 5.9000000000000E-01 1.2707299292624E+00 -4.3378679696454E-01 + 61 6.0000000000000E-01 1.2966874088059E+00 -4.2484501030924E-01 + 62 6.1000000000000E-01 1.3209316413387E+00 -4.1357479047603E-01 + 63 6.2000000000000E-01 1.3433909744367E+00 -3.9996860838767E-01 + 64 6.3000000000000E-01 1.3640027791340E+00 -3.8403521967792E-01 + 65 6.4000000000000E-01 1.3827136409918E+00 -3.6579958357827E-01 + 66 6.5000000000000E-01 1.3994794549105E+00 -3.4530258902843E-01 + 67 6.6000000000000E-01 1.4142654237775E+00 -3.2260059050257E-01 + 68 6.7000000000000E-01 1.4270459623555E+00 -2.9776475879429E-01 + 69 6.8000000000000E-01 1.4378045091142E+00 -2.7088025470740E-01 + 70 6.9000000000000E-01 1.4465332499719E+00 -2.4204523621684E-01 + 71 7.0000000000000E-01 1.4532327591292E+00 -2.1136971215420E-01 + 72 7.1000000000000E-01 1.4579115633157E+00 -1.7897425779603E-01 + 73 7.2000000000000E-01 1.4605856368297E+00 -1.4498860985540E-01 + 74 7.3000000000000E-01 1.4612778357006E+00 -1.0955016026275E-01 + 75 7.4000000000000E-01 1.4600172801377E+00 -7.2802369740434E-02 + 76 7.5000000000000E-01 1.4568386951303E+00 -3.4893123500723E-02 + 77 7.6000000000000E-01 1.4517817196239E+00 4.0269475958820E-03 + 78 7.7000000000000E-01 1.4448901951030E+00 4.3806156412207E-02 + 79 7.8000000000000E-01 1.4362114446591E+00 8.4293435103456E-02 + 80 7.9000000000000E-01 1.4257955537057E+00 1.2533997258568E-01 + 81 8.0000000000000E-01 1.4136946634194E+00 1.6680079000165E-01 + 82 8.1000000000000E-01 1.3999622877373E+00 2.0853623103770E-01 + 83 8.2000000000000E-01 1.3846526643242E+00 2.5041334505203E-01 + 84 8.3000000000000E-01 1.3678201493568E+00 2.9230714242255E-01 + 85 8.4000000000000E-01 1.3495186652421E+00 3.3410170329079E-01 + 86 8.5000000000000E-01 1.3298012095236E+00 3.7569112294668E-01 + 87 8.6000000000000E-01 1.3087194322345E+00 4.1698027943857E-01 + 88 8.7000000000000E-01 1.2863232878409E+00 4.5788541157325E-01 + 89 8.8000000000000E-01 1.2626607667077E+00 4.9833449825484E-01 + 90 8.9000000000000E-01 1.2377777097230E+00 5.3826743306201E-01 + 91 9.0000000000000E-01 1.2117177083555E+00 5.7763599103665E-01 + 92 9.1000000000000E-01 1.1845220910133E+00 6.1640358781063E-01 + 93 9.2000000000000E-01 1.1562299951464E+00 6.5454483438503E-01 + 94 9.3000000000000E-01 1.1268785230980E+00 6.9204489405024E-01 + 95 9.4000000000000E-01 1.0965029783009E+00 7.2889865104981E-01 + 96 9.5000000000000E-01 1.0651371770388E+00 7.6510970359853E-01 + 97 9.6000000000000E-01 1.0328138296826E+00 8.0068919671998E-01 + 98 9.7000000000000E-01 9.9956498407940E-01 8.3565451302663E-01 + 99 9.8000000000000E-01 9.6542252264209E-01 8.7002784198660E-01 + 100 9.9000000000000E-01 9.3041870367797E-01 9.0383465036315E-01 + 101 1.0000000000000E+00 8.9458673661607E-01 9.3710207834566E-01 + 102 1.0100000000000E+00 8.5796138006887E-01 9.6985728737814E-01 + 103 1.0200000000000E+00 8.2057955109895E-01 1.0021257868126E+00 + 104 1.0300000000000E+00 7.8248093366990E-01 1.0339297672435E+00 + 105 1.0400000000000E+00 7.4370857405021E-01 1.0652864687040E+00 + 106 1.0500000000000E+00 7.0430945091315E-01 1.0962066118140E+00 + 107 1.0600000000000E+00 6.6433500803951E-01 1.1266929194578E+00 + 108 1.0700000000000E+00 6.2384163788042E-01 1.1567387556417E+00 + 109 1.0800000000000E+00 5.8289110477564E-01 1.1863269068435E+00 + 110 1.0900000000000E+00 5.4155089733791E-01 1.2154285294316E+00 + 111 1.1000000000000E+00 4.9989450040305E-01 1.2440022846239E+00 + 112 1.1100000000000E+00 4.5800157799388E-01 1.2719936799956E+00 + 113 1.1200000000000E+00 4.1595805994147E-01 1.2993346337718E+00 + 114 1.1300000000000E+00 3.7385612613639E-01 1.3259432750744E+00 + 115 1.1400000000000E+00 3.3179408382199E-01 1.3517239899972E+00 + 116 1.1500000000000E+00 2.8987613488055E-01 1.3765677198767E+00 + 117 1.1600000000000E+00 2.4821203166977E-01 1.4003525144795E+00 + 118 1.1700000000000E+00 2.0691662162923E-01 1.4229443390750E+00 + 119 1.1800000000000E+00 1.6610928256344E-01 1.4441981305652E+00 + 120 1.1900000000000E+00 1.2591325219751E-01 1.4639590940552E+00 + 121 1.2000000000000E+00 8.6454857275386E-02 1.4820642275106E+00 + 122 1.2100000000000E+00 4.7862649088425E-02 1.4983440585495E+00 + 123 1.2200000000000E+00 1.0266453884876E-02 1.5126245739496E+00 + 124 1.2300000000000E+00 -2.6203651934293E-02 1.5247293192453E+00 + 125 1.2400000000000E+00 -6.1418430576078E-02 1.5344816428186E+00 + 126 1.2500000000000E+00 -9.5250623104683E-02 1.5417070562483E+00 + 127 1.2600000000000E+00 -1.2757612765828E-01 1.5462356803988E+00 + 128 1.2700000000000E+00 -1.5827520122349E-01 1.5479047448284E+00 + 129 1.2800000000000E+00 -1.8723366986382E-01 1.5465611066322E+00 + 130 1.2900000000000E+00 -2.1434413180044E-01 1.5420637538190E+00 + 131 1.3000000000000E+00 -2.3950713745398E-01 1.5342862577718E+00 + 132 1.3100000000000E+00 -2.6263233048618E-01 1.5231191392883E+00 + 133 1.3200000000000E+00 -2.8363953402645E-01 1.5084721131265E+00 + 134 1.3300000000000E+00 -3.0245976663900E-01 1.4902761769153E+00 + 135 1.3400000000000E+00 -3.1903617317472E-01 1.4684855117032E+00 + 136 1.3500000000000E+00 -3.3332485645399E-01 1.4430791633149E+00 + 137 1.3600000000000E+00 -3.4529559673153E-01 1.4140624760212E+00 + 138 1.3700000000000E+00 -3.5493244710069E-01 1.3814682528177E+00 + 139 1.3800000000000E+00 -3.6223419437208E-01 1.3453576197661E+00 + 140 1.3900000000000E+00 -3.6721467651105E-01 1.3058205753930E+00 + 141 1.4000000000000E+00 -3.6990294939913E-01 1.2629762099593E+00 + 142 1.4100000000000E+00 -3.7034329750797E-01 1.2169725835484E+00 + 143 1.4200000000000E+00 -3.6859508497753E-01 1.1679862562191E+00 + 144 1.4300000000000E+00 -3.6473244557915E-01 1.1162214679468E+00 + 145 1.4400000000000E+00 -3.5884381208238E-01 1.0619089706573E+00 + 146 1.4500000000000E+00 -3.5103128758999E-01 1.0053045192359E+00 + 147 1.4600000000000E+00 -3.4140986347007E-01 9.4668703300792E-01 + 148 1.4700000000000E+00 -3.3010649051906E-01 8.8635644365220E-01 + 149 1.4800000000000E+00 -3.1725901194828E-01 8.2463124985668E-01 + 150 1.4900000000000E+00 -3.0301496865087E-01 7.6184580315361E-01 + 151 1.5000000000000E+00 -2.8753028895810E-01 6.9834735323248E-01 + 152 1.5100000000000E+00 -2.7096787670350E-01 6.3449288456187E-01 + 153 1.5200000000000E+00 -2.5349611286260E-01 5.7064577931313E-01 + 154 1.5300000000000E+00 -2.3528728730319E-01 5.0717234432409E-01 + 155 1.5400000000000E+00 -2.1651597824153E-01 4.4443824211219E-01 + 156 1.5500000000000E+00 -1.9735739784541E-01 3.8280486773054E-01 + 157 1.5600000000000E+00 -1.7798572303807E-01 3.2262571451371E-01 + 158 1.5700000000000E+00 -1.5857243092754E-01 2.6424277246619E-01 + 159 1.5800000000000E+00 -1.3928465840809E-01 2.0798300318960E-01 + 160 1.5900000000000E+00 -1.2028360534946E-01 1.5415493481730E-01 + 161 1.6000000000000E+00 -1.0172300040562E-01 1.0304541942773E-01 + 162 1.6100000000000E+00 -8.3747647840742E-02 5.4916593849292E-02 + 163 1.6200000000000E+00 -6.6492072892564E-02 1.0003082663661E-02 + 164 1.6300000000000E+00 -5.0079282080133E-02 -3.1490520417598E-02 + 165 1.6400000000000E+00 -3.4619653534504E-02 -6.9391859741300E-02 + 166 1.6500000000000E+00 -2.0209970888541E-02 -1.0356268399419E-01 + 167 1.6600000000000E+00 -6.9326125422759E-03 -1.3390034608900E-01 + 168 1.6700000000000E+00 5.1450937684539E-03 -1.6033891552351E-01 + 169 1.6800000000000E+00 1.5971343200500E-02 -1.8284988674460E-01 + 170 1.6900000000000E+00 2.5510147072134E-02 -2.0144247196360E-01 + 171 1.7000000000000E+00 3.3741443644969E-02 -2.1616347197014E-01 + 172 1.7100000000000E+00 4.0661025180037E-02 -2.2709672371639E-01 + 173 1.7200000000000E+00 4.6280282345407E-02 -2.3436212872176E-01 + 174 1.7300000000000E+00 5.0625769366793E-02 -2.3811427161246E-01 + 175 1.7400000000000E+00 5.3738595594019E-02 -2.3854064329135E-01 + 176 1.7500000000000E+00 5.5673651377155E-02 -2.3585948826906E-01 + 177 1.7600000000000E+00 5.6498678268280E-02 -2.3031730049017E-01 + 178 1.7700000000000E+00 5.6293195574249E-02 -2.2218599652882E-01 + 179 1.7800000000000E+00 5.5147297143536E-02 -2.1175979921637E-01 + 180 1.7900000000000E+00 5.3160333953361E-02 -1.9935186855067E-01 + 181 1.8000000000000E+00 5.0439499600931E-02 -1.8529072027811E-01 + 182 1.8100000000000E+00 4.7098336948350E-02 -1.6991647482505E-01 + 183 1.8200000000000E+00 4.3255186881937E-02 -1.5357697754005E-01 + 184 1.8300000000000E+00 3.9031574875922E-02 -1.3662384938844E-01 + 185 1.8400000000000E+00 3.4550617260957E-02 -1.1940828713632E-01 + 186 1.8500000000000E+00 2.9935070408265E-02 -1.0227613402298E-01 + 187 1.8600000000000E+00 2.5303637614343E-02 -8.5561920316439E-02 + 188 1.8700000000000E+00 2.0770306591763E-02 -6.9586075877414E-02 + 189 1.8800000000000E+00 1.6449762334267E-02 -5.4656545024692E-02 + 190 1.8900000000000E+00 1.2449531002761E-02 -4.1059344616364E-02 + 191 1.9000000000000E+00 8.8686933437633E-03 -2.9055478478775E-02 + 192 1.9100000000000E+00 5.7967295264727E-03 -1.8878152158149E-02 + 193 1.9200000000000E+00 3.3137135277579E-03 -1.0734117043229E-02 + 194 1.9300000000000E+00 1.4781230253499E-03 -4.7654269484593E-03 + 195 1.9400000000000E+00 3.7424531802422E-04 -1.2013010593677E-03 + 196 1.9500000000000E+00 -3.6454342297712E-06 1.1643231976233E-05 + 197 1.9600000000000E+00 -6.6837132764144E-06 2.1330713101699E-05 + 198 1.9700 0. -0. + 199 1.9800 -0. 0. + 200 1.9900 -0. 0. + 201 2.0000 0. 0. + 202 2.0100 0. 0. + 203 2.0200 0. 0. + 204 2.0300 0. 0. + 205 2.0400 0. 0. + 206 2.0500 0. 0. + 207 2.0600 0. 0. + 208 2.0700 0. 0. + 209 2.0800 0. 0. + 210 2.0900 0. 0. + 211 2.1000 0. 0. + 212 2.1100 0. 0. + 213 2.1200 0. 0. + 214 2.1300 0. 0. + 215 2.1400 0. 0. + 216 2.1500 0. 0. + 217 2.1600 0. 0. + 218 2.1700 0. 0. + 219 2.1800 0. 0. + 220 2.1900 0. 0. + 221 2.2000 0. 0. + 222 2.2100 0. 0. + 223 2.2200 0. 0. + 224 2.2300 0. 0. + 225 2.2400 0. 0. + 226 2.2500 0. 0. + 227 2.2600 0. 0. + 228 2.2700 0. 0. + 229 2.2800 0. 0. + 230 2.2900 0. 0. + 231 2.3000 0. 0. + 232 2.3100 0. 0. + 233 2.3200 0. 0. + 234 2.3300 0. 0. + 235 2.3400 0. 0. + 236 2.3500 0. 0. + 237 2.3600 0. 0. + 238 2.3700 0. 0. + 239 2.3800 0. 0. + 240 2.3900 0. 0. + 241 2.4000 0. 0. + 242 2.4100 0. 0. + 243 2.4200 0. 0. + 244 2.4300 0. 0. + 245 2.4400 0. 0. + 246 2.4500 0. 0. + 247 2.4600 0. 0. + 248 2.4700 0. 0. + 249 2.4800 0. 0. + 250 2.4900 0. 0. + 251 2.5000 0. 0. + 252 2.5100 0. 0. + 253 2.5200 0. 0. + 254 2.5300 0. 0. + 255 2.5400 0. 0. + 256 2.5500 0. 0. + 257 2.5600 0. 0. + 258 2.5700 0. 0. + 259 2.5800 0. 0. + 260 2.5900 0. 0. + 261 2.6000 0. 0. + 262 2.6100 0. 0. + 263 2.6200 0. 0. + 264 2.6300 0. 0. + 265 2.6400 0. 0. + 266 2.6500 0. 0. + 267 2.6600 0. 0. + 268 2.6700 0. 0. + 269 2.6800 0. 0. + 270 2.6900 0. 0. + 271 2.7000 0. 0. + 272 2.7100 0. 0. + 273 2.7200 0. 0. + 274 2.7300 0. 0. + 275 2.7400 0. 0. + 276 2.7500 0. 0. + 277 2.7600 0. 0. + 278 2.7700 0. 0. + 279 2.7800 0. 0. + 280 2.7900 0. 0. + 281 2.8000 0. 0. + 282 2.8100 0. 0. + 283 2.8200 0. 0. + 284 2.8300 0. 0. + 285 2.8400 0. 0. + 286 2.8500 0. 0. + 287 2.8600 0. 0. + 288 2.8700 0. 0. + 289 2.8800 0. 0. + 290 2.8900 0. 0. + 291 2.9000 0. 0. + 292 2.9100 0. 0. + 293 2.9200 0. 0. + 294 2.9300 0. 0. + 295 2.9400 0. 0. + 296 2.9500 0. 0. + 297 2.9600 0. 0. + 298 2.9700 0. 0. + 299 2.9800 0. 0. + 300 2.9900 0. 0. + 301 3.0000 0. 0. + 302 3.0100 0. 0. + 303 3.0200 0. 0. + 304 3.0300 0. 0. + 305 3.0400 0. 0. + 306 3.0500 0. 0. + 307 3.0600 0. 0. + 308 3.0700 0. 0. + 309 3.0800 0. 0. + 310 3.0900 0. 0. + 311 3.1000 0. 0. + 312 3.1100 0. 0. + 313 3.1200 0. 0. + 314 3.1300 0. 0. + 315 3.1400 0. 0. + 316 3.1500 0. 0. + 317 3.1600 0. 0. + 318 3.1700 0. 0. + 319 3.1800 0. 0. + 320 3.1900 0. 0. + 321 3.2000 0. 0. + 322 3.2100 0. 0. + 323 3.2200 0. 0. + 324 3.2300 0. 0. + 325 3.2400 0. 0. + 326 3.2500 0. 0. + 327 3.2600 0. 0. + 328 3.2700 0. 0. + 329 3.2800 0. 0. + 330 3.2900 0. 0. + 331 3.3000 0. 0. + 332 3.3100 0. 0. + 333 3.3200 0. 0. + 334 3.3300 0. 0. + 335 3.3400 0. 0. + 336 3.3500 0. 0. + 337 3.3600 0. 0. + 338 3.3700 0. 0. + 339 3.3800 0. 0. + 340 3.3900 0. 0. + 341 3.4000 0. 0. + 342 3.4100 0. 0. + 343 3.4200 0. 0. + 344 3.4300 0. 0. + 345 3.4400 0. 0. + 346 3.4500 0. 0. + 347 3.4600 0. 0. + 348 3.4700 0. 0. + 349 3.4800 0. 0. + 350 3.4900 0. 0. + 351 3.5000 0. 0. + 352 3.5100 0. 0. + 353 3.5200 0. 0. + 354 3.5300 0. 0. + 355 3.5400 0. 0. + 356 3.5500 0. 0. + 357 3.5600 0. 0. + 358 3.5700 0. 0. + 359 3.5800 0. 0. + 360 3.5900 0. 0. + 361 3.6000 0. 0. + 362 3.6100 0. 0. + 363 3.6200 0. 0. + 364 3.6300 0. 0. + 365 3.6400 0. 0. + 366 3.6500 0. 0. + 367 3.6600 0. 0. + 368 3.6700 0. 0. + 369 3.6800 0. 0. + 370 3.6900 0. 0. + 371 3.7000 0. 0. + 372 3.7100 0. 0. + 373 3.7200 0. 0. + 374 3.7300 0. 0. + 375 3.7400 0. 0. + 376 3.7500 0. 0. + 377 3.7600 0. 0. + 378 3.7700 0. 0. + 379 3.7800 0. 0. + 380 3.7900 0. 0. + 381 3.8000 0. 0. + 382 3.8100 0. 0. + 383 3.8200 0. 0. + 384 3.8300 0. 0. + 385 3.8400 0. 0. + 386 3.8500 0. 0. + 387 3.8600 0. 0. + 388 3.8700 0. 0. + 389 3.8800 0. 0. + 390 3.8900 0. 0. + 391 3.9000 0. 0. + 392 3.9100 0. 0. + 393 3.9200 0. 0. + 394 3.9300 0. 0. + 395 3.9400 0. 0. + 396 3.9500 0. 0. + 397 3.9600 0. 0. + 398 3.9700 0. 0. + 399 3.9800 0. 0. + 400 3.9900 0. 0. + 401 4.0000 0. 0. + 402 4.0100 0. 0. + 403 4.0200 0. 0. + 404 4.0300 0. 0. + 405 4.0400 0. 0. + 406 4.0500 0. 0. + 407 4.0600 0. 0. + 408 4.0700 0. 0. + 409 4.0800 0. 0. + 410 4.0900 0. 0. + 411 4.1000 0. 0. + 412 4.1100 0. 0. + 413 4.1200 0. 0. + 414 4.1300 0. 0. + 415 4.1400 0. 0. + 416 4.1500 0. 0. + 417 4.1600 0. 0. + 418 4.1700 0. 0. + 419 4.1800 0. 0. + 420 4.1900 0. 0. + 421 4.2000 0. 0. + 422 4.2100 0. 0. + 423 4.2200 0. 0. + 424 4.2300 0. 0. + 425 4.2400 0. 0. + 426 4.2500 0. 0. + 427 4.2600 0. 0. + 428 4.2700 0. 0. + 429 4.2800 0. 0. + 430 4.2900 0. 0. + 431 4.3000 0. 0. + 432 4.3100 0. 0. + 433 4.3200 0. 0. + 434 4.3300 0. 0. + 435 4.3400 0. 0. + 436 4.3500 0. 0. + 437 4.3600 0. 0. + 438 4.3700 0. 0. + 439 4.3800 0. 0. + 440 4.3900 0. 0. + 441 4.4000 0. 0. + 442 4.4100 0. 0. + 443 4.4200 0. 0. + 444 4.4300 0. 0. + 445 4.4400 0. 0. + 446 4.4500 0. 0. + 447 4.4600 0. 0. + 448 4.4700 0. 0. + 449 4.4800 0. 0. + 450 4.4900 0. 0. + 451 4.5000 0. 0. + 452 4.5100 0. 0. + 453 4.5200 0. 0. + 454 4.5300 0. 0. + 455 4.5400 0. 0. + 456 4.5500 0. 0. + 457 4.5600 0. 0. + 458 4.5700 0. 0. + 459 4.5800 0. 0. + 460 4.5900 0. 0. + 461 4.6000 0. 0. + 462 4.6100 0. 0. + 463 4.6200 0. 0. + 464 4.6300 0. 0. + 465 4.6400 0. 0. + 466 4.6500 0. 0. + 467 4.6600 0. 0. + 468 4.6700 0. 0. + 469 4.6800 0. 0. + 470 4.6900 0. 0. + 471 4.7000 0. 0. + 472 4.7100 0. 0. + 473 4.7200 0. 0. + 474 4.7300 0. 0. + 475 4.7400 0. 0. + 476 4.7500 0. 0. + 477 4.7600 0. 0. + 478 4.7700 0. 0. + 479 4.7800 0. 0. + 480 4.7900 0. 0. + 481 4.8000 0. 0. + 482 4.8100 0. 0. + 483 4.8200 0. 0. + 484 4.8300 0. 0. + 485 4.8400 0. 0. + 486 4.8500 0. 0. + 487 4.8600 0. 0. + 488 4.8700 0. 0. + 489 4.8800 0. 0. + 490 4.8900 0. 0. + 491 4.9000 0. 0. + 492 4.9100 0. 0. + 493 4.9200 0. 0. + 494 4.9300 0. 0. + 495 4.9400 0. 0. + 496 4.9500 0. 0. + 497 4.9600 0. 0. + 498 4.9700 0. 0. + 499 4.9800 0. 0. + 500 4.9900 0. 0. + 501 5.0000 0. 0. + 502 5.0100 0. 0. + 503 5.0200 0. 0. + 504 5.0300 0. 0. + 505 5.0400 0. 0. + 506 5.0500 0. 0. + 507 5.0600 0. 0. + 508 5.0700 0. 0. + 509 5.0800 0. 0. + 510 5.0900 0. 0. + 511 5.1000 0. 0. + 512 5.1100 0. 0. + 513 5.1200 0. 0. + 514 5.1300 0. 0. + 515 5.1400 0. 0. + 516 5.1500 0. 0. + 517 5.1600 0. 0. + 518 5.1700 0. 0. + 519 5.1800 0. 0. + 520 5.1900 0. 0. + 521 5.2000 0. 0. + 522 5.2100 0. 0. + 523 5.2200 0. 0. + 524 5.2300 0. 0. + 525 5.2400 0. 0. + 526 5.2500 0. 0. + 527 5.2600 0. 0. + 528 5.2700 0. 0. + 529 5.2800 0. 0. + 530 5.2900 0. 0. + 531 5.3000 0. 0. + 532 5.3100 0. 0. + 533 5.3200 0. 0. + 534 5.3300 0. 0. + 535 5.3400 0. 0. + 536 5.3500 0. 0. + 537 5.3600 0. 0. + 538 5.3700 0. 0. + 539 5.3800 0. 0. + 540 5.3900 0. 0. + 541 5.4000 0. 0. + 542 5.4100 0. 0. + 543 5.4200 0. 0. + 544 5.4300 0. 0. + 545 5.4400 0. 0. + 546 5.4500 0. 0. + 547 5.4600 0. 0. + 548 5.4700 0. 0. + 549 5.4800 0. 0. + 550 5.4900 0. 0. + 551 5.5000 0. 0. + 552 5.5100 0. 0. + 553 5.5200 0. 0. + 554 5.5300 0. 0. + 555 5.5400 0. 0. + 556 5.5500 0. 0. + 557 5.5600 0. 0. + 558 5.5700 0. 0. + 559 5.5800 0. 0. + 560 5.5900 0. 0. + 561 5.6000 0. 0. + 562 5.6100 0. 0. + 563 5.6200 0. 0. + 564 5.6300 0. 0. + 565 5.6400 0. 0. + 566 5.6500 0. 0. + 567 5.6600 0. 0. + 568 5.6700 0. 0. + 569 5.6800 0. 0. + 570 5.6900 0. 0. + 571 5.7000 0. 0. + 572 5.7100 0. 0. + 573 5.7200 0. 0. + 574 5.7300 0. 0. + 575 5.7400 0. 0. + 576 5.7500 0. 0. + 577 5.7600 0. 0. + 578 5.7700 0. 0. + 579 5.7800 0. 0. + 580 5.7900 0. 0. + 581 5.8000 0. 0. + 582 5.8100 0. 0. + 583 5.8200 0. 0. + 584 5.8300 0. 0. + 585 5.8400 0. 0. + 586 5.8500 0. 0. + 587 5.8600 0. 0. + 588 5.8700 0. 0. + 589 5.8800 0. 0. + 590 5.8900 0. 0. + 591 5.9000 0. 0. + 592 5.9100 0. 0. + 593 5.9200 0. 0. + 594 5.9300 0. 0. + 595 5.9400 0. 0. + 596 5.9500 0. 0. + 597 5.9600 0. 0. + 598 5.9700 0. 0. + 599 5.9800 0. 0. + 600 5.9900 0. 0. + 4 + 1 0.0000000000000E+00 -2.7392696720782E+00 + 2 1.0000000000000E-02 -2.7392215082763E+00 + 3 2.0000000000000E-02 -2.7390768516102E+00 + 4 3.0000000000000E-02 -2.7388358333454E+00 + 5 4.0000000000000E-02 -2.7384985677445E+00 + 6 5.0000000000000E-02 -2.7380652140687E+00 + 7 6.0000000000000E-02 -2.7375359760041E+00 + 8 7.0000000000000E-02 -2.7369111008800E+00 + 9 8.0000000000000E-02 -2.7361908787147E+00 + 10 9.0000000000000E-02 -2.7353756411130E+00 + 11 1.0000000000000E-01 -2.7344657600146E+00 + 12 1.1000000000000E-01 -2.7334616463048E+00 + 13 1.2000000000000E-01 -2.7323637483000E+00 + 14 1.3000000000000E-01 -2.7311725501189E+00 + 15 1.4000000000000E-01 -2.7298885699537E+00 + 16 1.5000000000000E-01 -2.7285123582420E+00 + 17 1.6000000000000E-01 -2.7270444957643E+00 + 18 1.7000000000000E-01 -2.7254855916790E+00 + 19 1.8000000000000E-01 -2.7238362814954E+00 + 20 1.9000000000000E-01 -2.7220972250111E+00 + 21 2.0000000000000E-01 -2.7202691042068E+00 + 22 2.1000000000000E-01 -2.7183526211396E+00 + 23 2.2000000000000E-01 -2.7163484958079E+00 + 24 2.3000000000000E-01 -2.7142574640259E+00 + 25 2.4000000000000E-01 -2.7120802753135E+00 + 26 2.5000000000000E-01 -2.7098176907857E+00 + 27 2.6000000000000E-01 -2.7074704810876E+00 + 28 2.7000000000000E-01 -2.7050394243528E+00 + 29 2.8000000000000E-01 -2.7025253041926E+00 + 30 2.9000000000000E-01 -2.6999289077407E+00 + 31 3.0000000000000E-01 -2.6972510237380E+00 + 32 3.1000000000000E-01 -2.6944924406723E+00 + 33 3.2000000000000E-01 -2.6916539449686E+00 + 34 3.3000000000000E-01 -2.6887363192333E+00 + 35 3.4000000000000E-01 -2.6857403405683E+00 + 36 3.5000000000000E-01 -2.6826667789299E+00 + 37 3.6000000000000E-01 -2.6795163955609E+00 + 38 3.7000000000000E-01 -2.6762899414732E+00 + 39 3.8000000000000E-01 -2.6729881560004E+00 + 40 3.9000000000000E-01 -2.6696117654181E+00 + 41 4.0000000000000E-01 -2.6661614816019E+00 + 42 4.1000000000000E-01 -2.6626380007851E+00 + 43 4.2000000000000E-01 -2.6590420023580E+00 + 44 4.3000000000000E-01 -2.6553741477316E+00 + 45 4.4000000000000E-01 -2.6516350792775E+00 + 46 4.5000000000000E-01 -2.6478254193328E+00 + 47 4.6000000000000E-01 -2.6439457692683E+00 + 48 4.7000000000000E-01 -2.6399967086339E+00 + 49 4.8000000000000E-01 -2.6359787943761E+00 + 50 4.9000000000000E-01 -2.6318925601269E+00 + 51 5.0000000000000E-01 -2.6277385155786E+00 + 52 5.1000000000000E-01 -2.6235171459265E+00 + 53 5.2000000000000E-01 -2.6192289114155E+00 + 54 5.3000000000000E-01 -2.6148742469544E+00 + 55 5.4000000000000E-01 -2.6104535618319E+00 + 56 5.5000000000000E-01 -2.6059672395302E+00 + 57 5.6000000000000E-01 -2.6014156376233E+00 + 58 5.7000000000000E-01 -2.5967990877900E+00 + 59 5.8000000000000E-01 -2.5921178959213E+00 + 60 5.9000000000000E-01 -2.5873723423418E+00 + 61 6.0000000000000E-01 -2.5825626821384E+00 + 62 6.1000000000000E-01 -2.5776891455980E+00 + 63 6.2000000000000E-01 -2.5727519387619E+00 + 64 6.3000000000000E-01 -2.5677512440973E+00 + 65 6.4000000000000E-01 -2.5626872212827E+00 + 66 6.5000000000000E-01 -2.5575600081027E+00 + 67 6.6000000000000E-01 -2.5523697214700E+00 + 68 6.7000000000000E-01 -2.5471164585525E+00 + 69 6.8000000000000E-01 -2.5418002980204E+00 + 70 6.9000000000000E-01 -2.5364213013892E+00 + 71 7.0000000000000E-01 -2.5309795144799E+00 + 72 7.1000000000000E-01 -2.5254749689846E+00 + 73 7.2000000000000E-01 -2.5199076841129E+00 + 74 7.3000000000000E-01 -2.5142776683317E+00 + 75 7.4000000000000E-01 -2.5085849212046E+00 + 76 7.5000000000000E-01 -2.5028294352977E+00 + 77 7.6000000000000E-01 -2.4970111981380E+00 + 78 7.7000000000000E-01 -2.4911301942510E+00 + 79 7.8000000000000E-01 -2.4851864072580E+00 + 80 7.9000000000000E-01 -2.4791798219786E+00 + 81 8.0000000000000E-01 -2.4731104265866E+00 + 82 8.1000000000000E-01 -2.4669782147954E+00 + 83 8.2000000000000E-01 -2.4607831880195E+00 + 84 8.3000000000000E-01 -2.4545253575707E+00 + 85 8.4000000000000E-01 -2.4482047467971E+00 + 86 8.5000000000000E-01 -2.4418213932385E+00 + 87 8.6000000000000E-01 -2.4353753507197E+00 + 88 8.7000000000000E-01 -2.4288666914030E+00 + 89 8.8000000000000E-01 -2.4222955077720E+00 + 90 8.9000000000000E-01 -2.4156619145433E+00 + 91 9.0000000000000E-01 -2.4089660505312E+00 + 92 9.1000000000000E-01 -2.4022080803967E+00 + 93 9.2000000000000E-01 -2.3953881962075E+00 + 94 9.3000000000000E-01 -2.3885066191329E+00 + 95 9.4000000000000E-01 -2.3815636007013E+00 + 96 9.5000000000000E-01 -2.3745594241945E+00 + 97 9.6000000000000E-01 -2.3674944057656E+00 + 98 9.7000000000000E-01 -2.3603688954939E+00 + 99 9.8000000000000E-01 -2.3531832782298E+00 + 100 9.9000000000000E-01 -2.3459379743736E+00 + 101 1.0000000000000E+00 -2.3386334404307E+00 + 102 1.0100000000000E+00 -2.3312701694836E+00 + 103 1.0200000000000E+00 -2.3238486914660E+00 + 104 1.0300000000000E+00 -2.3163695733160E+00 + 105 1.0400000000000E+00 -2.3088334189652E+00 + 106 1.0500000000000E+00 -2.3012408692183E+00 + 107 1.0600000000000E+00 -2.2935926014450E+00 + 108 1.0700000000000E+00 -2.2858893291832E+00 + 109 1.0800000000000E+00 -2.2781318015886E+00 + 110 1.0900000000000E+00 -2.2703208027864E+00 + 111 1.1000000000000E+00 -2.2624571510801E+00 + 112 1.1100000000000E+00 -2.2545416981060E+00 + 113 1.1200000000000E+00 -2.2465753278420E+00 + 114 1.1300000000000E+00 -2.2385589555852E+00 + 115 1.1400000000000E+00 -2.2304935268293E+00 + 116 1.1500000000000E+00 -2.2223800160795E+00 + 117 1.1600000000000E+00 -2.2142194256645E+00 + 118 1.1700000000000E+00 -2.2060127844444E+00 + 119 1.1800000000000E+00 -2.1977611465812E+00 + 120 1.1900000000000E+00 -2.1894655902116E+00 + 121 1.2000000000000E+00 -2.1811272162064E+00 + 122 1.2100000000000E+00 -2.1727471468867E+00 + 123 1.2200000000000E+00 -2.1643265247828E+00 + 124 1.2300000000000E+00 -2.1558665114616E+00 + 125 1.2400000000000E+00 -2.1473682863420E+00 + 126 1.2500000000000E+00 -2.1388330456416E+00 + 127 1.2600000000000E+00 -2.1302620013227E+00 + 128 1.2700000000000E+00 -2.1216563801696E+00 + 129 1.2800000000000E+00 -2.1130174229145E+00 + 130 1.2900000000000E+00 -2.1043463834652E+00 + 131 1.3000000000000E+00 -2.0956445282327E+00 + 132 1.3100000000000E+00 -2.0869131355504E+00 + 133 1.3200000000000E+00 -2.0781534951886E+00 + 134 1.3300000000000E+00 -2.0693669079889E+00 + 135 1.3400000000000E+00 -2.0605546855949E+00 + 136 1.3500000000000E+00 -2.0517181502593E+00 + 137 1.3600000000000E+00 -2.0428586348117E+00 + 138 1.3700000000000E+00 -2.0339774826429E+00 + 139 1.3800000000000E+00 -2.0250760478601E+00 + 140 1.3900000000000E+00 -2.0161556954684E+00 + 141 1.4000000000000E+00 -2.0072178016613E+00 + 142 1.4100000000000E+00 -1.9982637541849E+00 + 143 1.4200000000000E+00 -1.9892949527564E+00 + 144 1.4300000000000E+00 -1.9803128095323E+00 + 145 1.4400000000000E+00 -1.9713187496517E+00 + 146 1.4500000000000E+00 -1.9623142117814E+00 + 147 1.4600000000000E+00 -1.9533006487064E+00 + 148 1.4700000000000E+00 -1.9442795279448E+00 + 149 1.4800000000000E+00 -1.9352523323372E+00 + 150 1.4900000000000E+00 -1.9262205606730E+00 + 151 1.5000000000000E+00 -1.9171857282677E+00 + 152 1.5100000000000E+00 -1.9081493675410E+00 + 153 1.5200000000000E+00 -1.8991130285386E+00 + 154 1.5300000000000E+00 -1.8900782794434E+00 + 155 1.5400000000000E+00 -1.8810467070023E+00 + 156 1.5500000000000E+00 -1.8720199169182E+00 + 157 1.5600000000000E+00 -1.8629995341791E+00 + 158 1.5700000000000E+00 -1.8539872032912E+00 + 159 1.5800000000000E+00 -1.8449845884704E+00 + 160 1.5900000000000E+00 -1.8359933737254E+00 + 161 1.6000000000000E+00 -1.8270152628724E+00 + 162 1.6100000000000E+00 -1.8180519794425E+00 + 163 1.6200000000000E+00 -1.8091052665206E+00 + 164 1.6300000000000E+00 -1.8001768864746E+00 + 165 1.6400000000000E+00 -1.7912686205786E+00 + 166 1.6500000000000E+00 -1.7823822685659E+00 + 167 1.6600000000000E+00 -1.7735196480544E+00 + 168 1.6700000000000E+00 -1.7646825938868E+00 + 169 1.6800000000000E+00 -1.7558729573566E+00 + 170 1.6900000000000E+00 -1.7470926053490E+00 + 171 1.7000000000000E+00 -1.7383434193649E+00 + 172 1.7100000000000E+00 -1.7296272944353E+00 + 173 1.7200000000000E+00 -1.7209461379579E+00 + 174 1.7300000000000E+00 -1.7123018684072E+00 + 175 1.7400000000000E+00 -1.7036964139401E+00 + 176 1.7500000000000E+00 -1.6951317109239E+00 + 177 1.7600000000000E+00 -1.6866097023351E+00 + 178 1.7700000000000E+00 -1.6781323360738E+00 + 179 1.7800000000000E+00 -1.6697015631729E+00 + 180 1.7900000000000E+00 -1.6613193359162E+00 + 181 1.8000000000000E+00 -1.6529876058918E+00 + 182 1.8100000000000E+00 -1.6447083218923E+00 + 183 1.8200000000000E+00 -1.6364834271738E+00 + 184 1.8300000000000E+00 -1.6283148603816E+00 + 185 1.8400000000000E+00 -1.6202045298086E+00 + 186 1.8500000000000E+00 -1.6121542447919E+00 + 187 1.8600000000000E+00 -1.6041656615430E+00 + 188 1.8700000000000E+00 -1.5962402808528E+00 + 189 1.8800000000000E+00 -1.5883794485976E+00 + 190 1.8900000000000E+00 -1.5805843494204E+00 + 191 1.9000000000000E+00 -1.5728560058728E+00 + 192 1.9100000000000E+00 -1.5651953391874E+00 + 193 1.9200000000000E+00 -1.5576031405110E+00 + 194 1.9300000000000E+00 -1.5500783944914E+00 + 195 1.9400000000000E+00 -1.5426169004064E+00 + 196 1.9500000000000E+00 -1.5352137799514E+00 + 197 1.9600000000000E+00 -1.5278672652558E+00 + 198 1.9700000000000E+00 -1.5205758106563E+00 + 199 1.9800000000000E+00 -1.5133380662266E+00 + 200 1.9900000000000E+00 -1.5061540435633E+00 + 201 2.0000000000000E+00 -1.4990236677885E+00 + 202 2.0100000000000E+00 -1.4919461982952E+00 + 203 2.0200000000000E+00 -1.4849213354008E+00 + 204 2.0300000000000E+00 -1.4779486183207E+00 + 205 2.0400000000000E+00 -1.4710275932847E+00 + 206 2.0500000000000E+00 -1.4641578020526E+00 + 207 2.0600000000000E+00 -1.4573387805689E+00 + 208 2.0700000000000E+00 -1.4505700646711E+00 + 209 2.0800000000000E+00 -1.4438511924657E+00 + 210 2.0900000000000E+00 -1.4371817067600E+00 + 211 2.1000000000000E+00 -1.4305611570724E+00 + 212 2.1100000000000E+00 -1.4239891012947E+00 + 213 2.1200000000000E+00 -1.4174651070373E+00 + 214 2.1300000000000E+00 -1.4109887526934E+00 + 215 2.1400000000000E+00 -1.4045596282553E+00 + 216 2.1500000000000E+00 -1.3981773359026E+00 + 217 2.1600000000000E+00 -1.3918414903981E+00 + 218 2.1700000000000E+00 -1.3855517193118E+00 + 219 2.1800000000000E+00 -1.3793076630944E+00 + 220 2.1900000000000E+00 -1.3731089750205E+00 + 221 2.2000000000000E+00 -1.3669553210221E+00 + 222 2.2100000000000E+00 -1.3608463794260E+00 + 223 2.2200000000000E+00 -1.3547818406103E+00 + 224 2.2300000000000E+00 -1.3487614065950E+00 + 225 2.2400000000000E+00 -1.3427847905756E+00 + 226 2.2500000000000E+00 -1.3368517164110E+00 + 227 2.2600000000000E+00 -1.3309619180764E+00 + 228 2.2700000000000E+00 -1.3251151390869E+00 + 229 2.2800000000000E+00 -1.3193111318998E+00 + 230 2.2900000000000E+00 -1.3135496573012E+00 + 231 2.3000000000000E+00 -1.3078304837842E+00 + 232 2.3100000000000E+00 -1.3021533869206E+00 + 233 2.3200000000000E+00 -1.2965181487319E+00 + 234 2.3300000000000E+00 -1.2909245570619E+00 + 235 2.3400000000000E+00 -1.2853724049561E+00 + 236 2.3500000000000E+00 -1.2798614900470E+00 + 237 2.3600000000000E+00 -1.2743916139510E+00 + 238 2.3700000000000E+00 -1.2689625816765E+00 + 239 2.3800000000000E+00 -1.2635742010459E+00 + 240 2.3900000000000E+00 -1.2582262821321E+00 + 241 2.4000000000000E+00 -1.2529186367120E+00 + 242 2.4100000000000E+00 -1.2476510777363E+00 + 243 2.4200000000000E+00 -1.2424234188178E+00 + 244 2.4300000000000E+00 -1.2372354737392E+00 + 245 2.4400000000000E+00 -1.2320870559789E+00 + 246 2.4500000000000E+00 -1.2269779782581E+00 + 247 2.4600000000000E+00 -1.2219080521082E+00 + 248 2.4700000000000E+00 -1.2168770874593E+00 + 249 2.4800000000000E+00 -1.2118848922500E+00 + 250 2.4900000000000E+00 -1.2069312720584E+00 + 251 2.5000000000000E+00 -1.2020160297568E+00 + 252 2.5100000000000E+00 -1.1971389651873E+00 + 253 2.5200000000000E+00 -1.1922998748602E+00 + 254 2.5300000000000E+00 -1.1874985516761E+00 + 255 2.5400000000000E+00 -1.1827347846701E+00 + 256 2.5500000000000E+00 -1.1780083587793E+00 + 257 2.5600000000000E+00 -1.1733190546339E+00 + 258 2.5700000000000E+00 -1.1686666483712E+00 + 259 2.5800000000000E+00 -1.1640509114734E+00 + 260 2.5900000000000E+00 -1.1594716106279E+00 + 261 2.6000000000000E+00 -1.1549285076122E+00 + 262 2.6100000000000E+00 -1.1504213592006E+00 + 263 2.6200000000000E+00 -1.1459499170948E+00 + 264 2.6300000000000E+00 -1.1415139278775E+00 + 265 2.6400000000000E+00 -1.1371131329881E+00 + 266 2.6500000000000E+00 -1.1327472687211E+00 + 267 2.6600000000000E+00 -1.1284160662466E+00 + 268 2.6700000000000E+00 -1.1241192516519E+00 + 269 2.6800000000000E+00 -1.1198565460052E+00 + 270 2.6900000000000E+00 -1.1156276654393E+00 + 271 2.7000000000000E+00 -1.1114323212554E+00 + 272 2.7100000000000E+00 -1.1072702200469E+00 + 273 2.7200000000000E+00 -1.1031410638414E+00 + 274 2.7300000000000E+00 -1.0990445502613E+00 + 275 2.7400000000000E+00 -1.0949803727018E+00 + 276 2.7500000000000E+00 -1.0909482205245E+00 + 277 2.7600000000000E+00 -1.0869477792676E+00 + 278 2.7700000000000E+00 -1.0829787308702E+00 + 279 2.7800000000000E+00 -1.0790407539110E+00 + 280 2.7900000000000E+00 -1.0751335238584E+00 + 281 2.8000000000000E+00 -1.0712567133333E+00 + 282 2.8100000000000E+00 -1.0674099923826E+00 + 283 2.8200000000000E+00 -1.0635930287616E+00 + 284 2.8300000000000E+00 -1.0598054882244E+00 + 285 2.8400000000000E+00 -1.0560470348224E+00 + 286 2.8500000000000E+00 -1.0523173312087E+00 + 287 2.8600000000000E+00 -1.0486160389468E+00 + 288 2.8700000000000E+00 -1.0449428188234E+00 + 289 2.8800000000000E+00 -1.0412973311637E+00 + 290 2.8900000000000E+00 -1.0376792361481E+00 + 291 2.9000000000000E+00 -1.0340881941293E+00 + 292 2.9100000000000E+00 -1.0305238659480E+00 + 293 2.9200000000000E+00 -1.0269859132470E+00 + 294 2.9300000000000E+00 -1.0234739987826E+00 + 295 2.9400000000000E+00 -1.0199877867311E+00 + 296 2.9500000000000E+00 -1.0165269429903E+00 + 297 2.9600000000000E+00 -1.0130911354756E+00 + 298 2.9700000000000E+00 -1.0096800344086E+00 + 299 2.9800000000000E+00 -1.0062933125969E+00 + 300 2.9900000000000E+00 -1.0029306457071E+00 + 301 3.0000000000000E+00 -9.9959171252634E-01 + 302 3.0100000000000E+00 -9.9627619521478E-01 + 303 3.0200000000000E+00 -9.9298377954643E-01 + 304 3.0300000000000E+00 -9.8971415513869E-01 + 305 3.0400000000000E+00 -9.8646701566985E-01 + 306 3.0500000000000E+00 -9.8324205908380E-01 + 307 3.0600000000000E+00 -9.8003898778169E-01 + 308 3.0700000000000E+00 -9.7685750880018E-01 + 309 3.0800000000000E+00 -9.7369733397583E-01 + 310 3.0900000000000E+00 -9.7055818009581E-01 + 311 3.1000000000000E+00 -9.6743976903398E-01 + 312 3.1100000000000E+00 -9.6434182787269E-01 + 313 3.1200000000000E+00 -9.6126408901037E-01 + 314 3.1300000000000E+00 -9.5820629025478E-01 + 315 3.1400000000000E+00 -9.5516817490141E-01 + 316 3.1500000000000E+00 -9.5214949179765E-01 + 317 3.1600000000000E+00 -9.4914999539334E-01 + 318 3.1700000000000E+00 -9.4616944577760E-01 + 319 3.1800000000000E+00 -9.4320760869717E-01 + 320 3.1900000000000E+00 -9.4026425556509E-01 + 321 3.2000000000000E+00 -9.3733916347478E-01 + 322 3.2100000000000E+00 -9.3443211517651E-01 + 323 3.2200000000000E+00 -9.3154289900027E-01 + 324 3.2300000000000E+00 -9.2867130883439E-01 + 325 3.2400000000000E+00 -9.2581714414478E-01 + 326 3.2500000000000E+00 -9.2298020988018E-01 + 327 3.2600000000000E+00 -9.2016031633082E-01 + 328 3.2700000000000E+00 -9.1735727907065E-01 + 329 3.2800000000000E+00 -9.1457091889968E-01 + 330 3.2900000000000E+00 -9.1180106172571E-01 + 331 3.3000000000000E+00 -9.0904753844164E-01 + 332 3.3100000000000E+00 -9.0631018481175E-01 + 333 3.3200000000000E+00 -9.0358884134703E-01 + 334 3.3300000000000E+00 -9.0088335317121E-01 + 335 3.3400000000000E+00 -8.9819356988200E-01 + 336 3.3500000000000E+00 -8.9551934540733E-01 + 337 3.3600000000000E+00 -8.9286053785672E-01 + 338 3.3700000000000E+00 -8.9021700936879E-01 + 339 3.3800000000000E+00 -8.8758862595533E-01 + 340 3.3900000000000E+00 -8.8497525734261E-01 + 341 3.4000000000000E+00 -8.8237677681034E-01 + 342 3.4100000000000E+00 -8.7979306102931E-01 + 343 3.4200000000000E+00 -8.7722398989801E-01 + 344 3.4300000000000E+00 -8.7466944637868E-01 + 345 3.4400000000000E+00 -8.7212931633355E-01 + 346 3.4500000000000E+00 -8.6960348836191E-01 + 347 3.4600000000000E+00 -8.6709185363832E-01 + 348 3.4700000000000E+00 -8.6459430575260E-01 + 349 3.4800000000000E+00 -8.6211074055181E-01 + 350 3.4900000000000E+00 -8.5964105598529E-01 + 351 3.5000000000000E+00 -8.5718515195256E-01 + 352 3.5100000000000E+00 -8.5474293015498E-01 + 353 3.5200000000000E+00 -8.5231429395122E-01 + 354 3.5300000000000E+00 -8.4989914821718E-01 + 355 3.5400000000000E+00 -8.4749739921054E-01 + 356 3.5500000000000E+00 -8.4510895444038E-01 + 357 3.5600000000000E+00 -8.4273372254212E-01 + 358 3.5700000000000E+00 -8.4037161315801E-01 + 359 3.5800000000000E+00 -8.3802253682354E-01 + 360 3.5900000000000E+00 -8.3568640485969E-01 + 361 3.6000000000000E+00 -8.3336312927172E-01 + 362 3.6100000000000E+00 -8.3105262265391E-01 + 363 3.6200000000000E+00 -8.2875479810132E-01 + 364 3.6300000000000E+00 -8.2646956912769E-01 + 365 3.6400000000000E+00 -8.2419684959032E-01 + 366 3.6500000000000E+00 -8.2193655362146E-01 + 367 3.6600000000000E+00 -8.1968859556651E-01 + 368 3.6700000000000E+00 -8.1745288992889E-01 + 369 3.6800000000000E+00 -8.1522935132148E-01 + 370 3.6900000000000E+00 -8.1301789442483E-01 + 371 3.7000000000000E+00 -8.1081843395154E-01 + 372 3.7100000000000E+00 -8.0863088461730E-01 + 373 3.7200000000000E+00 -8.0645516111781E-01 + 374 3.7300000000000E+00 -8.0429117811201E-01 + 375 3.7400000000000E+00 -8.0213885021080E-01 + 376 3.7500000000000E+00 -7.9999809197169E-01 + 377 3.7600000000000E+00 -7.9786881789860E-01 + 378 3.7700000000000E+00 -7.9575094244686E-01 + 379 3.7800000000000E+00 -7.9364438003298E-01 + 380 3.7900000000000E+00 -7.9154904504897E-01 + 381 3.8000000000000E+00 -7.8946485188102E-01 + 382 3.8100000000000E+00 -7.8739171493197E-01 + 383 3.8200000000000E+00 -7.8532954864754E-01 + 384 3.8300000000000E+00 -7.8327826754575E-01 + 385 3.8400000000000E+00 -7.8123778624929E-01 + 386 3.8500000000000E+00 -7.7920801952063E-01 + 387 3.8600000000000E+00 -7.7718888229928E-01 + 388 3.8700000000000E+00 -7.7518028974105E-01 + 389 3.8800000000000E+00 -7.7318215725890E-01 + 390 3.8900000000000E+00 -7.7119440056505E-01 + 391 3.9000000000000E+00 -7.6921693571407E-01 + 392 3.9100000000000E+00 -7.6724967914646E-01 + 393 3.9200000000000E+00 -7.6529254773266E-01 + 394 3.9300000000000E+00 -7.6334545881692E-01 + 395 3.9400000000000E+00 -7.6140833026093E-01 + 396 3.9500000000000E+00 -7.5948108048687E-01 + 397 3.9600000000000E+00 -7.5756362851946E-01 + 398 3.9700000000000E+00 -7.5565589402712E-01 + 399 3.9800000000000E+00 -7.5375779736145E-01 + 400 3.9900000000000E+00 -7.5186925959541E-01 + 401 4.0000000000000E+00 -7.4999020255949E-01 + 402 4.0100000000000E+00 -7.4812054887597E-01 + 403 4.0200000000000E+00 -7.4626022199115E-01 + 404 4.0300000000000E+00 -7.4440914620490E-01 + 405 4.0400000000000E+00 -7.4256724669826E-01 + 406 4.0500000000000E+00 -7.4073444955798E-01 + 407 4.0600000000000E+00 -7.3891068179876E-01 + 408 4.0700000000000E+00 -7.3709587138264E-01 + 409 4.0800000000000E+00 -7.3528994723541E-01 + 410 4.0900000000000E+00 -7.3349283926065E-01 + 411 4.1000000000000E+00 -7.3170447835033E-01 + 412 4.1100000000000E+00 -7.2992479639306E-01 + 413 4.1200000000000E+00 -7.2815372627921E-01 + 414 4.1300000000000E+00 -7.2639120190322E-01 + 415 4.1400000000000E+00 -7.2463715816354E-01 + 416 4.1500000000000E+00 -7.2289153095920E-01 + 417 4.1600000000000E+00 -7.2115425718404E-01 + 418 4.1700000000000E+00 -7.1942527471858E-01 + 419 4.1800000000000E+00 -7.1770452241953E-01 + 420 4.1900000000000E+00 -7.1599194010733E-01 + 421 4.2000000000000E+00 -7.1428746855019E-01 + 422 4.2100000000000E+00 -7.1259104944647E-01 + 423 4.2200000000000E+00 -7.1090262540564E-01 + 424 4.2300000000000E+00 -7.0922213992759E-01 + 425 4.2400000000000E+00 -7.0754953738037E-01 + 426 4.2500000000000E+00 -7.0588476297565E-01 + 427 4.2600000000000E+00 -7.0422776274322E-01 + 428 4.2700000000000E+00 -7.0257848350450E-01 + 429 4.2800000000000E+00 -7.0093687284496E-01 + 430 4.2900000000000E+00 -6.9930287908582E-01 + 431 4.3000000000000E+00 -6.9767645125496E-01 + 432 4.3100000000000E+00 -6.9605753905740E-01 + 433 4.3200000000000E+00 -6.9444609284538E-01 + 434 4.3300000000000E+00 -6.9284206358849E-01 + 435 4.3400000000000E+00 -6.9124540284342E-01 + 436 4.3500000000000E+00 -6.8965606272425E-01 + 437 4.3600000000000E+00 -6.8807399587271E-01 + 438 4.3700000000000E+00 -6.8649915542902E-01 + 439 4.3800000000000E+00 -6.8493149500333E-01 + 440 4.3900000000000E+00 -6.8337096864764E-01 + 441 4.4000000000000E+00 -6.8181753082872E-01 + 442 4.4100000000000E+00 -6.8027113640195E-01 + 443 4.4200000000000E+00 -6.7873174058593E-01 + 444 4.4300000000000E+00 -6.7719929893858E-01 + 445 4.4400000000000E+00 -6.7567376733412E-01 + 446 4.4500000000000E+00 -6.7415510194144E-01 + 447 4.4600000000000E+00 -6.7264325920395E-01 + 448 4.4700000000000E+00 -6.7113819582051E-01 + 449 4.4800000000000E+00 -6.6963986872814E-01 + 450 4.4900000000000E+00 -6.6814823508609E-01 + 451 4.5000000000000E+00 -6.6666325226126E-01 + 452 4.5100000000000E+00 -6.6518487781552E-01 + 453 4.5200000000000E+00 -6.6371306949426E-01 + 454 4.5300000000000E+00 -6.6224778521659E-01 + 455 4.5400000000000E+00 -6.6078898306729E-01 + 456 4.5500000000000E+00 -6.5933662128985E-01 + 457 4.5600000000000E+00 -6.5789065828148E-01 + 458 4.5700000000000E+00 -6.5645105258944E-01 + 459 4.5800000000000E+00 -6.5501776290853E-01 + 460 4.5900000000000E+00 -6.5359074808053E-01 + 461 4.6000000000000E+00 -6.5216996709450E-01 + 462 4.6100000000000E+00 -6.5075537908853E-01 + 463 4.6200000000000E+00 -6.4934694335288E-01 + 464 4.6300000000000E+00 -6.4794461933400E-01 + 465 4.6400000000000E+00 -6.4654836663979E-01 + 466 4.6500000000000E+00 -6.4515814504589E-01 + 467 4.6600000000000E+00 -6.4377391450273E-01 + 468 4.6700000000000E+00 -6.4239563514361E-01 + 469 4.6800000000000E+00 -6.4102326729343E-01 + 470 4.6900000000000E+00 -6.3965677147801E-01 + 471 4.7000000000000E+00 -6.3829610843415E-01 + 472 4.7100000000000E+00 -6.3694123912003E-01 + 473 4.7200000000000E+00 -6.3559212472604E-01 + 474 4.7300000000000E+00 -6.3424872668589E-01 + 475 4.7400000000000E+00 -6.3291100668792E-01 + 476 4.7500000000000E+00 -6.3157892668660E-01 + 477 4.7600000000000E+00 -6.3025244891382E-01 + 478 4.7700000000000E+00 -6.2893153589043E-01 + 479 4.7800000000000E+00 -6.2761615043734E-01 + 480 4.7900000000000E+00 -6.2630625568650E-01 + 481 4.8000000000000E+00 -6.2500181509166E-01 + 482 4.8100000000000E+00 -6.2370279243859E-01 + 483 4.8200000000000E+00 -6.2240915185482E-01 + 484 4.8300000000000E+00 -6.2112085781907E-01 + 485 4.8400000000000E+00 -6.1983787516985E-01 + 486 4.8500000000000E+00 -6.1856016911342E-01 + 487 4.8600000000000E+00 -6.1728770523141E-01 + 488 4.8700000000000E+00 -6.1602044948715E-01 + 489 4.8800000000000E+00 -6.1475836823152E-01 + 490 4.8900000000000E+00 -6.1350142820814E-01 + 491 4.9000000000000E+00 -6.1224959655726E-01 + 492 4.9100000000000E+00 -6.1100284081904E-01 + 493 4.9200000000000E+00 -6.0976112893613E-01 + 494 4.9300000000000E+00 -6.0852442925484E-01 + 495 4.9400000000000E+00 -6.0729271052573E-01 + 496 4.9500000000000E+00 -6.0606594190339E-01 + 497 4.9600000000000E+00 -6.0484409294492E-01 + 498 4.9700000000000E+00 -6.0362713360775E-01 + 499 4.9800000000000E+00 -6.0241503424667E-01 + 500 4.9900000000000E+00 -6.0120776560965E-01 + 501 5.0000000000000E+00 -6.0000529883309E-01 + 502 5.0100000000000E+00 -5.9880760543625E-01 + 503 5.0200000000000E+00 -5.9761465731463E-01 + 504 5.0300000000000E+00 -5.9642642673287E-01 + 505 5.0400000000000E+00 -5.9524288631693E-01 + 506 5.0500000000000E+00 -5.9406400904534E-01 + 507 5.0600000000000E+00 -5.9288976824010E-01 + 508 5.0700000000000E+00 -5.9172013755699E-01 + 509 5.0800000000000E+00 -5.9055509097514E-01 + 510 5.0900000000000E+00 -5.8939460278640E-01 + 511 5.1000000000000E+00 -5.8823864758417E-01 + 512 5.1100000000000E+00 -5.8708720025193E-01 + 513 5.1200000000000E+00 -5.8594023595138E-01 + 514 5.1300000000000E+00 -5.8479773011052E-01 + 515 5.1400000000000E+00 -5.8365965841143E-01 + 516 5.1500000000000E+00 -5.8252599677797E-01 + 517 5.1600000000000E+00 -5.8139672136343E-01 + 518 5.1700000000000E+00 -5.8027180853819E-01 + 519 5.1800000000000E+00 -5.7915123487751E-01 + 520 5.1900000000000E+00 -5.7803497714924E-01 + 521 5.2000000000000E+00 -5.7692301230198E-01 + 522 5.2100000000000E+00 -5.7581531745331E-01 + 523 5.2200000000000E+00 -5.7471186987819E-01 + 524 5.2300000000000E+00 -5.7361264699798E-01 + 525 5.2400000000000E+00 -5.7251762636965E-01 + 526 5.2500000000000E+00 -5.7142678567527E-01 + 527 5.2600000000000E+00 -5.7034010271228E-01 + 528 5.2700000000000E+00 -5.6925755538413E-01 + 529 5.2800000000000E+00 -5.6817912169119E-01 + 530 5.2900000000000E+00 -5.6710477972264E-01 + 531 5.3000000000000E+00 -5.6603450769755E-01 + 532 5.3100000000000E+00 -5.6496828381550E-01 + 533 5.3200000000000E+00 -5.6390608629628E-01 + 534 5.3300000000000E+00 -5.6284789300507E-01 + 535 5.3400000000000E+00 -5.6179368248202E-01 + 536 5.3500000000000E+00 -5.6074343505167E-01 + 537 5.3600000000000E+00 -5.5969712944247E-01 + 538 5.3700000000000E+00 -5.5865474321284E-01 + 539 5.3800000000000E+00 -5.5761625301557E-01 + 540 5.3900000000000E+00 -5.5658163468224E-01 + 541 5.4000000000000E+00 -5.5555089392050E-01 + 542 5.4100000000000E+00 -5.5452395943853E-01 + 543 5.4200000000000E+00 -5.5350080313175E-01 + 544 5.4300000000000E+00 -5.5248134013012E-01 + 545 5.4400000000000E+00 -5.5146573921212E-01 + 546 5.4500000000000E+00 -5.5045418308968E-01 + 547 5.4600000000000E+00 -5.4944687023909E-01 + 548 5.4700000000000E+00 -5.4844370752474E-01 + 549 5.4800000000000E+00 -5.4744425961923E-01 + 550 5.4900000000000E+00 -5.4644815372931E-01 + 551 5.5000000000000E+00 -5.4545503046859E-01 + 552 5.5100000000000E+00 -5.4446513801899E-01 + 553 5.5200000000000E+00 -5.4347861835718E-01 + 554 5.5300000000000E+00 -5.4249576056366E-01 + 555 5.5400000000000E+00 -5.4151649835681E-01 + 556 5.5500000000000E+00 -5.4054080508591E-01 + 557 5.5600000000000E+00 -5.3956861805896E-01 + 558 5.5700000000000E+00 -5.3859991077764E-01 + 559 5.5800000000000E+00 -5.3763467829585E-01 + 560 5.5900000000000E+00 -5.3667289962066E-01 + 561 5.6000000000000E+00 -5.3571455509590E-01 + 562 5.6100000000000E+00 -5.3475962530155E-01 + 563 5.6200000000000E+00 -5.3380809255937E-01 + 564 5.6300000000000E+00 -5.3285994139474E-01 + 565 5.6400000000000E+00 -5.3191515276373E-01 + 566 5.6500000000000E+00 -5.3097370863533E-01 + 567 5.6600000000000E+00 -5.3003559116270E-01 + 568 5.6700000000000E+00 -5.2910078271200E-01 + 569 5.6800000000000E+00 -5.2816926585904E-01 + 570 5.6900000000000E+00 -5.2724102324858E-01 + 571 5.7000000000000E+00 -5.2631603764719E-01 + 572 5.7100000000000E+00 -5.2539429194215E-01 + 573 5.7200000000000E+00 -5.2447576914044E-01 + 574 5.7300000000000E+00 -5.2356045236767E-01 + 575 5.7400000000000E+00 -5.2264832486706E-01 + 576 5.7500000000000E+00 -5.2173936999839E-01 + 577 5.7600000000000E+00 -5.2083357123701E-01 + 578 5.7700000000000E+00 -5.1993091217284E-01 + 579 5.7800000000000E+00 -5.1903137650938E-01 + 580 5.7900000000000E+00 -5.1813494806270E-01 + 581 5.8000000000000E+00 -5.1724161076053E-01 + 582 5.8100000000000E+00 -5.1635134864122E-01 + 583 5.8200000000000E+00 -5.1546414585287E-01 + 584 5.8300000000000E+00 -5.1457998665233E-01 + 585 5.8400000000000E+00 -5.1369885540430E-01 + 586 5.8500000000000E+00 -5.1282073658037E-01 + 587 5.8600000000000E+00 -5.1194561475815E-01 + 588 5.8700000000000E+00 -5.1107347462036E-01 + 589 5.8800000000000E+00 -5.1020430095392E-01 + 590 5.8900000000000E+00 -5.0933807864908E-01 + 591 5.9000000000000E+00 -5.0847479269853E-01 + 592 5.9100000000000E+00 -5.0761442819654E-01 + 593 5.9200000000000E+00 -5.0675697033810E-01 + 594 5.9300000000000E+00 -5.0590240441809E-01 + 595 5.9400000000000E+00 -5.0505071583041E-01 + 596 5.9500000000000E+00 -5.0420189006715E-01 + 597 5.9600000000000E+00 -5.0335591271779E-01 + 598 5.9700000000000E+00 -5.0251276946837E-01 + 599 5.9800000000000E+00 -5.0167244610069E-01 + 600 5.9900000000000E+00 -5.0083492849148E-01 + 1 0.0000000000000E+00 1.7279395960699E+00 -2.8544944186137E-12 -3.2818961903209E+00 4.8721007228636E-09 1.7511699882688E+01 + 2 1.0000000000000E-02 1.7277755085569E+00 -3.2816043408479E-02 -3.2810206661771E+00 1.7509264726253E-01 1.7504391709746E+01 + 3 2.0000000000000E-02 1.7272833335637E+00 -6.5614578770270E-02 -3.2783948246224E+00 3.5003912808222E-01 1.7482470752039E+01 + 4 3.0000000000000E-02 1.7264633336563E+00 -9.8378112654101E-02 -3.2740208575596E+00 5.2469343636479E-01 1.7445962547257E+01 + 5 4.0000000000000E-02 1.7253159462011E+00 -1.3108918084313E-01 -3.2679024154750E+00 6.9890988671178E-01 1.7394907182277E+01 + 6 5.0000000000000E-02 1.7238417829997E+00 -1.6373036290264E-01 -3.2600446034375E+00 8.7254327476546E-01 1.7329360778298E+01 + 7 6.0000000000000E-02 1.7220416297787E+00 -1.9628429669857E-01 -3.2504539754862E+00 1.0454490375499E+00 1.7249395490412E+01 + 8 7.0000000000000E-02 1.7199164455342E+00 -2.2873369285270E-01 -3.2391385274152E+00 1.2174834138074E+00 1.7155099507047E+01 + 9 8.0000000000000E-02 1.7174673617326E+00 -2.6106134911744E-01 -3.2261076879614E+00 1.3885035994561E+00 1.7046578534734E+01 + 10 9.0000000000000E-02 1.7146956813672E+00 -2.9325016465516E-01 -3.2113723085159E+00 1.5583679000355E+00 1.6923941467602E+01 + 11 1.0000000000000E-01 1.7116028778738E+00 -3.2528315420610E-01 -3.1949446511539E+00 1.7269358913963E+00 1.6787337233507E+01 + 12 1.1000000000000E-01 1.7081905939044E+00 -3.5714346212935E-01 -3.1768383752049E+00 1.8940685761918E+00 1.6636908220664E+01 + 13 1.2000000000000E-01 1.7044606399612E+00 -3.8881437630184E-01 -3.1570685222802E+00 2.0596285218338E+00 1.6472818769762E+01 + 14 1.3000000000000E-01 1.7004149928927E+00 -4.2027934185997E-01 -3.1356514997952E+00 2.2234800218683E+00 1.6295250445783E+01 + 15 1.4000000000000E-01 1.6960557942533E+00 -4.5152197476912E-01 -3.1126050630123E+00 2.3854892383693E+00 1.6104396271646E+01 + 16 1.5000000000000E-01 1.6913853485275E+00 -4.8252607520624E-01 -3.0879482956304E+00 2.5455243462616E+00 1.5900464125300E+01 + 17 1.6000000000000E-01 1.6864061212222E+00 -5.1327564074121E-01 -3.0617015889424E+00 2.7034556748487E+00 1.5683678271318E+01 + 18 1.7000000000000E-01 1.6811207368274E+00 -5.4375487930266E-01 -3.0338866195867E+00 2.8591558485407E+00 1.5454273855205E+01 + 19 1.8000000000000E-01 1.6755319766489E+00 -5.7394822191450E-01 -3.0045263259302E+00 3.0124999201775E+00 1.5212500663901E+01 + 20 1.9000000000000E-01 1.6696427765145E+00 -6.0384033518952E-01 -2.9736448831054E+00 3.1633655051998E+00 1.4958621318761E+01 + 21 2.0000000000000E-01 1.6634562243569E+00 -6.3341613356669E-01 -2.9412676767408E+00 3.3116329103103E+00 1.4692911643111E+01 + 22 2.1000000000000E-01 1.6569755576755E+00 -6.6266079127954E-01 -2.9074212754135E+00 3.4571852595225E+00 1.4415659163687E+01 + 23 2.2000000000000E-01 1.6502041608793E+00 -6.9155975404264E-01 -2.8721334018672E+00 3.5999086157797E+00 1.4127163916154E+01 + 24 2.3000000000000E-01 1.6431455625152E+00 -7.2009875044444E-01 -2.8354329030273E+00 3.7396920990542E+00 1.3827737408366E+01 + 25 2.4000000000000E-01 1.6358034323836E+00 -7.4826380303420E-01 -2.7973497188556E+00 3.8764280007586E+00 1.3517702277403E+01 + 26 2.5000000000000E-01 1.6281815785446E+00 -7.7604123909205E-01 -2.7579148500858E+00 4.0100118931118E+00 1.3197391992817E+01 + 27 2.6000000000000E-01 1.6202839442182E+00 -8.0341770107078E-01 -2.7171603248804E+00 4.1403427353750E+00 1.2867150372172E+01 + 28 2.7000000000000E-01 1.6121146045816E+00 -8.3038015669916E-01 -2.6751191644536E+00 4.2673229744841E+00 1.2527331138024E+01 + 29 2.8000000000000E-01 1.6036777634678E+00 -8.5691590873639E-01 -2.6318253477047E+00 4.3908586420356E+00 1.2178297364083E+01 + 30 2.9000000000000E-01 1.5949777499675E+00 -8.8301260436818E-01 -2.5873137749091E+00 4.5108594462284E+00 1.1820421195941E+01 + 31 3.0000000000000E-01 1.5860190149399E+00 -9.0865824423522E-01 -2.5416202305121E+00 4.6272388589839E+00 1.1454083180239E+01 + 32 3.1000000000000E-01 1.5768061274340E+00 -9.3384119108526E-01 -2.4947813450764E+00 4.7399141983450E+00 1.1079671910534E+01 + 33 3.2000000000000E-01 1.5673437710265E+00 -9.5855017804073E-01 -2.4468345564295E+00 4.8488067056616E+00 1.0697583388456E+01 + 34 3.3000000000000E-01 1.5576367400778E+00 -9.8277431647396E-01 -2.3978180700645E+00 4.9538416180730E+00 1.0308220652945E+01 + 35 3.4000000000000E-01 1.5476899359121E+00 -1.0065031034829E+00 -2.3477708188424E+00 5.0549482356550E+00 9.9119931742047E+00 + 36 3.5000000000000E-01 1.5375083629243E+00 -1.0297264289606E+00 -2.2967324220495E+00 5.1520599832132E+00 9.5093163632242E+00 + 37 3.6000000000000E-01 1.5270971246186E+00 -1.0524345822522E+00 -2.2447431438611E+00 5.2451144670147E+00 9.1006109783399E+00 + 38 3.7000000000000E-01 1.5164614195822E+00 -1.0746182583942E+00 -2.1918438512667E+00 5.3340535261730E+00 8.6863027433706E+00 + 39 3.8000000000000E-01 1.5056065373991E+00 -1.0962685639295E+00 -2.1380759715071E+00 5.4188232784870E+00 8.2668216161016E+00 + 40 3.9000000000000E-01 1.4945378545077E+00 -1.1173770222961E+00 -2.0834814490801E+00 5.4993741610460E+00 7.8426013670494E+00 + 41 4.0000000000000E-01 1.4832608300068E+00 -1.1379355787824E+00 -2.0281027023681E+00 5.5756609652080E+00 7.4140790115376E+00 + 42 4.1000000000000E-01 1.4717810014139E+00 -1.1579366050482E+00 -1.9719825799427E+00 5.6476428662860E+00 6.9816942233095E+00 + 43 4.2000000000000E-01 1.4601039803811E+00 -1.1773729032069E+00 -1.9151643166005E+00 5.7152834474953E+00 6.5458888249862E+00 + 44 4.3000000000000E-01 1.4482354483714E+00 -1.1962377094669E+00 -1.8576914891863E+00 5.7785507186540E+00 6.1071062157007E+00 + 45 4.4000000000000E-01 1.4361811523020E+00 -1.2145246973307E+00 -1.7996079722571E+00 5.8374171291549E+00 5.6657908228483E+00 + 46 4.5000000000000E-01 1.4239469001567E+00 -1.2322279803499E+00 -1.7409578936446E+00 5.8918595755597E+00 5.2223875580362E+00 + 47 4.6000000000000E-01 1.4115385565741E+00 -1.2493421144351E+00 -1.6817855899675E+00 5.9418594036977E+00 4.7773412707912E+00 + 48 4.7000000000000E-01 1.3989620384136E+00 -1.2658620997221E+00 -1.6221355621524E+00 5.9874024052428E+00 4.3310962046385E+00 + 49 4.8000000000000E-01 1.3862233103060E+00 -1.2817833819920E+00 -1.5620524310140E+00 6.0284788088792E+00 3.8840954223128E+00 + 50 4.9000000000000E-01 1.3733283801921E+00 -1.2971018536492E+00 -1.5015808929521E+00 6.0650832661451E+00 3.4367803236764E+00 + 51 5.0000000000000E-01 1.3602832948529E+00 -1.3118138542556E+00 -1.4407656758161E+00 6.0972148318380E+00 2.9895900831753E+00 + 52 5.1000000000000E-01 1.3470941354375E+00 -1.3259161706261E+00 -1.3796514949930E+00 6.1248769391393E+00 2.5429611242470E+00 + 53 5.2000000000000E-01 1.3337670129917E+00 -1.3394060364851E+00 -1.3182830097690E+00 6.1480773694992E+00 2.0973265938049E+00 + 54 5.3000000000000E-01 1.3203080639927E+00 -1.3522811316889E+00 -1.2567047800190E+00 6.1668282174819E+00 1.6531158654887E+00 + 55 5.4000000000000E-01 1.3067234458934E+00 -1.3645395810161E+00 -1.1949612232730E+00 6.1811458502961E+00 1.2107540221068E+00 + 56 5.5000000000000E-01 1.2930193326808E+00 -1.3761799525318E+00 -1.1330965722126E+00 6.1910508624784E+00 7.7066136574198E-01 + 57 5.6000000000000E-01 1.2792019104533E+00 -1.3872012555285E+00 -1.0711548326448E+00 6.1965680256637E+00 3.3325292936187E-01 + 58 5.7000000000000E-01 1.2652773730202E+00 -1.3976029380489E+00 -1.0091797420022E+00 6.1977262334246E+00 -1.0106200833082E-01 + 59 5.8000000000000E-01 1.2512519175289E+00 -1.4073848839976E+00 -9.4721472841945E-01 6.1945584414940E+00 -5.3188037528942E-01 + 60 5.9000000000000E-01 1.2371317401216E+00 -1.4165474098458E+00 -8.8530287042991E-01 6.1871016032682E+00 -9.5880577093825E-01 + 61 6.0000000000000E-01 1.2229230316284E+00 -1.4250912609367E+00 -8.2348685732928E-01 6.1753966009860E+00 -1.3814489224585E+00 + 62 6.1000000000000E-01 1.2086319732984E+00 -1.4330176073976E+00 -7.6180895025108E-01 6.1594881723278E+00 -1.7994280812987E+00 + 63 6.2000000000000E-01 1.1942647325739E+00 -1.4403280396671E+00 -7.0031094399615E-01 6.1394248328618E+00 -2.2123694705289E+00 + 64 6.3000000000000E-01 1.1798274589116E+00 -1.4470245636440E+00 -6.3903412965832E-01 6.1152587944368E+00 -2.6199076885853E+00 + 65 6.4000000000000E-01 1.1653262796532E+00 -1.4531095954668E+00 -5.7801925808727E-01 6.0870458794464E+00 -3.0216860898588E+00 + 66 6.5000000000000E-01 1.1507672959511E+00 -1.4585859559326E+00 -5.1730650422703E-01 6.0548454314145E+00 -3.4173571651555E+00 + 67 6.6000000000000E-01 1.1361565787509E+00 -1.4634568645630E+00 -4.5693543236810E-01 6.0187202216805E+00 -3.8065829076372E+00 + 68 6.7000000000000E-01 1.1215001648356E+00 -1.4677259333281E+00 -3.9694496234965E-01 5.9787363527831E+00 -4.1890351445171E+00 + 69 6.8000000000000E-01 1.1068040529333E+00 -1.4713971600368E+00 -3.3737333674552E-01 5.9349631582571E+00 -4.5643958926217E+00 + 70 6.9000000000000E-01 1.0920741998939E+00 -1.4744749214049E+00 -2.7825808906830E-01 5.8874730992986E+00 -4.9323576736961E+00 + 71 7.0000000000000E-01 1.0773165169356E+00 -1.4769639658092E+00 -2.1963601302277E-01 5.8363416583828E+00 -5.2926237660310E+00 + 72 7.1000000000000E-01 1.0625368659656E+00 -1.4788694057403E+00 -1.6154313283743E-01 5.7816472298363E+00 -5.6449085232896E+00 + 73 7.2000000000000E-01 1.0477410559785E+00 -1.4801967099645E+00 -1.0401467470301E-01 5.7234710078456E+00 -5.9889376790462E+00 + 74 7.3000000000000E-01 1.0329348395333E+00 -1.4809516954049E+00 -4.7085039345803E-02 5.6618968718977E+00 -6.3244485094091E+00 + 75 7.4000000000000E-01 1.0181239093141E+00 -1.4811405187547E+00 9.2122242422278E-03 5.5970112696987E+00 -6.6511901195538E+00 + 76 7.5000000000000E-01 1.0033138947750E+00 -1.4807696678333E+00 6.4844443891162E-02 5.5289030979441E+00 -6.9689236321907E+00 + 77 7.6000000000000E-01 9.8851035887298E-01 -1.4798459526975E+00 1.1977984813874E-01 5.4576635810775E+00 -7.2774223802209E+00 + 78 7.7000000000000E-01 9.7371879489156E-01 -1.4783764965205E+00 1.7398758889481E-01 5.3833861482684E+00 -7.5764721407313E+00 + 79 7.8000000000000E-01 9.5894462335558E-01 -1.4763687262495E+00 2.2743776286438E-01 5.3061663086042E+00 -7.8658712082941E+00 + 80 7.9000000000000E-01 9.4419318904126E-01 -1.4738303630563E+00 2.8010143171668E-01 5.2261015247688E+00 -8.1454305398395E+00 + 81 8.0000000000000E-01 9.2946975808253E-01 -1.4707694125917E+00 3.3195064098631E-01 5.1432910856033E+00 -8.4149739757050E+00 + 82 8.1000000000000E-01 9.1477951517570E-01 -1.4671941550582E+00 3.8295843768987E-01 5.0578359771631E+00 -8.6743382313085E+00 + 83 8.2000000000000E-01 9.0012756088432E-01 -1.4631131351118E+00 4.3309888665423E-01 4.9698387538315E+00 -8.9233730568343E+00 + 84 8.3000000000000E-01 8.8551890904575E-01 -1.4585351516083E+00 4.8234708554104E-01 4.8794034065229E+00 -9.1619412132101E+00 + 85 8.4000000000000E-01 8.7095848428107E-01 -1.4534692472049E+00 5.3067917856884E-01 4.7866352337446E+00 -9.3899186074867E+00 + 86 8.5000000000000E-01 8.5645111960962E-01 -1.4479246978315E+00 5.7807236892071E-01 4.6916407075889E+00 -9.6071943195423E+00 + 87 8.6000000000000E-01 8.4200155416937E-01 -1.4419110020446E+00 6.2450492983877E-01 4.5945273459587E+00 -9.8136707386755E+00 + 88 8.7000000000000E-01 8.2761443104434E-01 -1.4354378702769E+00 6.6995621439617E-01 4.4954035774760E+00 -1.0009262901382E+01 + 89 8.8000000000000E-01 8.1329429520000E-01 -1.4285152139951E+00 7.1440666397205E-01 4.3943786107946E+00 -1.0193899142129E+01 + 90 8.9000000000000E-01 7.9904559152745E-01 -1.4211531347803E+00 7.5783781539448E-01 4.2915622981341E+00 -1.0367522834581E+01 + 91 9.0000000000000E-01 7.8487266299715E-01 -1.4133619133432E+00 8.0023230676437E-01 4.1870650464358E+00 -1.0530087566461E+01 + 92 9.1000000000000E-01 7.7077974892275E-01 -1.4051519984884E+00 8.4157388206348E-01 4.0809976072299E+00 -1.0681548881640E+01 + 93 9.2000000000000E-01 7.5677098333560E-01 -1.3965339960368E+00 8.8184739464459E-01 3.9734709029555E+00 -1.0821926828825E+01 + 94 9.3000000000000E-01 7.4285039346990E-01 -1.3875186577210E+00 9.2103880763720E-01 3.8645963250505E+00 -1.0951152913728E+01 + 95 9.4000000000000E-01 7.2902189835932E-01 -1.3781168700829E+00 9.5913519772468E-01 3.7544848299174E+00 -1.1069286307147E+01 + 96 9.5000000000000E-01 7.1528930754442E-01 -1.3683396433438E+00 9.9612475156787E-01 3.6432475495151E+00 -1.1176322110320E+01 + 97 9.6000000000000E-01 7.0165631989138E-01 -1.3581981003080E+00 1.0319967654119E+00 3.5309952686164E+00 -1.1272293267489E+01 + 98 9.7000000000000E-01 6.8812652252161E-01 -1.3477034652830E+00 1.0667416417776E+00 3.4178384220881E+00 -1.1357243505118E+01 + 99 9.8000000000000E-01 6.7470338985195E-01 -1.3368670530374E+00 1.1003508851838E+00 3.3038869543487E+00 -1.1431227537555E+01 + 100 9.9000000000000E-01 6.6139028274509E-01 -1.3257002578068E+00 1.1328170966729E+00 3.1892502052820E+00 -1.1494311763554E+01 + 101 1.0000000000000E+00 6.4819044776961E-01 -1.3142145423609E+00 1.1641339671719E+00 3.0740367928508E+00 -1.1546574204920E+01 + 102 1.0100000000000E+00 6.3510701656899E-01 -1.3024214271426E+00 1.1942962696929E+00 2.9583544977009E+00 -1.1588104089860E+01 + 103 1.0200000000000E+00 6.2214300533889E-01 -1.2903324794911E+00 1.2232998504103E+00 2.8423101526091E+00 -1.1619001844513E+01 + 104 1.0300000000000E+00 6.0930131441162E-01 -1.2779593029596E+00 1.2511416186225E+00 2.7260095319525E+00 -1.1639378615051E+01 + 105 1.0400000000000E+00 5.9658472794701E-01 -1.2653135267382E+00 1.2778195356378E+00 2.6095572455443E+00 -1.1649356149699E+01 + 106 1.0500000000000E+00 5.8399591372846E-01 -1.2524067951944E+00 1.3033326026028E+00 2.4930566342153E+00 -1.1649066404820E+01 + 107 1.0600000000000E+00 5.7153742306290E-01 -1.2392507575395E+00 1.3276808473051E+00 2.3766096685538E+00 -1.1638651471065E+01 + 108 1.0700000000000E+00 5.5921169078346E-01 -1.2258570576330E+00 1.3508653099777E+00 2.2603168544346E+00 -1.1618263283659E+01 + 109 1.0800000000000E+00 5.4702103535342E-01 -1.2122373239308E+00 1.3728880281398E+00 2.1442771165580E+00 -1.1588060844411E+01 + 110 1.0900000000000E+00 5.3496765906973E-01 -1.1984031595967E+00 1.3937520205356E+00 2.0285877672565E+00 -1.1548219893297E+01 + 111 1.1000000000000E+00 5.2305364836484E-01 -1.1843661327693E+00 1.4134612698670E+00 1.9133442963182E+00 -1.1498909010785E+01 + 112 1.1100000000000E+00 5.1128097420478E-01 -1.1701377670143E+00 1.4320207055856E+00 1.7986404802786E+00 -1.1440327876889E+01 + 113 1.1200000000000E+00 4.9965149258191E-01 -1.1557295319490E+00 1.4494361842212E+00 1.6845680321300E+00 -1.1372661958010E+01 + 114 1.1300000000000E+00 4.8816694510050E-01 -1.1411528340692E+00 1.4657144706643E+00 1.5712168385768E+00 -1.1296116805013E+01 + 115 1.1400000000000E+00 4.7682895965296E-01 -1.1264190077636E+00 1.4808632176305E+00 1.4586745707864E+00 -1.1210908214324E+01 + 116 1.1500000000000E+00 4.6563905118500E-01 -1.1115393065453E+00 1.4948909442409E+00 1.3470268756449E+00 -1.1117242067889E+01 + 117 1.1600000000000E+00 4.5459862254732E-01 -1.0965248944890E+00 1.5078070151649E+00 1.2363571162007E+00 -1.1015356972754E+01 + 118 1.1700000000000E+00 4.4370896543191E-01 -1.0813868378945E+00 1.5196216170896E+00 1.1267464360975E+00 -1.0905465779494E+01 + 119 1.1800000000000E+00 4.3297126139054E-01 -1.0661360971731E+00 1.5303457370680E+00 1.0182736316360E+00 -1.0787822805749E+01 + 120 1.1900000000000E+00 4.2238658293323E-01 -1.0507835189688E+00 1.5399911374800E+00 9.1101507741148E-01 -1.0662653284315E+01 + 121 1.2000000000000E+00 4.1195589470432E-01 -1.0353398285201E+00 1.5485703331655E+00 8.0504480074865E-01 -1.0530212930972E+01 + 122 1.2100000000000E+00 4.0168005473375E-01 -1.0198156222595E+00 1.5560965660613E+00 7.0043421527403E-01 -1.0390753382382E+01 + 123 1.2200000000000E+00 3.9155981576101E-01 -1.0042213606706E+00 1.5625837800369E+00 5.9725231150222E-01 -1.0244521978801E+01 + 124 1.2300000000000E+00 3.8159582662935E-01 -9.8856736139100E-01 1.5680465960173E+00 4.9556543859736E-01 -1.0091790335811E+01 + 125 1.2400000000000E+00 3.7178863374764E-01 -9.7286379257650E-01 1.5725002850262E+00 3.9543734522005E-01 -9.9328088937378E+00 + 126 1.2500000000000E+00 3.6213868261726E-01 -9.5712066652710E-01 1.5759607429574E+00 2.9692916957534E-01 -9.7678538373085E+00 + 127 1.2600000000000E+00 3.5264631942145E-01 -9.4134783357364E-01 1.5784444630683E+00 2.0009930248142E-01 -9.5971893395287E+00 + 128 1.2700000000000E+00 3.4331179267444E-01 -9.2555497623816E-01 1.5799685095823E+00 1.0500351390851E-01 -9.4210855645841E+00 + 129 1.2800000000000E+00 3.3413525492763E-01 -9.0975160365794E-01 1.5805504905402E+00 1.1694790882204E-02 -9.2398216434649E+00 + 130 1.2900000000000E+00 3.2511676453016E-01 -8.9394704628639E-01 1.5802085300942E+00 -7.9776613450617E-02 -9.0536663075544E+00 + 131 1.3000000000000E+00 3.1625628744110E-01 -8.7815045086801E-01 1.5789612414529E+00 -1.6936316000394E-01 -8.8628984284406E+00 + 132 1.3100000000000E+00 3.0755369909055E-01 -8.6237077568464E-01 1.5768276990792E+00 -2.5702014124578E-01 -8.6677980463722E+00 + 133 1.3200000000000E+00 2.9900878628686E-01 -8.4661678608478E-01 1.5738274107364E+00 -3.4270558371076E-01 -8.4686367313098E+00 + 134 1.3300000000000E+00 2.9062124916715E-01 -8.3089705028592E-01 1.5699802901989E+00 -4.2638028136257E-01 -8.2656969360440E+00 + 135 1.3400000000000E+00 2.8239070318848E-01 -8.1521993545469E-01 1.5653066291555E+00 -5.0800785589430E-01 -8.0592566979542E+00 + 136 1.3500000000000E+00 2.7431668115677E-01 -7.9959360406806E-01 1.5598270693172E+00 -5.8755465191348E-01 -7.8495880230315E+00 + 137 1.3600000000000E+00 2.6639863529074E-01 -7.8402601054848E-01 1.5535625752552E+00 -6.6498979984012E-01 -7.6369737946392E+00 + 138 1.3700000000000E+00 2.5863593931817E-01 -7.6852489817640E-01 1.5465344060915E+00 -7.4028520552395E-01 -7.4216832808524E+00 + 139 1.3800000000000E+00 2.5102789060154E-01 -7.5309779628099E-01 1.5387640886161E+00 -8.1341546454504E-01 -7.2039922216271E+00 + 140 1.3900000000000E+00 2.4357371229050E-01 -7.3775201769940E-01 1.5302733896451E+00 -8.8435795889309E-01 -6.9841737079840E+00 + 141 1.4000000000000E+00 2.3627255549833E-01 -7.2249465651495E-01 1.5210842888158E+00 -9.5309273022518E-01 -6.7624926436418E+00 + 142 1.4100000000000E+00 2.2912350149968E-01 -7.0733258606074E-01 1.5112189519964E+00 -1.0196025029387E+00 -6.5392187748928E+00 + 143 1.4200000000000E+00 2.2212556394691E-01 -6.9227245719243E-01 1.5006997043783E+00 -1.0838726769096E+00 -6.3146161476731E+00 + 144 1.4300000000000E+00 2.1527769110243E-01 -6.7732069682738E-01 1.4895490040600E+00 -1.1458912560944E+00 -6.0889426277615E+00 + 145 1.4400000000000E+00 2.0857876808426E-01 -6.6248350674522E-01 1.4777894162423E+00 -1.2056488256982E+00 -5.8624577960781E+00 + 146 1.4500000000000E+00 2.0202761912235E-01 -6.4776686264577E-01 1.4654435873009E+00 -1.2631385519135E+00 -5.6354147625563E+00 + 147 1.4600000000000E+00 1.9562300982300E-01 -6.3317651346561E-01 1.4525342194549E+00 -1.3183560860036E+00 -5.4080611939798E+00 + 148 1.4700000000000E+00 1.8936364943888E-01 -6.1871798094260E-01 1.4390840460230E+00 -1.3712995684193E+00 -5.1806451545129E+00 + 149 1.4800000000000E+00 1.8324819314215E-01 -6.0439655942980E-01 1.4251158065945E+00 -1.4219695777781E+00 -4.9534056397449E+00 + 150 1.4900000000000E+00 1.7727524429823E-01 -5.9021731595271E-01 1.4106522231694E+00 -1.4703690548724E+00 -4.7265780535847E+00 + 151 1.5000000000000E+00 1.7144335673779E-01 -5.7618509050313E-01 1.3957159765599E+00 -1.5165032895026E+00 -4.5003954738717E+00 + 152 1.5100000000000E+00 1.6575103702466E-01 -5.6230449656774E-01 1.3803296831556E+00 -1.5603798656429E+00 -4.2750830686398E+00 + 153 1.5200000000000E+00 1.6019674671724E-01 -5.4857992188581E-01 1.3645158723518E+00 -1.6020085829936E+00 -4.0508601522995E+00 + 154 1.5300000000000E+00 1.5477890462131E-01 -5.3501552942908E-01 1.3482969646523E+00 -1.6414014243779E+00 -3.8279437317714E+00 + 155 1.5400000000000E+00 1.4949588903185E-01 -5.2161525859917E-01 1.3316952499524E+00 -1.6785725079989E+00 -3.6065422312265E+00 + 156 1.5500000000000E+00 1.4434603996188E-01 -5.0838282663932E-01 1.3147328667053E+00 -1.7135379947372E+00 -3.3868582455562E+00 + 157 1.5600000000000E+00 1.3932766135615E-01 -4.9532173024962E-01 1.2974317816707E+00 -1.7463160622392E+00 -3.1690908438398E+00 + 158 1.5700000000000E+00 1.3443902328762E-01 -4.8243524740454E-01 1.2798137699874E+00 -1.7769268344439E+00 -2.9534301002464E+00 + 159 1.5800000000000E+00 1.2967836413483E-01 -4.6972643936462E-01 1.2619003962018E+00 -1.8053923012996E+00 -2.7400602322619E+00 + 160 1.5900000000000E+00 1.2504389273822E-01 -4.5719815287497E-01 1.2437129958022E+00 -1.8317362741375E+00 -2.5291606641850E+00 + 161 1.6000000000000E+00 1.2053379053347E-01 -4.4485302254602E-01 1.2252726573224E+00 -1.8559843222063E+00 -2.3209031805689E+00 + 162 1.6100000000000E+00 1.1614621366030E-01 -4.3269347340955E-01 1.2066002051333E+00 -1.8781636917281E+00 -2.1154516393961E+00 + 163 1.6200000000000E+00 1.1187929504468E-01 -4.2072172364317E-01 1.1877161830693E+00 -1.8983032382666E+00 -1.9129648439998E+00 + 164 1.6300000000000E+00 1.0773114645315E-01 -4.0893978745490E-01 1.1686408385513E+00 -1.9164333791725E+00 -1.7135950230295E+00 + 165 1.6400000000000E+00 1.0369986051739E-01 -3.9734947812468E-01 1.1493941073515E+00 -1.9325860075445E+00 -1.5174855937012E+00 + 166 1.6500000000000E+00 9.9783512727693E-02 -3.8595241119286E-01 1.1299955992759E+00 -1.9467944177431E+00 -1.3247739148143E+00 + 167 1.6600000000000E+00 9.5980163393853E-02 -3.7475000778913E-01 1.1104645843960E+00 -1.9590932503015E+00 -1.1355913650084E+00 + 168 1.6700000000000E+00 9.2287859572027E-02 -3.6374349809608E-01 1.0908199799463E+00 -1.9695184200519E+00 -9.5006110350307E-01 + 169 1.6800000000000E+00 8.8704636956375E-02 -3.5293392493987E-01 1.0710803379786E+00 -1.9781070323778E+00 -7.6829855044162E-01 + 170 1.6900000000000E+00 8.5228521734165E-02 -3.4232214750048E-01 1.0512638338379E+00 -1.9848973176281E+00 -5.9041374362981E-01 + 171 1.7000000000000E+00 8.1857532403220E-02 -3.3190884513384E-01 1.0313882551623E+00 -1.9899285751245E+00 -4.1650912627035E-01 + 172 1.7100000000000E+00 7.8589681550589E-02 -3.2169452130135E-01 1.0114709916086E+00 -1.9932410813144E+00 -2.4667854087827E-01 + 173 1.7200000000000E+00 7.5422977591439E-02 -3.1167950759703E-01 9.9152902551215E-01 -1.9948760221004E+00 -8.1010574128590E-02 + 174 1.7300000000000E+00 7.2355426467216E-02 -3.0186396786518E-01 9.7157892299543E-01 -1.9948754402146E+00 8.0413336219593E-02 + 175 1.7400000000000E+00 6.9385033302185E-02 -2.9224790240445E-01 9.5163682582611E-01 -1.9932821464075E+00 2.3752021007458E-01 + 176 1.7500000000000E+00 6.6509804017551E-02 -2.8283115224812E-01 9.3171844414450E-01 -1.9901396501941E+00 3.9024311019480E-01 + 177 1.7600000000000E+00 6.3727746902412E-02 -2.7361340351444E-01 9.1183904972685E-01 -1.9854921010081E+00 5.3852108581115E-01 + 178 1.7700000000000E+00 6.1036874140891E-02 -2.6459419182126E-01 8.9201346995624E-01 -1.9793842196507E+00 6.8230198375055E-01 + 179 1.7800000000000E+00 5.8435203294826E-02 -2.5577290675696E-01 8.7225608247849E-01 -1.9718612082262E+00 8.2153920065807E-01 + 180 1.7900000000000E+00 5.5920758741501E-02 -2.4714879640142E-01 8.5258081075587E-01 -1.9629687185842E+00 9.5619137756025E-01 + 181 1.8000000000000E+00 5.3491573065949E-02 -2.3872097188814E-01 8.3300111970085E-01 -1.9527527643004E+00 1.0862288868981E+00 + 182 1.8100000000000E+00 5.1145688407437E-02 -2.3048841200836E-01 8.1353001278551E-01 -1.9412596192681E+00 1.2116235468230E+00 + 183 1.8200000000000E+00 4.8881157759756E-02 -2.2244996783547E-01 7.9418002940926E-01 -1.9285358493842E+00 1.3323507581198E+00 + 184 1.8300000000000E+00 4.6696046225181E-02 -2.1460436738102E-01 7.7496324212259E-01 -1.9146281933004E+00 1.4484016069627E+00 + 185 1.8400000000000E+00 4.4588432221699E-02 -2.0695022027038E-01 7.5589125590189E-01 -1.8995834260721E+00 1.5597708154162E+00 + 186 1.8500000000000E+00 4.2556408643479E-02 -1.9948602241731E-01 7.3697520776022E-01 -1.8834484074497E+00 1.6664502961615E+00 + 187 1.8600000000000E+00 4.0598083974621E-02 -1.9221016070966E-01 7.1822576560090E-01 -1.8662700375382E+00 1.7684446579602E+00 + 188 1.8700000000000E+00 3.8711583355897E-02 -1.8512091770152E-01 6.9965312892465E-01 -1.8480950867808E+00 1.8657680212233E+00 + 189 1.8800000000000E+00 3.6895049604747E-02 -1.7821647628587E-01 6.8126703027991E-01 -1.8289702035551E+00 1.9584334101200E+00 + 190 1.8900000000000E+00 3.5146644188525E-02 -1.7149492436197E-01 6.6307673631274E-01 -1.8089418767955E+00 2.0464613774133E+00 + 191 1.9000000000000E+00 3.3464548151192E-02 -1.6495425948253E-01 6.4509105005639E-01 -1.7880563454688E+00 2.1298788979036E+00 + 192 1.9100000000000E+00 3.1846962993640E-02 -1.5859239347738E-01 6.2731831353310E-01 -1.7663595635695E+00 2.2087170555042E+00 + 193 1.9200000000000E+00 3.0292111507914E-02 -1.5240715704846E-01 6.0976641085351E-01 -1.7438971482904E+00 2.2830121929708E+00 + 194 1.9300000000000E+00 2.8798238565660E-02 -1.4639630433116E-01 5.9244277187506E-01 -1.7207143257823E+00 2.3528057146223E+00 + 195 1.9400000000000E+00 2.7363611861144E-02 -1.4055751741655E-01 5.7535437633399E-01 -1.6968558878225E+00 2.4181432123083E+00 + 196 1.9500000000000E+00 2.5986522609259E-02 -1.3488841083007E-01 5.5850775839970E-01 -1.6723661479860E+00 2.4790748932676E+00 + 197 1.9600000000000E+00 2.4665286198991E-02 -1.2938653596269E-01 5.4190901169121E-01 -1.6472888939771E+00 2.5356555236391E+00 + 198 1.9700000000000E+00 2.3398242802821E-02 -1.2404938544920E-01 5.2556379476475E-01 -1.6216673458709E+00 2.5879437882615E+00 + 199 1.9800000000000E+00 2.2183757942631E-02 -1.1887439748990E-01 5.0947733696665E-01 -1.5955441181130E+00 2.6360021933676E+00 + 200 1.9900000000000E+00 2.1020223012692E-02 -1.1385896011180E-01 4.9365444469078E-01 -1.5689611807963E+00 2.6798970716035E+00 + 201 2.0000000000000E+00 1.9906055760358E-02 -1.0900041536524E-01 4.7809950800846E-01 -1.5419598221119E+00 2.7196984305048E+00 + 202 2.0100000000000E+00 1.8839700725129E-02 -1.0429606345245E-01 4.6281650766518E-01 -1.5145806131593E+00 2.7554796227605E+00 + 203 2.0200000000000E+00 1.7819629636791E-02 -9.9743166784438E-02 4.4780902241846E-01 -1.4868633757853E+00 2.7873170728304E+00 + 204 2.0300000000000E+00 1.6844341773353E-02 -9.5338953962790E-02 4.3308023667673E-01 -1.4588471529821E+00 2.8152902148469E+00 + 205 2.0400000000000E+00 1.5912364279554E-02 -9.1080623683866E-02 4.1863294843850E-01 -1.4305701782349E+00 2.8394814254095E+00 + 206 2.0500000000000E+00 1.5022252446731E-02 -8.6965348561842E-02 4.0446957753356E-01 -1.4020698479371E+00 2.8599756882697E+00 + 207 2.0600000000000E+00 1.4172589954875E-02 -8.2990278868151E-02 3.9059217411667E-01 -1.3733826967457E+00 2.8768603438530E+00 + 208 2.0700000000000E+00 1.3361989077717E-02 -7.9152546184770E-02 3.7700242739954E-01 -1.3445443746888E+00 2.8902249706888E+00 + 209 2.0800000000000E+00 1.2589090851725E-02 -7.5449266969028E-02 3.6370167461050E-01 -1.3155896252296E+00 2.9001612826716E+00 + 210 2.0900000000000E+00 1.1852565209902E-02 -7.1877546027777E-02 3.5069091015947E-01 -1.2865522647810E+00 2.9067629355327E+00 + 211 2.1000000000000E+00 1.1151111081309E-02 -6.8434479898925E-02 3.3797079500573E-01 -1.2574651646849E+00 2.9101252037201E+00 + 212 2.1100000000000E+00 1.0483456457232E-02 -6.5117160138399E-02 3.2554166618393E-01 -1.2283602362454E+00 2.9103448362263E+00 + 213 2.1200000000000E+00 9.8483584249774E-03 -6.1922676511149E-02 3.1340354647579E-01 -1.1992684163227E+00 2.9075199857132E+00 + 214 2.1300000000000E+00 9.2446031702210E-03 -5.8848120084760E-02 3.0155615422188E-01 -1.1702196536358E+00 2.9017500485710E+00 + 215 2.1400000000000E+00 8.6710059489323E-03 -5.5890586224235E-02 2.8999891326588E-01 -1.1412428981242E+00 2.8931353148545E+00 + 216 2.1500000000000E+00 8.1264110298397E-03 -5.3047177486877E-02 2.7873096297776E-01 -1.1123660930342E+00 2.8817768744654E+00 + 217 2.1600000000000E+00 7.6096916084515E-03 -5.0315006416576E-02 2.6775116836126E-01 -1.0836161670318E+00 2.8677765267102E+00 + 218 2.1700000000000E+00 7.1197496936417E-03 -4.7691198236638E-02 2.5705813023339E-01 -1.0550190278274E+00 2.8512365997552E+00 + 219 2.1800000000000E+00 6.6555159678170E-03 -4.5172893440502E-02 2.4665019545743E-01 -1.0265995583273E+00 2.8322596933625E+00 + 220 2.1900000000000E+00 6.2159496216885E-03 -4.2757250280019E-02 2.3652546719919E-01 -9.9838161468831E-01 2.8109485603194E+00 + 221 2.2000000000000E+00 5.8000381646738E-03 -4.0441447151059E-02 2.2668181520193E-01 -9.7038802519725E-01 2.7874059947800E+00 + 222 2.2100000000000E+00 5.4067972119572E-03 -3.8222684876344E-02 2.1711688606480E-01 -9.4264059058075E-01 2.7617346832142E+00 + 223 2.2200000000000E+00 5.0352702492347E-03 -3.6098188885532E-02 2.0782811350969E-01 -9.1516008598389E-01 2.7340370250974E+00 + 224 2.2300000000000E+00 4.6845283761723E-03 -3.4065211292781E-02 1.9881272862072E-01 -8.8796626466533E-01 2.7044149719760E+00 + 225 2.2400000000000E+00 4.3536700295986E-03 -3.2121032872090E-02 1.9006777003791E-01 -8.6107786310159E-01 2.6729699200657E+00 + 226 2.2500000000000E+00 4.0418206874539E-03 -3.0262964931009E-02 1.8159009409547E-01 -8.3451260707390E-01 2.6398025947742E+00 + 227 2.2600000000000E+00 3.7481325545072E-03 -2.8488351083284E-02 1.7337638489284E-01 -8.0828721896150E-01 2.6050129146658E+00 + 228 2.2700000000000E+00 3.4717842308493E-03 -2.6794568921173E-02 1.6542316428713E-01 -7.8241742668359E-01 2.5686998293871E+00 + 229 2.2800000000000E+00 3.2119803641614E-03 -2.5179031588304E-02 1.5772680178585E-01 -7.5691797394983E-01 2.5309612243674E+00 + 230 2.2900000000000E+00 2.9679512867472E-03 -2.3639189254148E-02 1.5028352433441E-01 -7.3180263136371E-01 2.4918938233324E+00 + 231 2.3000000000000E+00 2.7389526383080E-03 -2.2172530491189E-02 1.4308942598782E-01 -7.0708420847835E-01 2.4515930792301E+00 + 232 2.3100000000000E+00 2.5242649754274E-03 -2.0776583555984E-02 1.3614047745572E-01 -6.8277456725020E-01 2.4101530443789E+00 + 233 2.3200000000000E+00 2.3231933687214E-03 -1.9448917575476E-02 1.2943253550612E-01 -6.5888463651110E-01 2.3676662780044E+00 + 234 2.3300000000000E+00 2.1350669885921E-03 -1.8187143640007E-02 1.2296135222047E-01 -6.3542442732833E-01 2.3242237618682E+00 + 235 2.3400000000000E+00 1.9592386805112E-03 -1.6988915804565E-02 1.1672258409159E-01 -6.1240304917153E-01 2.2799148164707E+00 + 236 2.3500000000000E+00 1.7950845307437E-03 -1.5851931999866E-02 1.1071180095470E-01 -5.8982872698591E-01 2.2348270129303E+00 + 237 2.3600000000000E+00 1.6420034234052E-03 -1.4773934855003E-02 1.0492449474384E-01 -5.6770881910741E-01 2.1890460885211E+00 + 238 2.3700000000000E+00 1.4994165897265E-03 -1.3752712433434E-02 9.9356088065226E-02 -5.4604983596989E-01 2.1426558710378E+00 + 239 2.3800000000000E+00 1.3667671503830E-03 -1.2786098884187E-02 9.4001942579449E-02 -5.2485745956639E-01 2.0957382178721E+00 + 240 2.3900000000000E+00 1.2435196517301E-03 -1.1871975010221E-02 8.8857367186402E-02 -5.0413656339814E-01 2.0483729576790E+00 + 241 2.4000000000000E+00 1.1291595967604E-03 -1.1008268755958E-02 8.3917626007640E-02 -4.8389123306828E-01 2.0006378299697E+00 + 242 2.4100000000000E+00 1.0231929715781E-03 -1.0192955616015E-02 7.9177946160504E-02 -4.6412478749078E-01 1.9526084218751E+00 + 243 2.4200000000000E+00 9.2514576817581E-04 -9.4240589672737E-03 7.4633525315895E-02 -4.4483980066188E-01 1.9043581268415E+00 + 244 2.4300000000000E+00 8.3456350426317E-04 -8.6996503264653E-03 7.0279539037285E-02 -4.2603812378471E-01 1.8559581053637E+00 + 245 2.4400000000000E+00 7.5101074088066E-04 -8.0178495354843E-03 6.6111147896500E-02 -4.0772090775039E-01 1.8074772486374E+00 + 246 2.4500000000000E+00 6.7407059851474E-04 -7.3768248766636E-03 6.2123504362797E-02 -3.8988862606300E-01 1.7589821388302E+00 + 247 2.4600000000000E+00 6.0334427240186E-04 -6.7747931203178E-03 5.8311759460634E-02 -3.7254109806876E-01 1.7105370211959E+00 + 248 2.4700000000000E+00 5.3845054768284E-04 -6.2100195068755E-03 5.4671069193920E-02 -3.5567751244125E-01 1.6622037827564E+00 + 249 2.4800000000000E+00 4.7902531505410E-04 -5.6808176659450E-03 5.1196600734770E-02 -3.3929645084629E-01 1.6140419343717E+00 + 250 2.4900000000000E+00 4.2472108753699E-04 -5.1855494746767E-03 4.7883538374360E-02 -3.2339591178496E-01 1.5661085960805E+00 + 251 2.5000000000000E+00 3.7520651895314E-04 -4.7226248578139E-03 4.4727089234787E-02 -3.0797333456292E-01 1.5184584861135E+00 + 252 2.5100000000000E+00 3.3016592468049E-04 -4.2905015318261E-03 4.1722488740976E-02 -2.9302562333965E-01 1.4711439134446E+00 + 253 2.5200000000000E+00 2.8929880524288E-04 -3.8876846955234E-03 3.8865005851497E-02 -2.7854917123812E-01 1.4242147768838E+00 + 254 2.5300000000000E+00 2.5231937324581E-04 -3.5127266695696E-03 3.6149948048501E-02 -2.6453988443953E-01 1.3777185685088E+00 + 255 2.5400000000000E+00 2.1895608416211E-04 -3.1642264873008E-03 3.3572666086873E-02 -2.5099320619910E-01 1.3317003814595E+00 + 256 2.5500000000000E+00 1.8895117144916E-04 -2.8408294392521E-03 3.1128558503699E-02 -2.3790414080385E-01 1.2862029181630E+00 + 257 2.5600000000000E+00 1.6206018643583E-04 -2.5412265737847E-03 2.8813075888731E-02 -2.2526727741572E-01 1.2412665028959E+00 + 258 2.5700000000000E+00 1.3805154341336E-04 -2.2641541561957E-03 2.6621724916839E-02 -2.1307681377456E-01 1.1969291008124E+00 + 259 2.5800000000000E+00 1.1670607033894E-04 -2.0083930886933E-03 2.4550072144668E-02 -2.0132657967502E-01 1.1532263394476E+00 + 260 2.5900000000000E+00 9.7816565517456E-05 -1.7727682935673E-03 2.2593747573651E-02 -1.9001006021816E-01 1.1101915331483E+00 + 261 2.6000000000000E+00 8.1187360629182E-05 -1.5561480618892E-03 2.0748447981729E-02 -1.7912041882503E-01 1.0678557087812E+00 + 262 2.6100000000000E+00 6.6633890437644E-05 -1.3574433700496E-03 1.9009940026202E-02 -1.6865051995857E-01 1.0262476363267E+00 + 263 2.6200000000000E+00 5.3982269473916E-05 -1.1756071663840E-03 1.7374063121027E-02 -1.5859295152849E-01 9.8539386274447E-01 + 264 2.6300000000000E+00 4.3068876002626E-05 -1.0096336301499E-03 1.5836732091834E-02 -1.4894004693902E-01 9.4531874806289E-01 + 265 2.6400000000000E+00 3.3739943527935E-05 -8.5855740505562E-04 1.4393939612209E-02 -1.3968390676892E-01 9.0604450383849E-01 + 266 2.6500000000000E+00 2.5851160071999E-05 -7.2145280947983E-04 1.3041758425257E-02 -1.3081642005655E-01 8.6759123378856E-01 + 267 2.6600000000000E+00 1.9267275472602E-05 -5.9743302556248E-04 1.1776343354273E-02 -1.2232928516264E-01 8.2997697703508E-01 + 268 2.6700000000000E+00 1.3861716879640E-05 -4.8564926921110E-04 1.0593933107046E-02 -1.1421403019078E-01 7.9321775351712E-01 + 269 2.6800000000000E+00 9.5162126340516E-06 -3.8528994306319E-04 9.4908518782935E-03 -1.0646203294501E-01 7.5732761151340E-01 + 270 2.6900000000000E+00 6.1204247064436E-06 -2.9557977444797E-04 8.4635107548268E-03 -9.9064540399804E-02 7.2231867692369E-01 + 271 2.7000000000000E+00 3.5715898106727E-06 -2.1577894022943E-04 7.5084089286095E-03 -9.2012687670573E-02 6.8820120419921E-01 + 272 2.7100000000000E+00 1.7741693319294E-06 -1.4518218047052E-04 6.6221347226483E-03 -8.5297516468698E-02 6.5498362859397E-01 + 273 2.7200000000000E+00 6.3950817107885E-07 -8.3117902770427E-05 5.8013664349292E-03 -7.8909993024394E-02 6.2267262007281E-01 + 274 2.7300000000000E+00 8.5502571664075E-08 -2.8947279005480E-05 5.0428730059204E-03 -7.2841025466037E-02 5.9127313856731E-01 + 275 2.7400000000000E+00 3.6277025349434E-08 1.7936663694881E-05 4.3435145149897E-03 -6.7081480638155E-02 5.6078849026009E-01 + 276 2.7500000000000E+00 4.2187028044418E-07 5.8109956133464E-05 3.7002425115215E-03 -6.1622200353654E-02 5.3122038483365E-01 + 277 2.7600000000000E+00 1.1779304947142E-06 9.2118602748695E-05 3.1101001863818E-03 -5.6454017070388E-02 5.0256899345871E-01 + 278 2.7700000000000E+00 2.2454195617136E-06 1.2047949821446E-04 2.5702223894963E-03 -5.1567768981605E-02 4.7483300765741E-01 + 279 2.7800000000000E+00 3.5703265870939E-06 1.4368134353045E-04 2.0778354995239E-03 -4.6954314516627E-02 4.4800969875770E-01 + 280 2.7900000000000E+00 5.1033905291551E-06 1.6218556004410E-04 1.6302571514691E-03 -4.2604546243098E-02 4.2209497770143E-01 + 281 2.8000000000000E+00 6.7998319588576E-06 1.7642720008051E-04 1.2248958282871E-03 -3.8509404170294E-02 3.9708345519803E-01 + 282 2.8100000000000E+00 8.6190938988892E-06 1.8681585286050E-04 8.5925032245936E-04 -3.4659888450865E-02 3.7296850205086E-01 + 283 2.8200000000000E+00 1.0524591704802E-05 1.9373654434673E-04 5.3090907357598E-04 -3.1047071476410E-02 3.4974230965327E-01 + 284 2.8300000000000E+00 1.2483471895081E-05 1.9755062994663E-04 2.3754938797210E-04 -2.7662109370121E-02 3.2739595045434E-01 + 285 2.8400000000000E+00 1.4466379879290E-05 1.9859667878442E-04 -2.3063453520238E-05 -2.4496252874168E-02 3.0591943817479E-01 + 286 2.8500000000000E+00 1.6447236476898E-05 1.9719134854331E-04 -2.5307719369041E-04 -2.1540857636756E-02 2.8530178779958E-01 + 287 2.8600000000000E+00 1.8403023130710E-05 1.9363024984240E-04 -4.5455369697839E-04 -1.8787393901863E-02 2.6553107520436E-01 + 288 2.8700000000000E+00 2.0313575716565E-05 1.8818879909490E-04 -6.2947014135322E-04 -1.6227455602923E-02 2.4659449635825E-01 + 289 2.8800000000000E+00 2.2161386807565E-05 1.8112305909434E-04 -7.7972029828242E-04 -1.3852768868892E-02 2.2847842598500E-01 + 290 2.8900000000000E+00 2.3931416291906E-05 1.7267056629172E-04 -9.0711589472648E-04 -1.1655199945754E-02 2.1116847549794E-01 + 291 2.9000000000000E+00 2.5610910184600E-05 1.6305114413361E-04 -1.0133880515431E-03 -9.6267625432406E-03 1.9464955020976E-01 + 292 2.9100000000000E+00 2.7189227503243E-05 1.5246770163579E-04 -1.1001887925010E-03 -7.7596246133254E-03 1.7890590570881E-01 + 293 2.9200000000000E+00 2.8657675054923E-05 1.4110701651014E-04 -1.1690926182031E-03 -6.0461145689171E-03 1.6392120333558E-01 + 294 2.9300000000000E+00 3.0009349968012E-05 1.2914050232301E-04 -1.2215981395921E-03 -4.4787269535898E-03 1.4967856468580E-01 + 295 2.9400000000000E+00 3.1238989822376E-05 1.1672495894157E-04 -1.2591297652293E-03 -3.0501275701933E-03 1.3616062504795E-01 + 296 2.9500000000000E+00 3.2342830189171E-05 1.0400330596831E-04 -1.2830394374447E-03 -1.7531580820802E-03 1.2334958572471E-01 + 297 2.9600000000000E+00 3.3318469425351E-05 9.1105298501214E-05 -1.2946084116937E-03 -5.8084009586571E-04 1.1122726513408E-01 + 298 2.9700000000000E+00 3.4164740531041E-05 7.8148224962602E-05 -1.2950490743383E-03 4.7362125993468E-04 9.9775148676628E-02 + 299 2.9800000000000E+00 3.4881589895869E-05 6.5237586563375E-05 -1.2855067937209E-03 1.4168342484898E-03 8.8974437299584E-02 + 300 2.9900000000000E+00 3.5469962747265E-05 5.2467758083370E-05 -1.2670617995948E-03 2.2552179176488E-03 7.8806094718609E-02 + 301 3.0000000000000E+00 3.5931695110032E-05 3.9922629801437E-05 -1.2407310865144E-03 2.9949999576789E-03 6.9250893262846E-02 + 302 3.0100000000000E+00 3.6269412092784E-05 2.7676230193912E-05 -1.2074703360410E-03 3.6422150109003E-03 6.0289458246075E-02 + 303 3.0200000000000E+00 3.6486432301835E-05 1.5793329450011E-05 -1.1681758540675E-03 4.2027034169560E-03 5.1902310875251E-02 + 304 3.0300000000000E+00 3.6586678195794E-05 4.3300234425653E-06 -1.1236865181519E-03 4.6821103802887E-03 4.4069909646391E-02 + 305 3.0400000000000E+00 3.6574592180600E-05 -6.6657017127098E-06 -1.0747857314900E-03 5.0858855433598E-03 3.6772690213416E-02 + 306 3.0500000000000E+00 3.6455058253489E-05 -1.7153424718918E-05 -1.0222033789380E-03 5.4192829513493E-03 2.9991103703235E-02 + 307 3.0600000000000E+00 3.6233328997685E-05 -2.7099763681288E-05 -9.6661778162067E-04 5.6873613917301E-03 2.3705653445458E-02 + 308 3.0700000000000E+00 3.5914957734801E-05 -3.6477870216403E-05 -9.0865764634774E-04 5.8949850933274E-03 1.7896930095752E-02 + 309 3.0800000000000E+00 3.5505735636732E-05 -4.5266943041208E-05 -8.4890400615620E-04 6.0468247685266E-03 1.2545645155931E-02 + 310 3.0900000000000E+00 3.5011633608268E-05 -5.3451760856797E-05 -7.8789214907659E-04 6.1473589825358E-03 7.6326628826892E-03 + 311 3.1000000000000E+00 3.4438748739404E-05 -6.1022234522766E-05 -7.2611353120434E-04 6.2008758337343E-03 3.1390305680064E-03 + 312 3.1100000000000E+00 3.3793255147858E-05 -6.7972978177858E-05 -6.6401767203950E-04 6.2114749288156E-03 -9.5399278691643E-04 + 313 3.1200000000000E+00 3.3081359006916E-05 -7.4302899315636E-05 -6.0201402803016E-04 6.1830696361837E-03 -4.6649094513372E-03 + 314 3.1300000000000E+00 3.2309257589171E-05 -8.0014807375629E-05 -5.4047384290522E-04 6.1193896019401E-03 -8.0119575459724E-03 + 315 3.1400000000000E+00 3.1483102122347E-05 -8.5115040799295E-05 -4.7973197100538E-04 6.0239835115098E-03 -1.1013087228243E-02 + 316 3.1500000000000E+00 3.0608964292982E-05 -8.9613112101640E-05 -4.2008867234881E-04 5.9002220818214E-03 -1.3685938468503E-02 + 317 3.1600000000000E+00 2.9692806202411E-05 -9.3521370799033E-05 -3.6181137627437E-04 5.7513012676608E-03 -1.6047820411128E-02 + 318 3.1700000000000E+00 2.8740453611805E-05 -9.6854683767022E-05 -3.0513641232697E-04 5.5802456667059E-03 -1.8115692297375E-02 + 319 3.1800000000000E+00 2.7757572293747E-05 -9.9630132761968E-05 -2.5027070595750E-04 5.3899121073151E-03 -1.9906145951309E-02 + 320 3.1900000000000E+00 2.6749647326022E-05 -1.0186672870167E-04 -1.9739343759678E-04 5.1829934040342E-03 -2.1435389771503E-02 + 321 3.2000000000000E+00 2.5721965161179E-05 -1.0358514235145E-04 -1.4665766340034E-04 4.9620222657085E-03 -2.2719234208360E-02 + 322 3.2100000000000E+00 2.4679598305286E-05 -1.0480745102355E-04 -9.8191896112571E-05 4.7293753412249E-03 -2.3773078715294E-02 + 323 3.2200000000000E+00 2.3627392457666E-05 -1.0555690087037E-04 -5.2101645031464E-05 4.4872773891599E-03 -2.4611900131958E-02 + 324 3.2300000000000E+00 2.2569955942239E-05 -1.0585768438226E-04 -8.4709134506476E-06 4.2378055555951E-03 -2.5250242483069E-02 + 325 3.2400000000000E+00 2.1511651301722E-05 -1.0573473262587E-04 3.2636346818451E-05 3.9828937480883E-03 -2.5702208149184E-02 + 326 3.2500000000000E+00 2.0456588882665E-05 -1.0521352182729E-04 7.1174825497628E-05 3.7243370900183E-03 -2.5981450370144E-02 + 327 3.2600000000000E+00 1.9408622302430E-05 -1.0431989381129E-04 1.0711648831291E-04 3.4637964448858E-03 -2.6101167042104E-02 + 328 3.2700000000000E+00 1.8371345624078E-05 -1.0307988988654E-04 1.4044925752788E-04 3.2028029945510E-03 -2.6074095777077E-02 + 329 3.2800000000000E+00 1.7348092149909E-05 -1.0151959768082E-04 1.7117573791116E-04 2.9427628627578E-03 -2.5912510175048E-02 + 330 3.2900000000000E+00 1.6341934658617E-05 -9.9665010495679E-05 1.9931198971738E-04 2.6849617677366E-03 -2.5628217283444E-02 + 331 3.3000000000000E+00 1.5355687015651E-05 -9.7541898692548E-05 2.2488634765998E-04 2.4305696970745E-03 -2.5232556183942E-02 + 332 3.3100000000000E+00 1.4391906982081E-05 -9.5175692655038E-05 2.4793828734877E-04 2.1806455883222E-03 -2.4736397683587E-02 + 333 3.3200000000000E+00 1.3452900169136E-05 -9.2591376859439E-05 2.6851733785582E-04 1.9361420105196E-03 -2.4150145051734E-02 + 334 3.3300000000000E+00 1.2540724965637E-05 -8.9813394572095E-05 2.8668204172363E-04 1.6979098300725E-03 -2.3483735751164E-02 + 335 3.3400000000000E+00 1.1657198401427E-05 -8.6865562734587E-05 3.0249896084719E-04 1.4667028577907E-03 -2.2746644125902E-02 + 336 3.3500000000000E+00 1.0803902777679E-05 -8.3770996529812E-05 3.1604172935448E-04 1.2431824610786E-03 -2.1947885004094E-02 + 337 3.3600000000000E+00 9.9821930411895E-06 -8.0552043225412E-05 3.2739015174828E-04 1.0279221393991E-03 -2.1096018160164E-02 + 338 3.3700000000000E+00 9.1932047390248E-06 -7.7230224764027E-05 3.3662934721232E-04 8.2141204701065E-04 -2.0199153607271E-02 + 339 3.3800000000000E+00 8.4378625424945E-06 -7.3826188736391E-05 3.4384893824622E-04 6.2406346288529E-04 -1.9264957662120E-02 + 340 3.3900000000000E+00 7.7168891842009E-06 -7.0359667187500E-05 3.4914228427496E-04 4.3621319236747E-04 -1.8300659724440E-02 + 341 3.4000000000000E+00 7.0308148066210E-06 -6.6849442932416E-05 3.5260575836555E-04 2.5812790152707E-04 -1.7313059740177E-02 + 342 3.4100000000000E+00 6.3799865753804E-06 -6.3313322818904E-05 3.5433806742659E-04 9.0008369799932E-05 -1.6308536293448E-02 + 343 3.4200000000000E+00 5.7645785625453E-06 -5.9768117652469E-05 3.5443961403759E-04 -6.8006337367219E-05 -1.5293055287299E-02 + 344 3.4300000000000E+00 5.1846017645965E-06 -5.6229628216133E-05 3.5301189999910E-04 -2.1583478931153E-04 -1.4272179165616E-02 + 345 3.4400000000000E+00 4.6399142645263E-06 -5.2712637135162E-05 3.5015696981352E-04 -3.5344920192004E-04 -1.3251076635358E-02 + 346 3.4500000000000E+00 4.1302314163461E-06 -4.9230906024555E-05 3.4597689389866E-04 -4.8087155251978E-04 -1.2234532834980E-02 + 347 3.4600000000000E+00 3.6551360627037E-06 -4.5797177696931E-05 3.4057328984195E-04 -5.9816979511587E-04 -1.1226959918590E-02 + 348 3.4700000000000E+00 3.2140886796265E-06 -4.2423182886471E-05 3.3404688121297E-04 -7.0545418648795E-04 -1.0232407994811E-02 + 349 3.4800000000000E+00 2.8064374574709E-06 -3.9119651283989E-05 3.2649709236349E-04 -8.0287372047381E-04 -9.2545763953662E-03 + 350 3.4900000000000E+00 2.4314282298169E-06 -3.5896326371121E-05 3.1802167847022E-04 -8.9061267891499E-04 -8.2968252201810E-03 + 351 3.5000000000000E+00 2.0882142550042E-06 -3.2761983853537E-05 3.0871638937554E-04 -9.6888729704282E-04 -7.3621871290437E-03 + 352 3.5100000000000E+00 1.7758657815251E-06 -2.9724453229555E-05 2.9867466625305E-04 -1.0379425497453E-03 -6.4533793326832E-03 + 353 3.5200000000000E+00 1.4933793950879E-06 -2.6790642284224E-05 2.8798736977079E-04 -1.0980490571367E-03 -5.5728157551936E-03 + 354 3.5300000000000E+00 1.2396870993934E-06 -2.3966564111014E-05 2.7674253859806E-04 -1.1495001134021E-03 -4.7226193165966E-03 + 355 3.5400000000000E+00 1.0136651195235E-06 -2.1257366425190E-05 2.6502517701737E-04 -1.1926088384297E-03 -3.9046343079986E-03 + 356 3.5500000000000E+00 8.1414240155744E-07 -1.8667362854290E-05 2.5291707037967E-04 -1.2277054535747E-03 -3.1204388245504E-03 + 357 3.5600000000000E+00 6.3990878705150E-07 -1.6200065927574E-05 2.4049662720288E-04 -1.2551346822772E-03 -2.3713572212468E-03 + 358 3.5700000000000E+00 4.8972285750771E-07 -1.3858221549474E-05 2.2783874662647E-04 -1.2752532743558E-03 -1.6584725641039E-03 + 359 3.5800000000000E+00 3.6231941675248E-07 -1.1643844621824E-05 2.1501470999630E-04 -1.2884276560473E-03 -9.8263903871297E-04 + 360 3.5900000000000E+00 2.5641662679707E-07 -9.5582557130895E-06 2.0209209536587E-04 -1.2950317019535E-03 -3.4449429897546E-04 + 361 3.6000000000000E+00 1.7072275501140E-07 -7.6021183707497E-06 1.8913471358277E-04 -1.2954446322751E-03 2.5552829386671E-04 + 362 3.6100000000000E+00 1.0394256630918E-07 -5.7754770960597E-06 1.7620256492512E-04 -1.2900490292225E-03 8.1718753906151E-04 + 363 3.6200000000000E+00 5.4783310724169E-08 -4.0777955083795E-06 1.6335181477899E-04 -1.2792289769333E-03 1.3404224277034E-03 + 364 3.6300000000000E+00 2.1960352080808E-08 -2.5079948215321E-06 1.5063478756649E-04 -1.2633683172275E-03 1.8253403264792E-03 + 365 3.6400000000000E+00 4.2023895534089E-09 -1.0644921359085E-06 1.3809997724699E-04 -1.2428490254511E-03 2.2722053734769E-03 + 366 3.6500000000000E+00 2.5631609307991E-10 2.5476130945905E-07 1.2579207377032E-04 -1.2180496988691E-03 2.6814270695748E-03 + 367 3.6600000000000E+00 8.8916813853202E-09 1.4522423411147E-06 1.1375200381526E-04 -1.1893441598451E-03 3.0535491190256E-03 + 368 3.6700000000000E+00 2.8904789010502E-08 2.5308184434400E-06 1.0201698516200E-04 -1.1571001681118E-03 3.3892385099176E-03 + 369 3.6800000000000E+00 5.9122416925402E-08 3.4937110116974E-06 9.0620593244500E-05 -1.1216782416179E-03 3.6892748692143E-03 + 370 3.6900000000000E+00 9.8405175524189E-08 4.3444593076585E-06 7.9592839039702E-05 -1.0834305822284E-03 3.9545400976806E-03 + 371 3.7000000000000E+00 1.4565051133074E-07 5.0868852311454E-06 6.8960257214645E-05 -1.0427001033442E-03 4.1860082996715E-03 + 372 3.7100000000000E+00 1.9979535798840E-07 5.7250590700389E-06 5.8746003352836E-05 -9.9981955732876E-04 4.3847360285289E-03 + 373 3.7200000000000E+00 2.5981845707033E-07 6.2632661805194E-06 4.8969959701528E-05 -9.5511075796615E-04 4.5518528403902E-03 + 374 3.7300000000000E+00 3.2474234217628E-07 6.7059748777910E-06 3.9648847809889E-05 -9.0888389683623E-04 4.6885521944755E-03 + 375 3.7400000000000E+00 3.9363501728936E-07 7.0578053455123E-06 3.0796348099148E-05 -8.6143694785292E-04 4.7960826715096E-03 + 376 3.7500000000000E+00 4.6561132137204E-07 7.3234999164219E-06 2.2423224345776E-05 -8.1305515893291E-04 4.8757395584570E-03 + 377 3.7600000000000E+00 5.3983400890339E-07 7.5078944921479E-06 1.4537453402755E-05 -7.6401062530743E-04 4.9288567655902E-03 + 378 3.7700000000000E+00 6.1551454703242E-07 7.6158913761937E-06 7.1443583375807E-06 -7.1456194230353E-04 4.9567991142179E-03 + 379 3.7800000000000E+00 6.9191364954612E-07 7.6524333967064E-06 2.4674495837278E-07 -6.6495393332164E-04 4.9609549750694E-03 + 380 3.7900000000000E+00 7.6834155883738E-07 7.6224794264274E-06 -6.1549594190125E-06 -6.1541744957571E-04 4.9427292722243E-03 + 381 3.8000000000000E+00 8.4415808921467E-07 7.5309813164374E-06 -1.2062565623301E-05 -5.6616923806584E-04 4.9035368533139E-03 + 382 3.8100000000000E+00 9.1877244755464E-07 7.3828621876354E-06 -1.7479981001981E-05 -5.1741187401798E-04 4.8447962155333E-03 + 383 3.8200000000000E+00 9.9164284360620E-07 7.1829962214989E-06 -2.2413067914182E-05 -4.6933375406357E-04 4.7679236076567E-03 + 384 3.8300000000000E+00 1.0622759044515E-06 6.9361897639940E-06 -2.6869501788312E-05 -4.2210914704350E-04 4.6743274770885E-03 + 385 3.8400000000000E+00 1.1302259091503E-06 6.6471639499302E-06 -3.0858630679109E-05 -3.7589829785536E-04 4.5654032935586E-03 + 386 3.8500000000000E+00 1.1950938538540E-06 6.3205386396330E-06 -3.4391335483942E-05 -3.3084758205292E-04 4.4425287135830E-03 + 387 3.8600000000000E+00 1.2565263659354E-06 5.9608177996533E-06 -3.7479892376608E-05 -2.8708970637247E-04 4.3070591061424E-03 + 388 3.8700000000000E+00 1.3142144770419E-06 5.5723762266060E-06 -4.0137837266643E-05 -2.4474395265997E-04 4.1603234206456E-03 + 389 3.8800000000000E+00 1.3678922700380E-06 5.1594476054367E-06 -4.2379832846067E-05 -2.0391646144610E-04 4.0036203942139E-03 + 390 3.8900000000000E+00 1.4173354157919E-06 4.7261139160590E-06 -4.4221538961168E-05 -1.6470055116475E-04 3.8382150991971E-03 + 391 3.9000000000000E+00 1.4623596048628E-06 4.2762960674611E-06 -4.5679485814316E-05 -1.2717707149226E-04 3.6653358078875E-03 + 392 3.9100000000000E+00 1.5028188996469E-06 3.8137458407418E-06 -4.6770951506612E-05 -9.1414784728940E-05 3.4861711878901E-03 + 393 3.9200000000000E+00 1.5386040035973E-06 3.3420389854357E-06 -4.7513842895504E-05 -5.7470775479364E-05 3.3018677980723E-03 + 394 3.9300000000000E+00 1.5696404744032E-06 2.8645695212075E-06 -4.7926581151688E-05 -2.5390882330931E-05 3.1135278942400E-03 + 395 3.9400000000000E+00 1.5958868816428E-06 2.3845451468173E-06 -4.8027991484623E-05 4.7898490991753E-06 2.9222075242515E-03 + 396 3.9500000000000E+00 1.6173329240657E-06 1.9049837265278E-06 -4.7837197479213E-05 3.3046695517227E-05 2.7289149062589E-03 + 397 3.9600000000000E+00 1.6339975216385E-06 1.4287108244246E-06 -4.7373520487129E-05 5.9364771470138E-05 2.5346090837800E-03 + 398 3.9700000000000E+00 1.6459268785288E-06 9.5835819892088E-07 -4.6656383434441E-05 8.3738530727163E-05 2.3401988383400E-03 + 399 3.9800000000000E+00 1.6531925478650E-06 4.9636325464308E-07 -4.5705220259670E-05 1.0617126066614E-04 2.1465418601224E-03 + 400 3.9900000000000E+00 1.6558894839043E-06 4.4969361076968E-08 -4.4539389913538E-05 1.2667456708320E-04 1.9544441555533E-03 + 401 4.0000000000000E+00 1.6541341096897E-06 -3.9377298988681E-07 -4.3178095882239E-05 1.4526785600104E-04 1.7646596877288E-03 + 402 4.0100000000000E+00 1.6480623973590E-06 -8.1800424680566E-07 -4.1640310798466E-05 1.6197781235434E-04 1.5778902354646E-03 + 403 4.0200000000000E+00 1.6378279684055E-06 -1.2260531349435E-06 -3.9944706139865E-05 1.7683787763755E-04 1.3947854594003E-03 + 404 4.0300000000000E+00 1.6236002326766E-06 -1.6164333189202E-06 -3.8109587468431E-05 1.8988773112574E-04 1.2159431653420E-03 + 405 4.0400000000000E+00 1.6055625513792E-06 -1.9878394330479E-06 -3.6152834405636E-05 2.0117277186314E-04 1.0419097521663E-03 + 406 4.0500000000000E+00 1.5839104557174E-06 -2.3391425532275E-06 -3.4091846188536E-05 2.1074360894307E-04 8.7318083225364E-04 + 407 4.0600000000000E+00 1.5588499040051E-06 -2.6693851346492E-06 -3.1943491999228E-05 2.1865555665962E-04 7.1020201477841E-04 + 408 4.0700000000000E+00 1.5305955949641E-06 -2.9777754848399E-06 -2.9724066388209E-05 2.2496813898724E-04 5.5336983873075E-04 + 409 4.0800000000000E+00 1.4993693423084E-06 -3.2636818231014E-06 -2.7449249715647E-05 2.2974460498486E-04 4.0303284413707E-04 + 410 4.0900000000000E+00 1.4653985005629E-06 -3.5266259434996E-06 -2.5134073120147E-05 2.3305145320210E-04 2.5949277401821E-04 + 411 4.1000000000000E+00 1.4289144691056E-06 -3.7662765882459E-06 -2.2792888501517E-05 2.3495797182327E-04 1.2300588821323E-04 + 412 4.1100000000000E+00 1.3901512522087E-06 -3.9824425067273E-06 -2.0439342771542E-05 2.3553578968028E-04 -6.2156119710167E-06 + 413 4.1200000000000E+00 1.3493440963649E-06 -4.1750653031703E-06 -1.8086356656787E-05 2.3485844362044E-04 -1.2800206765300E-04 + 414 4.1300000000000E+00 1.3067282000253E-06 -4.3442120923715E-06 -1.5746107753537E-05 2.3300096143258E-04 -2.4222476162976E-04 + 415 4.1400000000000E+00 1.2625374913390E-06 -4.4900679814244E-06 -1.3430017560363E-05 2.3003945961584E-04 -3.4879423945827E-04 + 416 4.1500000000000E+00 1.2170034918259E-06 -4.6129284869767E-06 -1.1148742608835E-05 2.2605076083834E-04 -4.4765857350131E-04 + 417 4.1600000000000E+00 1.1703542459359E-06 -4.7131918322486E-06 -8.9121691906122E-06 2.2111202637528E-04 -5.3880156420320E-04 + 418 4.1700000000000E+00 1.1228133348875E-06 -4.7913512472090E-06 -6.7294117485373E-06 2.1530040862477E-04 -6.2224090272612E-04 + 419 4.1800000000000E+00 1.0745989658717E-06 -4.8479872594150E-06 -4.6088146386623E-06 2.0869272173084E-04 -6.9802629582907E-04 + 420 4.1900000000000E+00 1.0259231341932E-06 -4.8837599949632E-06 -2.5579570576647E-06 2.0136513001983E-04 -7.6623755929840E-04 + 421 4.2000000000000E+00 9.7699086982340E-07 -4.8994015940151E-06 -5.8366103316260E-07 1.9339285773597E-04 -8.2698270196929E-04 + 422 4.2100000000000E+00 9.2799955118179E-07 -4.8957086626616E-06 1.3079978006354E-06 1.8484991567867E-04 -8.8039598826562E-04 + 423 4.2200000000000E+00 8.7913829947593E-07 -4.8735348898027E-06 3.1116767954383E-06 1.7580884889190E-04 -9.2663600618606E-04 + 424 4.2300000000000E+00 8.3058744483609E-07 -4.8337837985830E-06 4.8227504459762E-06 1.6634050324920E-04 -9.6588373743573E-04 + 425 4.2400000000000E+00 7.8251806096681E-07 -4.7774016404085E-06 6.4372922921619E-06 1.5651381032989E-04 -9.9834063362583E-04 + 426 4.2500000000000E+00 7.3509157567347E-07 -4.7053705354274E-06 7.9520548234920E-06 1.4639559327106E-04 -1.0242267216099E-03 + 427 4.2600000000000E+00 6.8845944334458E-07 -4.6187017640718E-06 9.3644474514748E-06 1.3605038959968E-04 -1.0437787208082E-03 + 428 4.2700000000000E+00 6.4276288670591E-07 -4.5184293270113E-06 1.0672512877013E-05 1.2554029390067E-04 -1.0572481990734E-03 + 429 4.2800000000000E+00 5.9813270163598E-07 -4.4056037463279E-06 1.1874901967656E-05 1.1492481869256E-04 -1.0648997634762E-03 + 430 4.2900000000000E+00 5.5468912004527E-07 -4.2812860867763E-06 1.2970847243652E-05 1.0426077219202E-04 -1.0670092833782E-03 + 431 4.3000000000000E+00 5.1254173496350E-07 -4.1465423092073E-06 1.3960135395187E-05 9.3602155154274E-05 -1.0638621724449E-03 + 432 4.3100000000000E+00 4.7178947778861E-07 -4.0024378484821E-06 1.4843078685115E-05 8.3000073359602E-05 -1.0557517075900E-03 + 433 4.3200000000000E+00 4.3252064938299E-07 -3.8500325070865E-06 1.5620485648725E-05 7.2502667193139E-05 -1.0429774073028E-03 + 434 4.3300000000000E+00 3.9481300129894E-07 -3.6903756594110E-06 1.6293631221849E-05 6.2155057456222E-05 -1.0258434702430E-03 + 435 4.3400000000000E+00 3.5873386216791E-07 -3.5245017068377E-06 1.6864226197465E-05 5.1999305568283E-05 -1.0046572616504E-03 + 436 4.3500000000000E+00 3.2434030910331E-07 -3.3534259032699E-06 1.7334386639320E-05 4.2074389657850E-05 -9.7972787840493E-04 + 437 4.3600000000000E+00 2.9167937891838E-07 -3.1781404436103E-06 1.7706602918288E-05 3.2416194008928E-05 -9.5136476809750E-04 + 438 4.3700000000000E+00 2.6078831687439E-07 -2.9996108685242E-06 1.7983708745047E-05 2.3057512060537E-05 -9.1987641717950E-04 + 439 4.3800000000000E+00 2.3169485957193E-07 -2.8187728053051E-06 1.8168850444808E-05 1.4028062494144E-05 -8.8556911526777E-04 + 440 4.3900000000000E+00 2.0441754990780E-07 -2.6365289722758E-06 1.8265456194658E-05 5.3545169380848E-06 -8.4874577817900E-04 + 441 4.4000000000000E+00 1.7896607909149E-07 -2.4537465262218E-06 1.8277205839511E-05 -2.9394606702352E-06 -8.0970485291309E-04 + 442 4.4100000000000E+00 1.5534165428481E-07 -2.2712546974275E-06 1.8208001069277E-05 -1.0833164183511E-05 -7.6873929129090E-04 + 443 4.4200000000000E+00 1.3353738953138E-07 -2.0898427019966E-06 1.8061936006412E-05 -1.8308785480207E-05 -7.2613559089067E-04 + 444 4.4300000000000E+00 1.1353871343673E-07 -1.9102579805064E-06 1.7843268726321E-05 -2.5351345498364E-05 -6.8217291987577E-04 + 445 4.4400000000000E+00 9.5323795915831E-08 -1.7332046870775E-06 1.7556393236486E-05 -3.1948616754549E-05 -6.3712230456607E-04 + 446 4.4500000000000E+00 7.8863987263195E-08 -1.5593424663158E-06 1.7205812386293E-05 -3.8091038210721E-05 -5.9124589354074E-04 + 447 4.4600000000000E+00 6.4124266866819E-08 -1.3892855062796E-06 1.6796111763072E-05 -4.3771623251137E-05 -5.4479629677145E-04 + 448 4.4700000000000E+00 5.1063703954746E-08 -1.2236018247697E-06 1.6331934265429E-05 -4.8985860978255E-05 -4.9801598711698E-04 + 449 4.4800000000000E+00 3.9635919647540E-08 -1.0628128277506E-06 1.5817955996610E-05 -5.3731612445145E-05 -4.5113678082527E-04 + 450 4.4900000000000E+00 2.9789554556925E-08 -9.0739309353129E-07 1.5258863074065E-05 -5.8009001724699E-05 -4.0437938226811E-04 + 451 4.5000000000000E+00 2.1468739130227E-08 -7.5777037747217E-07 1.4659329448895E-05 -6.1820302507495E-05 -3.5795299314280E-04 + 452 4.5100000000000E+00 1.4613558083269E-08 -6.1432584652849E-07 1.4023996144933E-05 -6.5169821863607E-05 -3.1205499408188E-04 + 453 4.5200000000000E+00 9.1605163179659E-09 -4.7739450459904E-07 1.3357451418651E-05 -6.8063780338807E-05 -2.6687068346156E-04 + 454 4.5300000000000E+00 5.0429975458954E-09 -3.4726581338190E-07 1.2664212232071E-05 -7.0510190114523E-05 -2.2257308027445E-04 + 455 4.5400000000000E+00 2.1917137742454E-09 -2.2418449493323E-07 1.1948707050100E-05 -7.2518731860514E-05 -1.7932278852647E-04 + 456 4.5500000000000E+00 5.3515120225579E-10 -1.0835149680195E-07 1.1215259638152E-05 -7.4100629514435E-05 -1.3726791423013E-04 + 457 4.5600000000000E+00 2.2899938158366E-16 7.4886115989308E-11 1.0468074348354E-05 -7.5268525584863E-05 -9.6544041591059E-05 + 458 4.5700000000000E+00 5.1157524206084E-10 1.0097774876589E-07 9.7112225814047E-06 -7.6036356135129E-05 -5.7274260233920E-05 + 459 4.5800000000000E+00 1.9942248567383E-09 1.9428018135984E-07 8.9486303521853E-06 -7.6419225499146E-05 -1.9569240347976E-05 + 460 4.5900000000000E+00 4.3717208057623E-09 2.7994376323326E-07 8.1840673580973E-06 -7.6433283460352E-05 1.6472641528369E-05 + 461 4.6000000000000E+00 7.5676364201263E-09 3.5796694694396E-07 7.4211370823418E-06 -7.6095602764118E-05 5.0765134416708E-05 + 462 4.6100000000000E+00 1.1505708049209E-08 4.2838335015571E-07 6.6632681277896E-06 -7.5424058620275E-05 8.3233902660566E-05 + 463 4.6200000000000E+00 1.6110175081493E-08 4.9125997474955E-07 5.9137068712924E-06 -7.4437211424114E-05 1.1381627577180E-04 + 464 4.6300000000000E+00 2.1306107077168E-08 5.4669534538265E-07 5.1755111172161E-06 -7.3154190882291E-05 1.4246096260465E-04 + 465 4.6400000000000E+00 2.7019708814339E-08 5.9481759956612E-07 4.4515449847979E-06 -7.1594583965527E-05 1.6912773192761E-04 + 466 4.6500000000000E+00 3.3178604922428E-08 6.3578253556330E-07 3.7444749287811E-06 -6.9778326486717E-05 1.9378706246147E-04 + 467 4.6600000000000E+00 3.9712109655573E-08 6.6977160817762E-07 3.0567667054277E-06 -6.7725597035258E-05 2.1641976403641E-04 + 468 4.6700000000000E+00 4.6551471184676E-08 6.9698992063487E-07 2.3906835039337E-06 -6.5456716271787E-05 2.3701657502116E-04 + 469 4.6800000000000E+00 5.3630097397611E-08 7.1766419598716E-07 1.7482850258791E-06 -6.2992049906944E-05 2.5557773700022E-04 + 470 4.6900000000000E+00 6.0883764869187E-08 7.3204072677488E-07 1.1314274470408E-06 -6.0351915018597E-05 2.7211254782854E-04 + 471 4.7000000000000E+00 6.8250801383186E-08 7.4038335988279E-07 5.4176440044503E-07 -5.7556492689877E-05 2.8663890117690E-04 + 472 4.7100000000000E+00 7.5672252235760E-08 7.4297147431817E-07 -1.9251254859374E-08 -5.4625744157712E-05 2.9918280921620E-04 + 473 4.7200000000000E+00 8.3092027022649E-08 7.4009797661328E-07 -5.5036485677579E-07 -5.1579331596471E-05 3.0977791273319E-04 + 474 4.7300000000000E+00 9.0457022848343E-08 7.3206735024885E-07 -1.0505165533098E-06 -4.8436545044639E-05 3.1846498548614E-04 + 475 4.7400000000000E+00 9.7717231637446E-08 7.1919371790835E-07 -1.5188372409627E-06 -4.5216233170146E-05 3.2529142785224E-04 + 476 4.7500000000000E+00 1.0482582748457E-07 7.0179895416299E-07 -1.9546438320929E-06 -4.1936739408241E-05 3.3031075688699E-04 + 477 4.7600000000000E+00 1.1173923350954E-07 6.8021086446046E-07 -2.3574339032218E-06 -3.8615843893113E-05 3.3358209680546E-04 + 478 4.7700000000000E+00 1.1841717352625E-07 6.5476139429353E-07 -2.7268797842731E-06 -3.5270709426163E-05 3.3516966451120E-04 + 479 4.7800000000000E+00 1.2482270455013E-07 6.2578491683052E-07 -3.0628221439306E-06 -3.1917833223943E-05 3.3514226019674E-04 + 480 4.7900000000000E+00 1.3092223195801E-07 5.9361659334788E-07 -3.3652631234509E-06 -2.8573003978479E-05 3.3357276309073E-04 + 481 4.8000000000000E+00 1.3668551055275E-07 5.5859077841961E-07 -3.6343590303101E-06 -2.5251263021004E-05 3.3053762751548E-04 + 482 4.8100000000000E+00 1.4208562835386E-07 5.2103952552757E-07 -3.8704127127953E-06 -2.1966871345353E-05 3.2611639192858E-04 + 483 4.8200000000000E+00 1.4709897604681E-07 4.8129116759940E-07 -4.0738656251878E-06 -1.8733281395016E-05 3.2039119654577E-04 + 484 4.8300000000000E+00 1.5170520377590E-07 4.3966895386620E-07 -4.2452895724320E-06 -1.5563112890872E-05 3.1344630598345E-04 + 485 4.8400000000000E+00 1.5588716341378E-07 3.9648980230338E-07 -4.3853783258655E-06 -1.2468134297621E-05 3.0536765166812E-04 + 486 4.8500000000000E+00 1.5963083923770E-07 3.5206312602957E-07 -4.4949390471172E-06 -9.4592484849619E-06 2.9624238520671E-04 + 487 4.8600000000000E+00 1.6292526768042E-07 3.0668972438520E-07 -4.5748835087134E-06 -6.5464822438310E-06 2.8615844083032E-04 + 488 4.8700000000000E+00 1.6576244591779E-07 2.6066079814381E-07 -4.6262193716213E-06 -3.7389809694973E-06 2.7520412312946E-04 + 489 4.8800000000000E+00 1.6813723128167E-07 2.1425703349766E-07 -4.6500413558341E-06 -1.0450069375890E-06 2.6346770668020E-04 + 490 4.8900000000000E+00 1.7004723174724E-07 1.6774776121838E-07 -4.6475223455306E-06 1.5280587521760E-06 2.5103704959348E-04 + 491 4.9000000000000E+00 1.7149268891152E-07 1.2139023452206E-07 -4.6199046866681E-06 3.9737098925578E-06 2.3799923434086E-04 + 492 4.9100000000000E+00 1.7247635382994E-07 7.5428975130048E-08 -4.5684914669578E-06 6.2863057257823E-06 2.2444022229723E-04 + 493 4.9200000000000E+00 1.7300335634681E-07 3.0095198495443E-08 -4.4946378564538E-06 8.4610582356847E-06 2.1044452564435E-04 + 494 4.9300000000000E+00 1.7308107026511E-07 -1.4393652034629E-08 -4.3997427439426E-06 1.0494015967472E-05 1.9609490707063E-04 + 495 4.9400000000000E+00 1.7271897335531E-07 -5.7834304246042E-08 -4.2852404390245E-06 1.2382045129052E-05 1.8147209473173E-04 + 496 4.9500000000000E+00 1.7192850337753E-07 -1.0003797806107E-07 -4.1525925418980E-06 1.4122807959438E-05 1.6665451668356E-04 + 497 4.9600000000000E+00 1.7072291293379E-07 -1.4083060927735E-07 -4.0032801889176E-06 1.5714738470159E-05 1.5171806279222E-04 + 498 4.9700000000000E+00 1.6911712106499E-07 -1.8005300994077E-07 -3.8387964344521E-06 1.7157015939988E-05 1.3673586279133E-04 + 499 4.9800000000000E+00 1.6712756329205E-07 -2.1756095569995E-07 -3.6606388863879E-06 1.8449536276445E-05 1.2177808477370E-04 + 500 4.9900000000000E+00 1.6477204311371E-07 -2.5322518892139E-07 -3.4703027760553E-06 1.9592881561070E-05 1.0691176014969E-04 + 501 5.0000000000000E+00 1.6206958202970E-07 -2.8693136364639E-07 -3.2692742215656E-06 2.0588287834424E-05 9.2200624992179E-05 + 502 5.0100000000000E+00 1.5904027019841E-07 -3.1857992552503E-07 -3.0590238070674E-06 2.1437611369304E-05 7.7704981698271E-05 + 503 5.0200000000000E+00 1.5570512082262E-07 -3.4808592142746E-07 -2.8410006360944E-06 2.2143293895147E-05 6.3481585305332E-05 + 504 5.0300000000000E+00 1.5208592467143E-07 -3.7537875752923E-07 -2.6166266215574E-06 2.2708326547619E-05 4.9583546651532E-05 + 505 5.0400000000000E+00 1.4820510707008E-07 -4.0040190236728E-07 -2.3872911296530E-06 2.3136212906766E-05 3.6060255842211E-05 + 506 5.0500000000000E+00 1.4408559054915E-07 -4.2311253407164E-07 -2.1543461205187E-06 2.3430931706107E-05 2.2957329420544E-05 + 507 5.0600000000000E+00 1.3975065903486E-07 -4.4348114376265E-07 -1.9191015549611E-06 2.3596898736770E-05 1.0316562866375E-05 + 508 5.0700000000000E+00 1.3522382590740E-07 -4.6149109488143E-07 -1.6828211700271E-06 2.3638928382395E-05 -1.8241184517063E-06 + 509 5.0800000000000E+00 1.3052870932308E-07 -4.7713814157169E-07 -1.4467187583796E-06 2.3562195509694E-05 -1.3430658477840E-05 + 510 5.0900000000000E+00 1.2568891025068E-07 -4.9042991160895E-07 -1.2119547298912E-06 2.3372196964641E-05 -2.4472807987984E-05 + 511 5.1000000000000E+00 1.2072789530947E-07 -5.0138535620232E-07 -9.7963303675111E-07 2.3074713079155E-05 -3.4923770963793E-05 + 512 5.1100000000000E+00 1.1566888815403E-07 -5.1003417395441E-07 -7.5079859467515E-07 2.2675770080200E-05 -4.4760486322959E-05 + 513 5.1200000000000E+00 1.1053476449897E-07 -5.1641620808566E-07 -5.2643499009253E-07 2.2181602754026E-05 -5.3963589399336E-05 + 514 5.1300000000000E+00 1.0534795242303E-07 -5.2058082056512E-07 -3.0746252941532E-07 2.1598620367368E-05 -6.2519932845525E-05 + 515 5.1400000000000E+00 1.0013034217504E-07 -5.2258625559693E-07 -9.4736762266833E-08 2.0933369356196E-05 -7.0418905755270E-05 + 516 5.1500000000000E+00 9.4903200292840E-08 -5.2249898509828E-07 1.1095271674995E-07 2.0192503426535E-05 -7.7653710465784E-05 + 517 5.1600000000000E+00 8.9687089074662E-08 -5.2039303950519E-07 3.0888315660940E-07 1.9382702829006E-05 -8.4211136786075E-05 + 518 5.1700000000000E+00 8.4501796161126E-08 -5.1634934303960E-07 4.9839910739860E-07 1.8510698878800E-05 -9.0086187656359E-05 + 519 5.1800000000000E+00 7.9366268853558E-08 -5.1045503941860E-07 6.7891267465125E-07 1.7583152077293E-05 -9.5288495542508E-05 + 520 5.1900000000000E+00 7.4298553540561E-08 -5.0280280922821E-07 8.4990312509839E-07 1.6607022144777E-05 -9.9807269760031E-05 + 521 5.2000000000000E+00 6.9315745489854E-08 -4.9349020663139E-07 1.0109167972506E-06 1.5589047639492E-05 -1.0365624229057E-04 + 522 5.2100000000000E+00 6.4433943433438E-08 -4.8261899366981E-07 1.1615647837340E-06 1.4536101750107E-05 -1.0668021014405E-04 + 523 5.2200000000000E+00 5.9668209130859E-08 -4.7029447223966E-07 1.3015278698610E-06 1.3453892152803E-05 -1.0925285511019E-04 + 524 5.2300000000000E+00 5.5032536745816E-08 -4.5662484721742E-07 1.4305487981907E-06 1.2348315495650E-05 -1.1149910165614E-04 + 525 5.2400000000000E+00 5.0539827013660E-08 -4.4172059378903E-07 1.5484427978174E-06 1.1226767975738E-05 -1.1430732472086E-04 + 526 5.2500000000000E+00 4.6201866436911E-08 -4.2569382994574E-07 1.6550546441255E-06 1.0093297680912E-05 -1.1586649184300E-04 + 527 5.2600000000000E+00 4.2029314797304E-08 -4.0865772500204E-07 1.7502968651695E-06 8.9534961118780E-06 -1.1501695118054E-04 + 528 5.2700000000000E+00 3.8031697744106E-08 -3.9072579154267E-07 1.8341284850172E-06 7.7992309611824E-06 -1.0900995683392E-04 + 529 5.2800000000000E+00 3.4217404082395E-08 -3.7201175252824E-07 1.9066325567192E-06 6.6602348689109E-06 -1.0248491835833E-04 + 530 5.2900000000000E+00 3.0593689796362E-08 -3.5262868512932E-07 1.9679536930143E-06 5.5640308220428E-06 -1.0089316733208E-04 + 531 5.3000000000000E+00 2.7166687139602E-08 -3.3268922850738E-07 2.0181219384375E-06 4.5726069097233E-06 -1.1021805442650E-04 + 532 5.3100000000000E+00 2.3941417953709E-08 -3.1230257078419E-07 2.0574365285453E-06 3.6121038959968E-06 -1.2634874981982E-04 + 533 5.3200000000000E+00 2.0921812201779E-08 -2.9157487935963E-07 2.0863171113048E-06 2.5291037122300E-06 -1.3758527917053E-04 + 534 5.3300000000000E+00 1.8110731191971E-08 -2.7061008710179E-07 2.1058388218173E-06 1.1788244423796E-06 -1.3497853009327E-04 + 535 5.3400000000000E+00 1.5509994442313E-08 -2.4951248494997E-07 2.1158373087327E-06 -3.8431072736680E-07 -1.1306336162260E-04 + 536 5.3500000000000E+00 1.3120410472121E-08 -2.2838988177477E-07 2.1128716451737E-06 -1.6754946240811E-06 -7.3307074876541E-05 + 537 5.3600000000000E+00 1.0941874891472E-08 -2.0733511564415E-07 2.0950001869168E-06 -2.3705987896701E-06 -2.0350033591651E-05 + 538 5.3700000000000E+00 8.9734583313283E-09 -1.8641995869890E-07 2.0599070667153E-06 -2.2313144538584E-06 3.9644405221822E-05 + 539 5.3800000000000E+00 7.2126244210379E-09 -1.6579380067613E-07 2.0248756086060E-06 -1.7132140881949E-06 6.0272539240771E-05 + 540 5.3900000000000E+00 5.6564366918718E-09 -1.4553950935344E-07 1.9983783174265E-06 -1.2859211183696E-06 1.4941652145019E-05 + 541 5.4000000000000E+00 4.3015605973097E-09 -1.2592464027824E-07 1.9937667421163E-06 -1.2732367372749E-06 -1.3379355671290E-04 + 542 5.4100000000000E+00 3.1437463730403E-09 -1.0655775170044E-07 1.9856189003378E-06 -2.7013231159141E-06 -3.2667057733097E-04 + 543 5.4200000000000E+00 2.1783068178851E-09 -8.7318444614341E-08 1.9518788514054E-06 -6.1438858301921E-06 -5.1139268940989E-04 + 544 5.4300000000000E+00 1.3949513724961E-09 -6.7948180474695E-08 1.8697152868545E-06 -1.2329207577603E-05 -6.2811080105596E-04 + 545 5.4400000000000E+00 7.9315141160048E-10 -4.9319942641602E-08 1.7220815578159E-06 -1.9878033813438E-05 -6.3906672668722E-04 + 546 5.4500000000000E+00 3.6884136016365E-10 -3.2551861409292E-08 1.5013104900347E-06 -2.6893563608503E-05 -5.2608692268020E-04 + 547 5.4600000000000E+00 1.1663926729099E-10 -1.8755959564449E-08 1.2029117031998E-06 -3.1405961147770E-05 -2.7717709114935E-04 + 548 5.4700000000000E+00 7.3220254443294E-12 -8.5481751853887E-09 8.5244932903759E-07 -3.2312837703632E-05 6.5932038219893E-05 + 549 5.4800000000000E+00 -1.4506905674577E-11 -1.8327381617769E-09 5.0673807352928E-07 -2.9781867632440E-05 4.0663620619005E-04 + 550 5.4900000000000E+00 1.1065059939086E-12 1.6293767220058E-09 2.1690987515593E-07 -2.4172365237800E-05 6.5775490910960E-04 + 551 5.5000000000000E+00 7.1957896452494E-12 2.3518542870603E-09 2.9441340774737E-08 -1.6285413000202E-05 7.4067484079938E-04 + 552 5.5100000000000E+00 7.4293793985358E-12 1.5030020061227E-09 -7.2212124956044E-08 -8.0196718629374E-06 6.9033843815550E-04 + 553 5.5200000000000E+00 8.6533695138881E-13 1.1073230934656E-10 -1.0123463780415E-07 -9.7319558313507E-07 5.3589608624898E-04 + 554 5.5300000000000E+00 2.9094155402658E-13 -5.3409833506878E-10 -8.4400018129776E-08 2.8385266121138E-06 3.2828187073061E-04 + 555 5.5400000000000E+00 1.5483874123784E-13 -6.0859023376677E-10 -4.2244187823544E-08 4.0753078363853E-06 1.1388939286389E-04 + 556 5.5500000000000E+00 2.7783393297853E-15 -2.8916942923655E-10 3.1409753513902E-09 3.4327833373741E-06 -6.1834036281783E-05 + 557 5.5600000000000E+00 -3.2674499575917E-13 -3.7603529568553E-11 2.7811752151663E-08 2.0804163866073E-06 -1.5028577091524E-04 + 558 5.5700000000000E+00 -5.5459193516679E-13 3.2451173920012E-11 2.8363711654801E-08 6.8548792024475E-07 -1.5264319251038E-04 + 559 5.5800000000000E+00 -3.3881611106834E-13 3.2628912663700E-11 1.4969941699027E-08 -4.7451193984815E-07 -1.0263777543924E-04 + 560 5.5900000000000E+00 0.0000000000000E+00 3.3767728001276E-12 -1.5146449349685E-10 -1.0794043582871E-06 -3.7823763989778E-05 + 561 5.6000000000000E+00 0.0000000000000E+00 9.4717537816936E-12 -4.4143663816171E-09 -1.0080109000333E-06 4.2437295910045E-06 + 562 5.6100000000000E+00 0.0000000000000E+00 6.9662963351447E-12 -4.1210448793789E-09 -5.4052628710934E-07 2.9369782110673E-05 + 563 5.6200000000000E+00 0.0000000000000E+00 6.4376046665684E-13 -8.4454519955145E-10 4.3906453208343E-08 3.5769618267005E-05 + 564 5.6300000000000E+00 0.0000000000000E+00 -2.1551929639570E-12 4.4574152860536E-11 2.5561755488592E-07 2.9637142361316E-05 + 565 5.6400000000000E+00 0.0000000000000E+00 -2.4855988871580E-12 3.0269239343047E-10 2.4329370313615E-07 1.4933667124808E-05 + 566 5.6500000000000E+00 0.0000000000000E+00 -1.0001719040109E-12 1.9056769714665E-10 9.5252139955905E-08 -1.5924071087034E-06 + 567 5.6600000000000E+00 0.0000000000000E+00 1.4821343005824E-13 8.1242027002945E-11 -1.8517813829540E-08 -1.0717822194258E-05 + 568 5.6700000000000E+00 0.0000000000000E+00 2.7770226048885E-13 8.5577920031169E-11 -4.1863621084831E-08 -1.0419544859972E-05 + 569 5.6800000000000E+00 0.0000000000000E+00 1.8921645101118E-13 4.5526829078417E-11 -3.0421544755365E-08 -5.1597280225100E-06 + 570 5.6900000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -3.7215453959010E-12 -3.3183164470669E-09 1.0926862840118E-06 + 571 5.7000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -2.1005719960218E-11 7.1960930428364E-10 2.5512843889968E-06 + 572 5.7100000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -1.9594589014840E-11 2.1945084948266E-09 2.1582928443099E-06 + 573 5.7200000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -4.9817466165161E-12 1.0578117466502E-09 5.8187815913417E-07 + 574 5.7300000000000E+00 0.0000000000000E+00 0.0000000000000E+00 1.7465650850184E-12 7.5411678426017E-10 -2.1826975260581E-07 + 575 5.7400000000000E+00 0.0000000000000E+00 0.0000000000000E+00 2.5139549233218E-12 7.0412692791175E-10 -3.6224914214192E-07 + 576 5.7500000000000E+00 0.0000000000000E+00 0.0000000000000E+00 1.4190691964767E-12 3.1139892215040E-10 -2.2484137455386E-07 + 577 5.7600000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -4.1845701242275E-14 -8.4479338359746E-11 -2.0837694360313E-08 + 578 5.7700000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -1.3088478506061E-13 -1.9364319184594E-10 7.8288905340933E-09 + 579 5.7800000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -1.1480437022639E-13 -1.5562081533134E-10 1.6871756921309E-08 + 580 5.7900000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -1.9141196533226E-14 -2.4564506180686E-11 7.1371701670775E-09 + 581 5.8000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 1.9250975743002E-11 7.0100500150980E-09 + 582 5.8100000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 2.4572052754407E-11 6.0357710457226E-09 + 583 5.8200000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 1.2523814562574E-11 2.3664629010087E-09 + 584 5.8300000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -6.8751033536732E-13 -9.3582002228989E-10 + 585 5.8400000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -1.7765994132252E-12 -1.7538817581140E-09 + 586 5.8500000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -1.4821184587610E-12 -1.3324356477270E-09 + 587 5.8600000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -2.0443503404030E-13 -1.6381191710057E-10 + 588 5.8700000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 5.0335789862651E-14 1.9424153136281E-10 + 589 5.8800000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 6.5265402948415E-14 2.3622022618044E-10 + 590 5.8900000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 3.4364634209576E-14 1.1985136279837E-10 + 591 5.9000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -7.8061296565361E-12 + 592 5.9100000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -2.0675473604723E-11 + 593 5.9200000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -1.7632119695098E-11 + 594 5.9300000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -3.2663318280309E-12 + 595 5.9400000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 8.3868060024559E-13 + 596 5.9500000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 1.1491600165116E-12 + 597 5.9600000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 6.6541701479568E-13 + 598 5.9700000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -8.1227092968016E-15 + 599 5.9800000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -2.9313981203294E-14 + 600 5.9900000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -2.8026838005393E-14 + 1 0.0000000000000E+00 8.6492087511576E-03 7.5898950798268E+01 1.8182964717041E+04 + 2 1.0000000000000E-02 8.6685331430122E-03 5.7548082370848E+01 1.3844112022512E+04 + 3 2.0000000000000E-02 8.7265246887720E-03 4.3586713328548E+01 1.0610597434208E+04 + 4 3.0000000000000E-02 8.8232384369704E-03 3.2839757225619E+01 8.1612268195679E+03 + 5 4.0000000000000E-02 8.9587658769047E-03 2.4550591844940E+01 6.2914344955091E+03 + 6 5.0000000000000E-02 9.1332345557351E-03 1.8181318747892E+01 4.8599856052453E+03 + 7 6.0000000000000E-02 9.3468075437353E-03 1.3318088324809E+01 3.7624359065834E+03 + 8 7.0000000000000E-02 9.5996827507556E-03 9.6360345233155E+00 2.9200893248911E+03 + 9 8.0000000000000E-02 9.8920920969573E-03 6.8783634318632E+00 2.2731936239226E+03 + 10 9.0000000000000E-02 1.0224300541455E-02 4.8415521791725E+00 1.7761919148744E+03 + 11 1.0000000000000E-01 1.0596604973079E-02 3.3641775581878E+00 1.3942558689869E+03 + 12 1.1000000000000E-01 1.1009332968024E-02 2.3182557500211E+00 1.1007057721649E+03 + 13 1.2000000000000E-01 1.1462841419657E-02 1.6024416906498E+00 8.7507203208413E+02 + 14 1.3000000000000E-01 1.1957515046225E-02 1.1366493180986E+00 7.0163026657095E+02 + 15 1.4000000000000E-01 1.2493764782630E-02 8.5777485969639E-01 5.6828980011358E+02 + 16 1.5000000000000E-01 1.3072026062808E-02 7.1628473524584E-01 4.6574760562645E+02 + 17 1.6000000000000E-01 1.3692756999557E-02 6.7348603737343E-01 3.8684253830092E+02 + 18 1.7000000000000E-01 1.4356436468958E-02 6.9933901406702E-01 3.2606125463045E+02 + 19 1.8000000000000E-01 1.5063562106716E-02 7.7070182241027E-01 2.7915936587647E+02 + 20 1.9000000000000E-01 1.5814648223932E-02 8.6992083583428E-01 2.4287037940507E+02 + 21 2.0000000000000E-01 1.6610223649912E-02 9.8369718922413E-01 2.1468170287545E+02 + 22 2.1000000000000E-01 1.7450829509682E-02 1.1021740368940E+00 1.9266204058085E+02 + 23 2.2000000000000E-01 1.8337016943899E-02 1.2182007197101E+00 1.7532831560770E+02 + 24 2.3000000000000E-01 1.9269344778762E-02 1.3267401671993E+00 1.6154308502927E+02 + 25 2.4000000000000E-01 2.0248377153498E-02 1.4243938149977E+00 1.5043550162417E+02 + 26 2.5000000000000E-01 2.1274681112826E-02 1.5090235409282E+00 1.4134042574400E+02 + 27 2.6000000000000E-01 2.2348824171650E-02 1.5794530552868E+00 1.3375147982320E+02 + 28 2.7000000000000E-01 2.3471371859025E-02 1.6352330425239E+00 1.2728477940860E+02 + 29 2.8000000000000E-01 2.4642885248216E-02 1.6764563128715E+00 1.2165083517203E+02 + 30 2.9000000000000E-01 2.5863918479405E-02 1.7036117651392E+00 1.1663273414796E+02 + 31 3.0000000000000E-01 2.7135016281310E-02 1.7174687334530E+00 1.1206918444468E+02 + 32 3.1000000000000E-01 2.8456711497715E-02 1.7189856176794E+00 1.0784135433519E+02 + 33 3.2000000000000E-01 2.9829522624566E-02 1.7092382559428E+00 1.0386268061360E+02 + 34 3.3000000000000E-01 3.1253951363016E-02 1.6893644320109E+00 1.0007099773270E+02 + 35 3.4000000000000E-01 3.2730480193438E-02 1.6605215144285E+00 9.6422475144848E+01 + 36 3.5000000000000E-01 3.4259569975168E-02 1.6238546966536E+00 9.2886959127906E+01 + 37 3.6000000000000E-01 3.5841657576397E-02 1.5804737229338E+00 8.9444403132058E+01 + 38 3.7000000000000E-01 3.7477153538350E-02 1.5314363547450E+00 8.6082140650899E+01 + 39 3.8000000000000E-01 3.9166439777625E-02 1.4777371531793E+00 8.2792809666863E+01 + 40 3.9000000000000E-01 4.0909867330300E-02 1.4203004222736E+00 7.9572780611711E+01 + 41 4.0000000000000E-01 4.2707754141165E-02 1.3599763805148E+00 7.6420973029725E+01 + 42 4.1000000000000E-01 4.4560382901260E-02 1.2975398090408E+00 7.3337971859465E+01 + 43 4.2000000000000E-01 4.6467998936689E-02 1.2336905723784E+00 7.0325374169284E+01 + 44 4.3000000000000E-01 4.8430808151525E-02 1.1690555272853E+00 6.7385312627638E+01 + 45 4.4000000000000E-01 5.0448975027512E-02 1.1041914327081E+00 6.4520113988549E+01 + 46 4.5000000000000E-01 5.2522620683159E-02 1.0395885532884E+00 6.1732060210401E+01 + 47 4.6000000000000E-01 5.4651820994746E-02 9.7567471361306E-01 5.9023227102674E+01 + 48 4.7000000000000E-01 5.6836604781750E-02 9.1281961318296E-01 5.6395381070225E+01 + 49 4.8000000000000E-01 5.9076952059157E-02 8.5133925500690E-01 5.3849918952442E+01 + 50 4.9000000000000E-01 6.1372792359156E-02 7.9150037554519E-01 5.1387839408900E+01 + 51 5.0000000000000E-01 6.3724003124753E-02 7.3352479185273E-01 4.9009736996539E+01 + 52 5.1000000000000E-01 6.6130408177894E-02 6.7759360437747E-01 4.6715812181533E+01 + 53 5.2000000000000E-01 6.8591776264764E-02 6.2385121192990E-01 4.4505892161115E+01 + 54 5.3000000000000E-01 7.1107819681032E-02 5.7240910966399E-01 4.2379458637858E+01 + 55 5.4000000000000E-01 7.3678192979908E-02 5.2334945217457E-01 4.0335679670512E+01 + 56 5.5000000000000E-01 7.6302491765990E-02 4.7672837258211E-01 3.8373443483562E+01 + 57 5.6000000000000E-01 7.8980251578006E-02 4.3257905521061E-01 3.6491392701015E+01 + 58 5.7000000000000E-01 8.1710946863656E-02 3.9091456455448E-01 3.4687957916735E+01 + 59 5.8000000000000E-01 8.4493990049887E-02 3.5173043699648E-01 3.2961389853995E+01 + 60 5.9000000000000E-01 8.7328730712023E-02 3.1500704444450E-01 3.1309789624407E+01 + 61 6.0000000000000E-01 9.0214454845264E-02 2.8071174091872E-01 2.9731136789464E+01 + 62 6.1000000000000E-01 9.3150384242152E-02 2.4880080431823E-01 2.8223315071130E+01 + 63 6.2000000000000E-01 9.6135675979635E-02 2.1922118627575E-01 2.6784135662581E+01 + 64 6.3000000000000E-01 9.9169422019389E-02 1.9191208328604E-01 2.5411358165286E+01 + 65 6.4000000000000E-01 1.0225064892509E-01 1.6680634226584E-01 2.4102709230998E+01 + 66 6.5000000000000E-01 1.0537831770022E-01 1.4383171344696E-01 2.2855899022410E+01 + 67 6.6000000000000E-01 1.0855132375004E-01 1.2291196308122E-01 2.1668635628383E+01 + 68 6.7000000000000E-01 1.1176849697108E-01 1.0396785789639E-01 2.0538637582135E+01 + 69 6.8000000000000E-01 1.1502860197160E-01 8.6918032624176E-02 1.9463644636048E+01 + 70 6.9000000000000E-01 1.1833033842607E-01 7.1679751256327E-02 1.8441426946850E+01 + 71 7.0000000000000E-01 1.2167234156654E-01 5.8169571995292E-02 1.7469792821346E+01 + 72 7.1000000000000E-01 1.2505318281373E-01 4.6303925171861E-02 1.6546595166693E+01 + 73 7.2000000000000E-01 1.2847137054994E-01 3.5999612715368E-02 1.5669736781484E+01 + 74 7.3000000000000E-01 1.3192535103596E-01 2.7174237094128E-02 1.4837174615052E+01 + 75 7.4000000000000E-01 1.3541350947350E-01 1.9746567001255E-02 1.4046923113154E+01 + 76 7.5000000000000E-01 1.3893417121438E-01 1.3636846449018E-02 1.3297056758700E+01 + 77 7.6000000000000E-01 1.4248560311708E-01 8.7670533567250E-03 1.2585711906897E+01 + 78 7.7000000000000E-01 1.4606601505105E-01 5.0611131745418E-03 1.1911088005111E+01 + 79 7.8000000000000E-01 1.4967356154832E-01 2.4450725792234E-03 1.1271448279079E+01 + 80 7.9000000000000E-01 1.5330634360156E-01 8.4723780763307E-04 1.0665119958934E+01 + 81 8.0000000000000E-01 1.5696241060725E-01 1.9828175920176E-04 1.0090494111331E+01 + 82 8.1000000000000E-01 1.6063976245176E-01 4.3132359808715E-04 9.5460251361205E+00 + 83 8.2000000000000E-01 1.6433635173780E-01 1.4819842182580E-03 9.0302299802279E+00 + 84 8.3000000000000E-01 1.6805008614782E-01 3.2884205983285E-03 8.5416871151734E+00 + 85 8.4000000000000E-01 1.7177883094043E-01 5.7913417659188E-03 8.0790353193568E+00 + 86 8.5000000000000E-01 1.7552041157535E-01 8.9340088117211E-03 7.6409723012677E+00 + 87 8.6000000000000E-01 1.7927261646155E-01 1.2662221139403E-02 7.2262531953980E+00 + 88 8.7000000000000E-01 1.8303319982268E-01 1.6924290907114E-02 6.8336889586412E+00 + 89 8.8000000000000E-01 1.8679988467342E-01 2.1671007407768E-02 6.4621446913872E+00 + 90 8.9000000000000E-01 1.9057036589964E-01 2.6855592946811E-02 6.1105379043249E+00 + 91 9.0000000000000E-01 1.9434231343452E-01 3.2433651605955E-02 5.7778367491090E+00 + 92 9.1000000000000E-01 1.9811337552261E-01 3.8363112127921E-02 5.4630582285084E+00 + 93 9.2000000000000E-01 2.0188118206302E-01 4.4604166019045E-02 5.1652663994001E+00 + 94 9.3000000000000E-01 2.0564334802239E-01 5.1119201842062E-02 4.8835705799775E+00 + 95 9.4000000000000E-01 2.0939747690813E-01 5.7872736559509E-02 4.6171235707807E+00 + 96 9.5000000000000E-01 2.1314116429165E-01 6.4831344687400E-02 4.3651198976060E+00 + 97 9.6000000000000E-01 2.1687200137139E-01 7.1963585928340E-02 4.1267940829897E+00 + 98 9.7000000000000E-01 2.2058757856462E-01 7.9239931871725E-02 3.9014189517697E+00 + 99 9.8000000000000E-01 2.2428548911738E-01 8.6632692275554E-02 3.6883039751864E+00 + 100 9.9000000000000E-01 2.2796333272100E-01 9.4115941378420E-02 3.4867936570778E+00 + 101 1.0000000000000E+00 2.3161871912433E-01 1.0166544463115E-01 3.2962659649382E+00 + 102 1.0100000000000E+00 2.3524927172995E-01 1.0925858618419E-01 3.1161308079278E+00 + 103 1.0200000000000E+00 2.3885263116330E-01 1.1687429741915E-01 2.9458285633342E+00 + 104 1.0300000000000E+00 2.4242645880322E-01 1.2449298676954E-01 2.7848286524845E+00 + 105 1.0400000000000E+00 2.4596844026285E-01 1.3209647103770E-01 2.6326281666718E+00 + 106 1.0500000000000E+00 2.4947628880991E-01 1.3966790837952E-01 2.4887505432976E+00 + 107 1.0600000000000E+00 2.5294774871555E-01 1.4719173309815E-01 2.3527442921161E+00 + 108 1.0700000000000E+00 2.5638059852141E-01 1.5465359235981E-01 2.2241817712071E+00 + 109 1.0800000000000E+00 2.5977265421485E-01 1.6204028492001E-01 2.1026580120808E+00 + 110 1.0900000000000E+00 2.6312177230268E-01 1.6933970192670E-01 1.9877895931406E+00 + 111 1.1000000000000E+00 2.6642585277430E-01 1.7654076984702E-01 1.8792135605717E+00 + 112 1.1100000000000E+00 2.6968284194564E-01 1.8363339554699E-01 1.7765863956070E+00 + 113 1.1200000000000E+00 2.7289073517586E-01 1.9060841353847E-01 1.6795830270181E+00 + 114 1.1300000000000E+00 2.7604757944942E-01 1.9745753539344E-01 1.5878958876029E+00 + 115 1.1400000000000E+00 2.7915147581686E-01 2.0417330131444E-01 1.5012340133797E+00 + 116 1.1500000000000E+00 2.8220058168814E-01 2.1074903383852E-01 1.4193221841530E+00 + 117 1.1600000000000E+00 2.8519311297343E-01 2.1717879364292E-01 1.3419001040841E+00 + 118 1.1700000000000E+00 2.8812734606658E-01 2.2345733741168E-01 1.2687216208781E+00 + 119 1.1800000000000E+00 2.9100161966782E-01 2.2958007771432E-01 1.1995539821900E+00 + 120 1.1900000000000E+00 2.9381433644242E-01 2.3554304483998E-01 1.1341771278493E+00 + 121 1.2000000000000E+00 2.9656396451341E-01 2.4134285052305E-01 1.0723830165083E+00 + 122 1.2100000000000E+00 2.9924903878685E-01 2.4697665348876E-01 1.0139749853329E+00 + 123 1.2200000000000E+00 3.0186816210922E-01 2.5244212673998E-01 9.5876714137103E-01 + 124 1.2300000000000E+00 3.0442000625707E-01 2.5773742649877E-01 9.0658378325825E-01 + 125 1.2400000000000E+00 3.0690331276010E-01 2.6286116270858E-01 8.5725885194928E-01 + 126 1.2500000000000E+00 3.0931689355936E-01 2.6781237099546E-01 8.1063540919539E-01 + 127 1.2600000000000E+00 3.1165963150326E-01 2.7259048597886E-01 7.6656514252476E-01 + 128 1.2700000000000E+00 3.1393048068453E-01 2.7719531581594E-01 7.2490789552332E-01 + 129 1.2800000000000E+00 3.1612846662214E-01 2.8162701785681E-01 6.8553122225633E-01 + 130 1.2900000000000E+00 3.1825268629280E-01 2.8588607528374E-01 6.4830996471684E-01 + 131 1.3000000000000E+00 3.2030230801726E-01 2.8997327460480E-01 6.1312585223548E-01 + 132 1.3100000000000E+00 3.2227657120708E-01 2.9388968387245E-01 5.7986712183515E-01 + 133 1.3200000000000E+00 3.2417478597828E-01 2.9763663150203E-01 5.4842815856452E-01 + 134 1.3300000000000E+00 3.2599633263849E-01 3.0121568557280E-01 5.1870915489450E-01 + 135 1.3400000000000E+00 3.2774066105485E-01 3.0462863350783E-01 4.9061578831091E-01 + 136 1.3500000000000E+00 3.2940728991004E-01 3.0787746204769E-01 4.6405891628342E-01 + 137 1.3600000000000E+00 3.3099580585438E-01 3.1096433745675E-01 4.3895428783485E-01 + 138 1.3700000000000E+00 3.3250586256185E-01 3.1389158593064E-01 4.1522227097430E-01 + 139 1.3800000000000E+00 3.3393717969833E-01 3.1666167420689E-01 3.9278759529188E-01 + 140 1.3900000000000E+00 3.3528954181041E-01 3.1927719041805E-01 3.7157910904115E-01 + 141 1.4000000000000E+00 3.3656279714299E-01 3.2174082526403E-01 3.5152955005700E-01 + 142 1.4100000000000E+00 3.3775685639415E-01 3.2405535361818E-01 3.3257532987198E-01 + 143 1.4200000000000E+00 3.3887169141562E-01 3.2622361671402E-01 3.1465633040322E-01 + 144 1.4300000000000E+00 3.3990733386692E-01 3.2824850508652E-01 2.9771571258554E-01 + 145 1.4400000000000E+00 3.4086387383122E-01 3.3013294245884E-01 2.8169973632637E-01 + 146 1.4500000000000E+00 3.4174145840085E-01 3.3187987077105E-01 2.6655759115582E-01 + 147 1.4600000000000E+00 3.4254029023979E-01 3.3349223654028E-01 2.5224123694274E-01 + 148 1.4700000000000E+00 3.4326062613045E-01 3.3497297872060E-01 2.3870525404797E-01 + 149 1.4800000000000E+00 3.4390277551163E-01 3.3632501819793E-01 2.2590670228983E-01 + 150 1.4900000000000E+00 3.4446709901401E-01 3.3755124901015E-01 2.1380498810759E-01 + 151 1.5000000000000E+00 3.4495400699931E-01 3.3865453133112E-01 2.0236173932613E-01 + 152 1.5100000000000E+00 3.4536395810866E-01 3.3963768620013E-01 1.9154068695073E-01 + 153 1.5200000000000E+00 3.4569745782517E-01 3.4050349192251E-01 1.8130755345361E-01 + 154 1.5300000000000E+00 3.4595505705540E-01 3.4125468201446E-01 1.7162994705420E-01 + 155 1.5400000000000E+00 3.4613735073382E-01 3.4189394452130E-01 1.6247726153933E-01 + 156 1.5500000000000E+00 3.4624497645360E-01 3.4242392250444E-01 1.5382058121764E-01 + 157 1.5600000000000E+00 3.4627861312692E-01 3.4284721547158E-01 1.4563259065107E-01 + 158 1.5700000000000E+00 3.4623897967711E-01 3.4316638151647E-01 1.3788748885345E-01 + 159 1.5800000000000E+00 3.4612683376461E-01 3.4338393993892E-01 1.3056090768738E-01 + 160 1.5900000000000E+00 3.4594297054804E-01 3.4350237413116E-01 1.2362983424536E-01 + 161 1.6000000000000E+00 3.4568822148133E-01 3.4352413453990E-01 1.1707253699184E-01 + 162 1.6100000000000E+00 3.4536345314716E-01 3.4345164154329E-01 1.1086849553548E-01 + 163 1.6200000000000E+00 3.4496956612661E-01 3.4328728811562E-01 1.0499833386165E-01 + 164 1.6300000000000E+00 3.4450749390443E-01 3.4303344218400E-01 9.9443756900674E-02 + 165 1.6400000000000E+00 3.4397820180889E-01 3.4269244861533E-01 9.4187490311701E-02 + 166 1.6500000000000E+00 3.4338268598468E-01 3.4226663079957E-01 8.9213223366238E-02 + 167 1.6600000000000E+00 3.4272197239719E-01 3.4175829182042E-01 8.4505554819492E-02 + 168 1.6700000000000E+00 3.4199711586584E-01 3.4116971522471E-01 8.0049941658134E-02 + 169 1.6800000000000E+00 3.4120919912423E-01 3.4050316541689E-01 7.5832650612780E-02 + 170 1.6900000000000E+00 3.4035933190408E-01 3.3976088771597E-01 7.1840712322422E-02 + 171 1.7000000000000E+00 3.3944865004038E-01 3.3894510811885E-01 6.8061878037022E-02 + 172 1.7100000000000E+00 3.3847831459434E-01 3.3805803281712E-01 6.4484578743844E-02 + 173 1.7200000000000E+00 3.3744951099112E-01 3.3710184751499E-01 6.1097886603064E-02 + 174 1.7300000000000E+00 3.3636344816882E-01 3.3607871659427E-01 5.7891478578897E-02 + 175 1.7400000000000E+00 3.3522135773554E-01 3.3499078216898E-01 5.4855602153993E-02 + 176 1.7500000000000E+00 3.3402449313096E-01 3.3384016306818E-01 5.1981043017084E-02 + 177 1.7600000000000E+00 3.3277412878922E-01 3.3262895378089E-01 4.9259094616739E-02 + 178 1.7700000000000E+00 3.3147155929974E-01 3.3135922339175E-01 4.6681529477529E-02 + 179 1.7800000000000E+00 3.3011809856286E-01 3.3003301453190E-01 4.4240572178815E-02 + 180 1.7900000000000E+00 3.2871507893744E-01 3.2865234236423E-01 4.1928873900508E-02 + 181 1.8000000000000E+00 3.2726385037730E-01 3.2721919361862E-01 3.9739488444602E-02 + 182 1.8100000000000E+00 3.2576577955429E-01 3.2573552568871E-01 3.7665849645754E-02 + 183 1.8200000000000E+00 3.2422224896540E-01 3.2420326579859E-01 3.5701750088761E-02 + 184 1.8300000000000E+00 3.2263465602195E-01 3.2262431024507E-01 3.3841321055241E-02 + 185 1.8400000000000E+00 3.2100441212181E-01 3.2100052371865E-01 3.2079013626260E-02 + 186 1.8500000000000E+00 3.1933294170812E-01 3.1933373870482E-01 3.0409580871907E-02 + 187 1.8600000000000E+00 3.1762168130647E-01 3.1762575496524E-01 2.8828061062920E-02 + 188 1.8700000000000E+00 3.1587207852599E-01 3.1587833909753E-01 2.7329761843389E-02 + 189 1.8800000000000E+00 3.1408559102910E-01 3.1409322417139E-01 2.5910245307306E-02 + 190 1.8900000000000E+00 3.1226368548404E-01 3.1227210943794E-01 2.4565313925234E-02 + 191 1.9000000000000E+00 3.1040783648594E-01 3.1041666010880E-01 2.3290997270698E-02 + 192 1.9100000000000E+00 3.0851952543018E-01 3.0852850720111E-01 2.2083539499048E-02 + 193 1.9200000000000E+00 3.0660023944030E-01 3.0660924744446E-01 2.0939387534454E-02 + 194 1.9300000000000E+00 3.0465147007379E-01 3.0466044324562E-01 1.9855179923461E-02 + 195 1.9400000000000E+00 3.0267470801257E-01 3.0268362270695E-01 1.8827736316099E-02 + 196 1.9500000000000E+00 3.0067143153747E-01 3.0068027969450E-01 1.7854047537942E-02 + 197 1.9600000000000E+00 2.9864309427517E-01 2.9865187395181E-01 1.6931266218772E-02 + 198 1.9700000000000E+00 2.9659112090076E-01 2.9659983125569E-01 1.6056697945629E-02 + 199 1.9800000000000E+00 2.9451690392460E-01 2.9452554361037E-01 1.5227792909917E-02 + 200 1.9900000000000E+00 2.9242180152949E-01 2.9243036947658E-01 1.4442138020170E-02 + 201 2.0000000000000E+00 2.9030713851166E-01 2.9031563403231E-01 1.3697449453738E-02 + 202 2.0100000000000E+00 2.8817420715610E-01 2.8818262946231E-01 1.2991565622273E-02 + 203 2.0200000000000E+00 2.8602426686199E-01 2.8603261527345E-01 1.2322440527402E-02 + 204 2.0300000000000E+00 2.8385854473914E-01 2.8386681863331E-01 1.1688137484384E-02 + 205 2.0400000000000E+00 2.8167823591561E-01 2.8168643472961E-01 1.1086823192846E-02 + 206 2.0500000000000E+00 2.7948450391913E-01 2.7949262714808E-01 1.0516762134925E-02 + 207 2.0600000000000E+00 2.7727848107219E-01 2.7728652826692E-01 9.9763112823504E-03 + 208 2.0700000000000E+00 2.7506126890062E-01 2.7506923966567E-01 9.4639150949990E-03 + 209 2.0800000000000E+00 2.7283393855527E-01 2.7284183254690E-01 8.9781007945424E-03 + 210 2.0900000000000E+00 2.7059753124470E-01 2.7060534816893E-01 8.5174738977439E-03 + 211 2.1000000000000E+00 2.6835305867751E-01 2.6836079828826E-01 8.0807139947922E-03 + 212 2.1100000000000E+00 2.6610150351290E-01 2.6610916561015E-01 7.6665707590124E-03 + 213 2.1200000000000E+00 2.6384381981822E-01 2.6385140424620E-01 7.2738601749955E-03 + 214 2.1300000000000E+00 2.6158093353228E-01 2.6158844017775E-01 6.9014609729602E-03 + 215 2.1400000000000E+00 2.5931374293343E-01 2.5932117172396E-01 6.5483112578863E-03 + 216 2.1500000000000E+00 2.5704311911137E-01 2.5705047001371E-01 6.2134053225235E-03 + 217 2.1600000000000E+00 2.5476990644190E-01 2.5477717946035E-01 5.8957906341206E-03 + 218 2.1700000000000E+00 2.5249492306362E-01 2.5250211823848E-01 5.5945649852098E-03 + 219 2.1800000000000E+00 2.5021896135599E-01 2.5022607876204E-01 5.3088737993699E-03 + 220 2.1900000000000E+00 2.4794278841800E-01 2.4794982816303E-01 5.0379075833817E-03 + 221 2.2000000000000E+00 2.4566714654678E-01 2.4567410877014E-01 4.7808995176799E-03 + 222 2.2100000000000E+00 2.4339275371562E-01 2.4339963858684E-01 4.5371231774870E-03 + 223 2.2200000000000E+00 2.4112030405089E-01 2.4112711176832E-01 4.3058903774138E-03 + 224 2.2300000000000E+00 2.3885046830728E-01 2.3885719909678E-01 4.0865491327388E-03 + 225 2.2400000000000E+00 2.3658389434101E-01 2.3659054845471E-01 3.8784817309127E-03 + 226 2.2500000000000E+00 2.3432120758061E-01 2.3432778529561E-01 3.6811029072740E-03 + 227 2.2600000000000E+00 2.3206301149474E-01 2.3206951311198E-01 3.4938581192347E-03 + 228 2.2700000000000E+00 2.2980988805693E-01 2.2981631389999E-01 3.3162219135516E-03 + 229 2.2800000000000E+00 2.2756239820675E-01 2.2756874862074E-01 3.1476963815483E-03 + 230 2.2900000000000E+00 2.2532108230721E-01 2.2532735765770E-01 2.9878096975173E-03 + 231 2.3000000000000E+00 2.2308646059812E-01 2.2309266127006E-01 2.8361147357403E-03 + 232 2.3100000000000E+00 2.2085903364511E-01 2.2086516004182E-01 2.6921877618321E-03 + 233 2.3200000000000E+00 2.1863928278419E-01 2.1864533532638E-01 2.5556271943395E-03 + 234 2.3300000000000E+00 2.1642767056156E-01 2.1643364968637E-01 2.4260524327900E-03 + 235 2.3400000000000E+00 2.1422464116854E-01 2.1423054732864E-01 2.3031027485747E-03 + 236 2.3500000000000E+00 2.1203062087146E-01 2.1203645453413E-01 2.1864362352136E-03 + 237 2.3600000000000E+00 2.0984601843631E-01 2.0985178008258E-01 2.0757288148054E-03 + 238 2.3700000000000E+00 2.0767122554805E-01 2.0767691567190E-01 1.9706732976080E-03 + 239 2.3800000000000E+00 2.0550661722452E-01 2.0551223633207E-01 1.8709784918695E-03 + 240 2.3900000000000E+00 2.0335255222473E-01 2.0335810083342E-01 1.7763683611597E-03 + 241 2.4000000000000E+00 2.0120937345147E-01 2.0121485208937E-01 1.6865812266638E-03 + 242 2.4100000000000E+00 1.9907740834824E-01 1.9908281755331E-01 1.6013690120056E-03 + 243 2.4200000000000E+00 1.9695696929032E-01 1.9696230960970E-01 1.5204965282645E-03 + 244 2.4300000000000E+00 1.9484835396996E-01 1.9485362595933E-01 1.4437407970509E-03 + 245 2.4400000000000E+00 1.9275184577566E-01 1.9275704999855E-01 1.3708904095870E-03 + 246 2.4500000000000E+00 1.9066771416544E-01 1.9067285119265E-01 1.3017449198285E-03 + 247 2.4600000000000E+00 1.8859621503411E-01 1.8860128544311E-01 1.2361142698054E-03 + 248 2.4700000000000E+00 1.8653759107451E-01 1.8654259544884E-01 1.1738182454607E-03 + 249 2.4800000000000E+00 1.8449207213266E-01 1.8449701106139E-01 1.1146859613332E-03 + 250 2.4900000000000E+00 1.8245987555686E-01 1.8246474963406E-01 1.0585553725257E-03 + 251 2.5000000000000E+00 1.8044120654067E-01 1.8044601636489E-01 1.0052728125221E-03 + 252 2.5100000000000E+00 1.7843625845984E-01 1.7844100463363E-01 9.5469255544837E-04 + 253 2.5200000000000E+00 1.7644521320313E-01 1.7644989633256E-01 9.0667640145835E-04 + 254 2.5300000000000E+00 1.7446824149708E-01 1.7447286219130E-01 8.6109328403189E-04 + 255 2.5400000000000E+00 1.7250550322472E-01 1.7251006209548E-01 8.1781889799970E-04 + 256 2.5500000000000E+00 1.7055714773821E-01 1.7056164539951E-01 7.7673534717242E-04 + 257 2.5600000000000E+00 1.6862331416556E-01 1.6862775123320E-01 7.3773081055709E-04 + 258 2.5700000000000E+00 1.6670413171125E-01 1.6670850880246E-01 7.0069922614999E-04 + 259 2.5800000000000E+00 1.6479971995101E-01 1.6480403768411E-01 6.6553999136024E-04 + 260 2.5900000000000E+00 1.6291018912066E-01 1.6291444811467E-01 6.3215767920583E-04 + 261 2.6000000000000E+00 1.6103564039903E-01 1.6103984127336E-01 6.0046176941822E-04 + 262 2.6100000000000E+00 1.5917616618516E-01 1.5918030955926E-01 5.7036639366354E-04 + 263 2.6200000000000E+00 1.5733185036961E-01 1.5733593686270E-01 5.4179009415273E-04 + 264 2.6300000000000E+00 1.5550276860017E-01 1.5550679883093E-01 5.1465559489950E-04 + 265 2.6400000000000E+00 1.5368898854180E-01 1.5369296312808E-01 4.8888958496841E-04 + 266 2.6500000000000E+00 1.5189057013102E-01 1.5189448968960E-01 4.6442251309282E-04 + 267 2.6600000000000E+00 1.5010756582472E-01 1.5011143097102E-01 4.4118839302322E-04 + 268 2.6700000000000E+00 1.4834002084345E-01 1.4834383219132E-01 4.1912461907058E-04 + 269 2.6800000000000E+00 1.4658797340938E-01 1.4659173157086E-01 3.9817179129826E-04 + 270 2.6900000000000E+00 1.4485145497877E-01 1.4485516056385E-01 3.7827354983077E-04 + 271 2.7000000000000E+00 1.4313049046920E-01 1.4313414408564E-01 3.5937641783087E-04 + 272 2.7100000000000E+00 1.4142509848158E-01 1.4142870073473E-01 3.4142965266279E-04 + 273 2.7200000000000E+00 1.3973529151702E-01 1.3973884300955E-01 3.2438510481204E-04 + 274 2.7300000000000E+00 1.3806107618848E-01 1.3806457752030E-01 3.0819708417385E-04 + 275 2.7400000000000E+00 1.3640245342758E-01 1.3640590519561E-01 2.9282223328736E-04 + 276 2.7500000000000E+00 1.3475941868631E-01 1.3476282148435E-01 2.7821940717982E-04 + 277 2.7600000000000E+00 1.3313196213399E-01 1.3313531655255E-01 2.6434955946258E-04 + 278 2.7700000000000E+00 1.3152006884929E-01 1.3152337547546E-01 2.5117563433755E-04 + 279 2.7800000000000E+00 1.2992371900767E-01 1.2992697842499E-01 2.3866246423091E-04 + 280 2.7900000000000E+00 1.2834288806407E-01 1.2834610085239E-01 2.2677667272901E-04 + 281 2.8000000000000E+00 1.2677754693106E-01 1.2678071366643E-01 2.1548658255726E-04 + 282 2.8100000000000E+00 1.2522766215246E-01 1.2523078340703E-01 2.0476212833674E-04 + 283 2.8200000000000E+00 1.2369319607263E-01 1.2369627241451E-01 1.9457477385074E-04 + 284 2.8300000000000E+00 1.2217410700125E-01 1.2217713899448E-01 1.8489743361288E-04 + 285 2.8400000000000E+00 1.2067034937403E-01 1.2067333757841E-01 1.7570439848371E-04 + 286 2.8500000000000E+00 1.1918187390902E-01 1.1918481888008E-01 1.6697126514242E-04 + 287 2.8600000000000E+00 1.1770862775897E-01 1.1771153004787E-01 1.5867486920885E-04 + 288 2.8700000000000E+00 1.1625055465953E-01 1.1625341481299E-01 1.5079322181272E-04 + 289 2.8800000000000E+00 1.1480759507356E-01 1.1481041363381E-01 1.4330544945397E-04 + 290 2.8900000000000E+00 1.1337968633152E-01 1.1338246383620E-01 1.3619173695401E-04 + 291 2.9000000000000E+00 1.1196676276800E-01 1.1196949975016E-01 1.2943327336135E-04 + 292 2.9100000000000E+00 1.1056875585460E-01 1.1057145284259E-01 1.2301220064343E-04 + 293 2.9200000000000E+00 1.0918559432905E-01 1.0918825184651E-01 1.1691156502041E-04 + 294 2.9300000000000E+00 1.0781720432080E-01 1.0781982288660E-01 1.1111527081530E-04 + 295 2.9400000000000E+00 1.0646350947302E-01 1.0646608960125E-01 1.0560803666787E-04 + 296 2.9500000000000E+00 1.0512443106127E-01 1.0512697326116E-01 1.0037535401539E-04 + 297 2.9600000000000E+00 1.0379988810862E-01 1.0380239288455E-01 9.5403447698121E-05 + 298 2.9700000000000E+00 1.0248979749763E-01 1.0249226534908E-01 9.0679238597210E-05 + 299 2.9800000000000E+00 1.0119407407897E-01 1.0119650550052E-01 8.6190308190311E-05 + 300 2.9900000000000E+00 9.9912630776958E-02 9.9915026258251E-02 8.1924864925126E-05 + 301 3.0000000000000E+00 9.8645378691939E-02 9.8647738717675E-02 7.7871712325860E-05 + 302 3.0100000000000E+00 9.7392227199670E-02 9.7394552249588E-02 7.4020218726139E-05 + 303 3.0200000000000E+00 9.6153084047721E-02 9.6155374596594E-02 7.0360288565758E-05 + 304 3.0300000000000E+00 9.4927855448992E-02 9.4930111966617E-02 6.6882335147142E-05 + 305 3.0400000000000E+00 9.3716446172386E-02 9.3718669123586E-02 6.3577254797059E-05 + 306 3.0500000000000E+00 9.2518759630724E-02 9.2520949475343E-02 6.0436402344879E-05 + 307 3.0600000000000E+00 9.1334697965950E-02 9.1336855158857E-02 5.7451567859222E-05 + 308 3.0700000000000E+00 9.0164162131697E-02 9.0166287122788E-02 5.4614954574284E-05 + 309 3.0800000000000E+00 8.9007051973273E-02 8.9009145207479E-02 5.1919157942416E-05 + 310 3.0900000000000E+00 8.7863266305124E-02 8.7865328222422E-02 4.9357145762122E-05 + 311 3.1000000000000E+00 8.6732702985847E-02 8.6734734021266E-02 4.6922239314061E-05 + 312 3.1100000000000E+00 8.5615258990793E-02 8.5617259574430E-02 4.4608095469051E-05 + 313 3.1200000000000E+00 8.4510830482330E-02 8.4512801039365E-02 4.2408689699349E-05 + 314 3.1300000000000E+00 8.3419312877827E-02 8.3421253828538E-02 4.0318299966167E-05 + 315 3.1400000000000E+00 8.2340600915401E-02 8.2342512675184E-02 3.8331491420027E-05 + 316 3.1500000000000E+00 8.1274588717492E-02 8.1276471696879E-02 3.6443101888028E-05 + 317 3.1600000000000E+00 8.0221169852320E-02 8.0223024457001E-02 3.4648228094713E-05 + 318 3.1700000000000E+00 7.9180237393269E-02 7.9182064024117E-02 3.2942212588621E-05 + 319 3.1800000000000E+00 7.8151683976265E-02 7.8153483029355E-02 3.1320631331448E-05 + 320 3.1900000000000E+00 7.7135401855180E-02 7.7137173721819E-02 2.9779281919950E-05 + 321 3.2000000000000E+00 7.6131282955329E-02 7.6133028022083E-02 2.8314172406455E-05 + 322 3.2100000000000E+00 7.5139218925101E-02 7.5140937573826E-02 2.6921510686753E-05 + 323 3.2200000000000E+00 7.4159101185770E-02 7.4160793793623E-02 2.5597694428801E-05 + 324 3.2300000000000E+00 7.3190820979547E-02 7.3192487919005E-02 2.4339301510295E-05 + 325 3.2400000000000E+00 7.2234269415895E-02 7.2235911054819E-02 2.3143080944821E-05 + 326 3.2500000000000E+00 7.1289337516180E-02 7.1290954217866E-02 2.2005944264514E-05 + 327 3.2600000000000E+00 7.0355916256684E-02 7.0357508379867E-02 2.0924957344050E-05 + 328 3.2700000000000E+00 6.9433896610027E-02 6.9435464508911E-02 1.9897332634334E-05 + 329 3.2800000000000E+00 6.8523169585050E-02 6.8524713609344E-02 1.8920421794749E-05 + 330 3.2900000000000E+00 6.7623626265185E-02 6.7625146760142E-02 1.7991708693246E-05 + 331 3.3000000000000E+00 6.6735157845368E-02 6.6736655151821E-02 1.7108802766288E-05 + 332 3.3100000000000E+00 6.5857655667533E-02 6.5859130121923E-02 1.6269432709198E-05 + 333 3.3200000000000E+00 6.4991011254704E-02 6.4992463189126E-02 1.5471440491334E-05 + 334 3.3300000000000E+00 6.4135116343768E-02 6.4136546086001E-02 1.4712775668177E-05 + 335 3.3400000000000E+00 6.3289862916912E-02 6.3291270790461E-02 1.3991489986547E-05 + 336 3.3500000000000E+00 6.2455143231814E-02 6.2456529555946E-02 1.3305732256767E-05 + 337 3.3600000000000E+00 6.1630849850576E-02 6.1632214940359E-02 1.2653743489276E-05 + 338 3.3700000000000E+00 6.0816875667478E-02 6.0818219833817E-02 1.2033852271368E-05 + 339 3.3800000000000E+00 6.0013113935542E-02 6.0014437485223E-02 1.1444470382422E-05 + 340 3.3900000000000E+00 5.9219458291989E-02 5.9220761527713E-02 1.0884088625271E-05 + 341 3.4000000000000E+00 5.8435802782572E-02 5.8437086002998E-02 1.0351272872557E-05 + 342 3.4100000000000E+00 5.7662041884860E-02 5.7663305384641E-02 9.8446603077523E-06 + 343 3.4200000000000E+00 5.6898070530467E-02 5.6899314600295E-02 9.3629558599003E-06 + 344 3.4300000000000E+00 5.6143784126295E-02 5.6145009052934E-02 8.9049288138097E-06 + 345 3.4400000000000E+00 5.5399078574778E-02 5.5400284641110E-02 8.4694095946946E-06 + 346 3.4500000000000E+00 5.4663850293194E-02 5.4665037778257E-02 8.0552867111009E-06 + 347 3.4600000000000E+00 5.3937996232052E-02 5.3939165411079E-02 7.6615038548037E-06 + 348 3.4700000000000E+00 5.3221413892587E-02 5.3222565037048E-02 7.2870571436462E-06 + 349 3.4800000000000E+00 5.2514001343387E-02 5.2515134721028E-02 6.9309925055063E-06 + 350 3.4900000000000E+00 5.1815657236186E-02 5.1816773111069E-02 6.5924031914947E-06 + 351 3.5000000000000E+00 5.1126280820841E-02 5.1127379453386E-02 6.2704274159069E-06 + 352 3.5100000000000E+00 5.0445771959520E-02 5.0446853606544E-02 5.9642461131645E-06 + 353 3.5200000000000E+00 4.9774031140130E-02 4.9775096054887E-02 5.6730808084641E-06 + 354 3.5300000000000E+00 4.9110959488997E-02 4.9112007921218E-02 5.3961915944845E-06 + 355 3.5400000000000E+00 4.8456458782839E-02 4.8457490978771E-02 5.1328752099624E-06 + 356 3.5500000000000E+00 4.7810431460034E-02 4.7811447662483E-02 4.8824632145601E-06 + 357 3.5600000000000E+00 4.7172780631225E-02 4.7173781079593E-02 4.6443202548681E-06 + 358 3.5700000000000E+00 4.6543410089265E-02 4.6544395019590E-02 4.4178424179596E-06 + 359 3.5800000000000E+00 4.5922224318541E-02 4.5923193963535E-02 4.2024556663651E-06 + 360 3.5900000000000E+00 4.5309128503676E-02 4.5310083092768E-02 3.9976143527556E-06 + 361 3.6000000000000E+00 4.4704028537653E-02 4.4704968297026E-02 3.8027998072763E-06 + 362 3.6100000000000E+00 4.4106831029361E-02 4.4107756181990E-02 3.6175189975130E-06 + 363 3.6200000000000E+00 4.3517443310591E-02 4.3518354076281E-02 3.4413032532923E-06 + 364 3.6300000000000E+00 4.2935773442493E-02 4.2936670037921E-02 3.2737070575008E-06 + 365 3.6400000000000E+00 4.2361730221527E-02 4.2362612860278E-02 3.1143068951474E-06 + 366 3.6500000000000E+00 4.1795223184906E-02 4.1796092077510E-02 2.9627001618242E-06 + 367 3.6600000000000E+00 4.1236162615559E-02 4.1237017969531E-02 2.8185041251779E-06 + 368 3.6700000000000E+00 4.0684459546633E-02 4.0685301566508E-02 2.6813549392953E-06 + 369 3.6800000000000E+00 4.0140025765536E-02 4.0140854652910E-02 2.5509067076385E-06 + 370 3.6900000000000E+00 3.9602773817558E-02 3.9603589771122E-02 2.4268305929457E-06 + 371 3.7000000000000E+00 3.9072617009062E-02 3.9073420224638E-02 2.3088139717153E-06 + 372 3.7100000000000E+00 3.8549469410275E-02 3.8550260080855E-02 2.1965596302644E-06 + 373 3.7200000000000E+00 3.8033245857690E-02 3.8034024173471E-02 2.0897850017968E-06 + 374 3.7300000000000E+00 3.7523861956088E-02 3.7524628104509E-02 1.9882214402170E-06 + 375 3.7400000000000E+00 3.7021234080203E-02 3.7021988245979E-02 1.8916135316240E-06 + 376 3.7500000000000E+00 3.6525279376031E-02 3.6526021741189E-02 1.7997184385230E-06 + 377 3.7600000000000E+00 3.6035915761805E-02 3.6036646505719E-02 1.7123052780438E-06 + 378 3.7700000000000E+00 3.5553061928648E-02 3.5553781228074E-02 1.6291545300975E-06 + 379 3.7800000000000E+00 3.5076637340907E-02 3.5077345370017E-02 1.5500574755729E-06 + 380 3.7900000000000E+00 3.4606562236193E-02 3.4607259166610E-02 1.4748156622675E-06 + 381 3.8000000000000E+00 3.4142757625127E-02 3.4143443625958E-02 1.4032403971909E-06 + 382 3.8100000000000E+00 3.3685145290813E-02 3.3685820528682E-02 1.3351522646325E-06 + 383 3.8200000000000E+00 3.3233647788036E-02 3.3234312427118E-02 1.2703806673254E-06 + 384 3.8300000000000E+00 3.2788188442209E-02 3.2788842644262E-02 1.2087633914768E-06 + 385 3.8400000000000E+00 3.2348691348070E-02 3.2349335272470E-02 1.1501461922672E-06 + 386 3.8500000000000E+00 3.1915081368144E-02 3.1915715171915E-02 1.0943824008729E-06 + 387 3.8600000000000E+00 3.1487284130977E-02 3.1487907968822E-02 1.0413325503663E-06 + 388 3.8700000000000E+00 3.1065226029150E-02 3.1065840053484E-02 9.9086402043774E-07 + 389 3.8800000000000E+00 3.0648834217082E-02 3.0649438578065E-02 9.4285069982031E-07 + 390 3.8900000000000E+00 3.0238036608644E-02 3.0238631454208E-02 8.9717266504237E-07 + 391 3.9000000000000E+00 2.9832761874563E-02 2.9833347350445E-02 8.5371587577945E-07 + 392 3.9100000000000E+00 2.9432939439659E-02 2.9433515689431E-02 8.1237188448729E-07 + 393 3.9200000000000E+00 2.9038499479893E-02 2.9039066644992E-02 7.7303756118331E-07 + 394 3.9300000000000E+00 2.8649372919261E-02 2.8649931139018E-02 7.3561483128991E-07 + 395 3.9400000000000E+00 2.8265491426512E-02 2.8266040838182E-02 7.0001042674489E-07 + 396 3.9500000000000E+00 2.7886787411726E-02 2.7887328150516E-02 6.6613564944499E-07 + 397 3.9600000000000E+00 2.7513194022738E-02 2.7513726221838E-02 6.3390614608614E-07 + 398 3.9700000000000E+00 2.7144645141429E-02 2.7145168932036E-02 6.0324169468708E-07 + 399 3.9800000000000E+00 2.6781075379878E-02 2.6781590891228E-02 5.7406600101568E-07 + 400 3.9900000000000E+00 2.6422420076393E-02 2.6422927435786E-02 5.4630650566048E-07 + 401 4.0000000000000E+00 2.6068615291419E-02 2.6069114624249E-02 5.1989420026051E-07 + 402 4.0100000000000E+00 2.5719597803339E-02 2.5720089233118E-02 4.9476345293333E-07 + 403 4.0200000000000E+00 2.5375305104155E-02 2.5375788752543E-02 4.7085184246652E-07 + 404 4.0300000000000E+00 2.5035675395082E-02 2.5036151381909E-02 4.4810000034125E-07 + 405 4.0400000000000E+00 2.4700647582032E-02 2.4701116025328E-02 4.2645146103968E-07 + 406 4.0500000000000E+00 2.4370161271016E-02 2.4370622287036E-02 4.0585251925850E-07 + 407 4.0600000000000E+00 2.4044156763456E-02 2.4044610466704E-02 3.8625209450330E-07 + 408 4.0700000000000E+00 2.3722575051418E-02 2.3723021554673E-02 3.6760160225644E-07 + 409 4.0800000000000E+00 2.3405357812768E-02 2.3405797227107E-02 3.4985483136583E-07 + 410 4.0900000000000E+00 2.3092447406253E-02 2.3092879841079E-02 3.3296782780780E-07 + 411 4.1000000000000E+00 2.2783786866526E-02 2.2784212429590E-02 3.1689878375996E-07 + 412 4.1100000000000E+00 2.2479319899096E-02 2.2479738696521E-02 3.0160793250386E-07 + 413 4.1200000000000E+00 2.2178990875226E-02 2.2179403011531E-02 2.8705744830267E-07 + 414 4.1300000000000E+00 2.1882744826783E-02 2.1883150404905E-02 2.7321135121187E-07 + 415 4.1400000000000E+00 2.1590527441022E-02 2.1590926562341E-02 2.6003541676262E-07 + 416 4.1500000000000E+00 2.1302285055342E-02 2.1302677819701E-02 2.4749708979052E-07 + 417 4.1600000000000E+00 2.1017964651987E-02 2.1018351157719E-02 2.3556540280888E-07 + 418 4.1700000000000E+00 2.0737513852713E-02 2.0737894196659E-02 2.2421089819072E-07 + 419 4.1800000000000E+00 2.0460880913422E-02 2.0461255190957E-02 2.1340555422789E-07 + 420 4.1900000000000E+00 2.0188014718767E-02 2.0188383023808E-02 2.0312271494487E-07 + 421 4.2000000000000E+00 1.9918864776712E-02 1.9919227201745E-02 1.9333702313174E-07 + 422 4.2100000000000E+00 1.9653381213079E-02 1.9653737849188E-02 1.8402435691869E-07 + 423 4.2200000000000E+00 1.9391514766069E-02 1.9391865702959E-02 1.7516176928909E-07 + 424 4.2300000000000E+00 1.9133216780774E-02 1.9133562106792E-02 1.6672743060822E-07 + 425 4.2400000000000E+00 1.8878439203664E-02 1.8878779005810E-02 1.5870057407781E-07 + 426 4.2500000000000E+00 1.8627134577058E-02 1.8627468941007E-02 1.5106144367063E-07 + 427 4.2600000000000E+00 1.8379256033584E-02 1.8379585043706E-02 1.4379124482562E-07 + 428 4.2700000000000E+00 1.8134757290631E-02 1.8135081030012E-02 1.3687209743214E-07 + 429 4.2800000000000E+00 1.7893592644801E-02 1.7893911195259E-02 1.3028699112900E-07 + 430 4.2900000000000E+00 1.7655716966346E-02 1.7656030408453E-02 1.2401974291508E-07 + 431 4.3000000000000E+00 1.7421085693613E-02 1.7421394106711E-02 1.1805495665163E-07 + 432 4.3100000000000E+00 1.7189654827483E-02 1.7189958289703E-02 1.1237798471560E-07 + 433 4.3200000000000E+00 1.6961380925816E-02 1.6961679514098E-02 1.0697489145780E-07 + 434 4.3300000000000E+00 1.6736221097902E-02 1.6736514888009E-02 1.0183241841034E-07 + 435 4.3400000000000E+00 1.6514132998911E-02 1.6514422065450E-02 9.6937951342357E-08 + 436 4.3500000000000E+00 1.6295074824361E-02 1.6295359240798E-02 9.2279488750742E-08 + 437 4.3600000000000E+00 1.6079005304590E-02 1.6079285143269E-02 8.7845612017753E-08 + 438 4.3700000000000E+00 1.5865883699241E-02 1.5866159031398E-02 8.3625457011854E-08 + 439 4.3800000000000E+00 1.5655669791763E-02 1.5655940687546E-02 7.9608687003378E-08 + 440 4.3900000000000E+00 1.5448323883923E-02 1.5448590412407E-02 7.5785467027218E-08 + 441 4.4000000000000E+00 1.5243806790339E-02 1.5244069019540E-02 7.2146439393492E-08 + 442 4.4100000000000E+00 1.5042079833028E-02 1.5042337829921E-02 6.8682700431664E-08 + 443 4.4200000000000E+00 1.4843104835972E-02 1.4843358666508E-02 6.5385778426718E-08 + 444 4.4300000000000E+00 1.4646844119713E-02 1.4647093848831E-02 6.2247612525937E-08 + 445 4.4400000000000E+00 1.4453260495959E-02 1.4453506187603E-02 5.9260532774727E-08 + 446 4.4500000000000E+00 1.4262317262220E-02 1.4262558979355E-02 5.6417241088931E-08 + 447 4.4600000000000E+00 1.4073978196470E-02 1.4074216001093E-02 5.3710793124164E-08 + 448 4.4700000000000E+00 1.3888207551825E-02 1.3888441504986E-02 5.1134581117242E-08 + 449 4.4800000000000E+00 1.3704970051262E-02 1.3705200213073E-02 4.8682317473380E-08 + 450 4.4900000000000E+00 1.3524230882353E-02 1.3524457312002E-02 4.6348019198285E-08 + 451 4.5000000000000E+00 1.3345955692032E-02 1.3346178447801E-02 4.4125993119257E-08 + 452 4.5100000000000E+00 1.3170110581395E-02 1.3170329720671E-02 4.2010821752583E-08 + 453 4.5200000000000E+00 1.2996662100525E-02 1.2996877679813E-02 3.9997349931294E-08 + 454 4.5300000000000E+00 1.2825577243351E-02 1.2825789318289E-02 3.8080672057941E-08 + 455 4.5400000000000E+00 1.2656823442537E-02 1.2657032067909E-02 3.6256119953256E-08 + 456 4.5500000000000E+00 1.2490368564408E-02 1.2490573794154E-02 3.4519251359877E-08 + 457 4.5600000000000E+00 1.2326180903902E-02 1.2326382791135E-02 3.2865838945726E-08 + 458 4.5700000000000E+00 1.2164229179565E-02 1.2164427776581E-02 3.1291859862154E-08 + 459 4.5800000000000E+00 1.2004482528570E-02 1.2004677886863E-02 2.9793485848712E-08 + 460 4.5900000000000E+00 1.1846910501785E-02 1.1847102672055E-02 2.8367073753424E-08 + 461 4.6000000000000E+00 1.1691483058861E-02 1.1691672091029E-02 2.7009156564168E-08 + 462 4.6100000000000E+00 1.1538170563369E-02 1.1538356506588E-02 2.5716434872933E-08 + 463 4.6200000000000E+00 1.1386943777966E-02 1.1387126680635E-02 2.4485768721184E-08 + 464 4.6300000000000E+00 1.1237773859606E-02 1.1237953769375E-02 2.3314169887507E-08 + 465 4.6400000000000E+00 1.1090632354774E-02 1.1090809318564E-02 2.2198794524292E-08 + 466 4.6500000000000E+00 1.0945491194779E-02 1.0945665258787E-02 2.1136936143917E-08 + 467 4.6600000000000E+00 1.0802322691066E-02 1.0802493900777E-02 2.0126018985197E-08 + 468 4.6700000000000E+00 1.0661099530575E-02 1.0661267930776E-02 1.9163591660408E-08 + 469 4.6800000000000E+00 1.0521794771143E-02 1.0521960405929E-02 1.8247321124523E-08 + 470 4.6900000000000E+00 1.0384381836935E-02 1.0384544749724E-02 1.7374986965060E-08 + 471 4.7000000000000E+00 1.0248834513925E-02 1.0248994747465E-02 1.6544475922868E-08 + 472 4.7100000000000E+00 1.0115126945408E-02 1.0115284541788E-02 1.5753776709684E-08 + 473 4.7200000000000E+00 9.9832336275551E-03 9.9833886282167E-03 1.5000975082421E-08 + 474 4.7300000000000E+00 9.8531294050138E-03 9.8532818507595E-03 1.4284249127287E-08 + 475 4.7400000000000E+00 9.7247894665385E-03 9.7249393975420E-03 1.3601864801107E-08 + 476 4.7500000000000E+00 9.5981893406686E-03 9.5983367964843E-03 1.2952171682416E-08 + 477 4.7600000000000E+00 9.4733048914450E-03 9.4734499110177E-03 1.2333598912782E-08 + 478 4.7700000000000E+00 9.3501123141665E-03 9.3502549358403E-03 1.1744651360148E-08 + 479 4.7800000000000E+00 9.2285881311871E-03 9.2287283927150E-03 1.1183905953384E-08 + 480 4.7900000000000E+00 9.1087091877545E-03 9.1088471263071E-03 1.0650008189175E-08 + 481 4.8000000000000E+00 8.9904526478881E-03 8.9905883000627E-03 1.0141668830040E-08 + 482 4.8100000000000E+00 8.8737959902985E-03 8.8739293921280E-03 9.6576607420696E-09 + 483 4.8200000000000E+00 8.7587170043479E-03 8.7588481913089E-03 9.1968158884170E-09 + 484 4.8300000000000E+00 8.6451937860494E-03 8.6453227930714E-03 8.7580224869678E-09 + 485 4.8400000000000E+00 8.5332047341093E-03 8.5333315955826E-03 8.3402222821827E-09 + 486 4.8500000000000E+00 8.4227285460084E-03 8.4228532957924E-03 7.9424079571709E-09 + 487 4.8600000000000E+00 8.3137442141235E-03 8.3138668855551E-03 7.5636206865945E-09 + 488 4.8700000000000E+00 8.2062310218907E-03 8.2063516477920E-03 7.2029477828437E-09 + 489 4.8800000000000E+00 8.1001685400079E-03 8.1002871526943E-03 6.8595204693905E-09 + 490 4.8900000000000E+00 7.9955366226778E-03 7.9956532539656E-03 6.5325117711170E-09 + 491 4.9000000000000E+00 7.8923154038909E-03 7.8924300851051E-03 6.2211344860346E-09 + 492 4.9100000000000E+00 7.7904852937490E-03 7.7905980557306E-03 5.9246392680726E-09 + 493 4.9200000000000E+00 7.6900269748276E-03 7.6901378479412E-03 5.6423128080337E-09 + 494 4.9300000000000E+00 7.5909213985785E-03 7.5910304127197E-03 5.3734760861991E-09 + 495 4.9400000000000E+00 7.4931497817727E-03 7.4932569663749E-03 5.1174827210075E-09 + 496 4.9500000000000E+00 7.3966936029807E-03 7.3967989870226E-03 4.8737174007053E-09 + 497 4.9600000000000E+00 7.3015345990940E-03 7.3016382111064E-03 4.6415943777578E-09 + 498 4.9700000000000E+00 7.2076547618846E-03 7.2077566299571E-03 4.4205560462899E-09 + 499 4.9800000000000E+00 7.1150363346029E-03 7.1151364863910E-03 4.2100715899752E-09 + 500 4.9900000000000E+00 7.0236618086157E-03 7.0237602713471E-03 4.0096356846050E-09 + 501 5.0000000000000E+00 6.9335139200808E-03 6.9336107205624E-03 3.8187672723682E-09 + 502 5.0100000000000E+00 6.8445756466609E-03 6.8446708112848E-03 3.6370083962886E-09 + 503 5.0200000000000E+00 6.7568302042755E-03 6.7569237590257E-03 3.4639230819851E-09 + 504 5.0300000000000E+00 6.6702610438898E-03 6.6703530143482E-03 3.2990962813462E-09 + 505 5.0400000000000E+00 6.5848518483417E-03 6.5849422596944E-03 3.1421328679150E-09 + 506 5.0500000000000E+00 6.5005865292058E-03 6.5006754062491E-03 2.9926566729146E-09 + 507 5.0600000000000E+00 6.4174492236945E-03 6.4175365908411E-03 2.8503095747153E-09 + 508 5.0700000000000E+00 6.3354242915959E-03 6.3355101728804E-03 2.7147506330886E-09 + 509 5.0800000000000E+00 6.2544963122477E-03 6.2545807313329E-03 2.5856552580510E-09 + 510 5.0900000000000E+00 6.1746500815486E-03 6.1747330617307E-03 2.4627144248262E-09 + 511 5.1000000000000E+00 6.0958706090039E-03 6.0959521732185E-03 2.3456339279195E-09 + 512 5.1100000000000E+00 6.0181431148083E-03 6.0182232856357E-03 2.2341336643295E-09 + 513 5.1200000000000E+00 5.9414530269637E-03 5.9415318266345E-03 2.1279469565471E-09 + 514 5.1300000000000E+00 5.8657859784314E-03 5.8658634288316E-03 2.0268199100107E-09 + 515 5.1400000000000E+00 5.7911278043203E-03 5.7912039269971E-03 1.9305107948163E-09 + 516 5.1500000000000E+00 5.7174645391092E-03 5.7175393552758E-03 1.8387894617352E-09 + 517 5.1600000000000E+00 5.6447824139033E-03 5.6448559444439E-03 1.7514367888587E-09 + 518 5.1700000000000E+00 5.5730678537248E-03 5.5731401192001E-03 1.6682441481565E-09 + 519 5.1800000000000E+00 5.5023074748374E-03 5.5023784954892E-03 1.5890129015959E-09 + 520 5.1900000000000E+00 5.4324880821039E-03 5.4325578778602E-03 1.5135539247193E-09 + 521 5.2000000000000E+00 5.3635966663775E-03 5.3636652568573E-03 1.4416871462704E-09 + 522 5.2100000000000E+00 5.2956204019255E-03 5.2956878064433E-03 1.3732411135135E-09 + 523 5.2200000000000E+00 5.2285466438854E-03 5.2286128814561E-03 1.3080525817365E-09 + 524 5.2300000000000E+00 5.1623629257539E-03 5.1624280150975E-03 1.2459661172082E-09 + 525 5.2400000000000E+00 5.0970569569074E-03 5.0971209164533E-03 1.1868337222327E-09 + 526 5.2500000000000E+00 5.0326166201542E-03 5.0326794680458E-03 1.1305144808689E-09 + 527 5.2600000000000E+00 4.9690299693182E-03 4.9690917234170E-03 1.0768742171456E-09 + 528 5.2700000000000E+00 4.9062852268533E-03 4.9063459047439E-03 1.0257851712887E-09 + 529 5.2800000000000E+00 4.8443707814895E-03 4.8444304004829E-03 9.7712569389667E-10 + 530 5.2900000000000E+00 4.7832751859079E-03 4.7833337630466E-03 9.3077995186646E-10 + 531 5.3000000000000E+00 4.7229871544475E-03 4.7230447065090E-03 8.8663764871702E-10 + 532 5.3100000000000E+00 4.6634955608404E-03 4.6635521043416E-03 8.4459376048630E-10 + 533 5.3200000000000E+00 4.6047894359780E-03 4.6048449871791E-03 8.0454828283977E-10 + 534 5.3300000000000E+00 4.5468579657048E-03 4.5469125406132E-03 7.6640598940972E-10 + 535 5.3400000000000E+00 4.4896904886428E-03 4.4897441030171E-03 7.3007620362263E-10 + 536 5.3500000000000E+00 4.4332764940432E-03 4.4333291633968E-03 6.9547258133608E-10 + 537 5.3600000000000E+00 4.3776056196671E-03 4.3776573592722E-03 6.6251290197057E-10 + 538 5.3700000000000E+00 4.3226676496943E-03 4.3227184745855E-03 6.3111887129222E-10 + 539 5.3800000000000E+00 4.2684525126594E-03 4.2685024376374E-03 6.0121593467332E-10 + 540 5.3900000000000E+00 4.2149502794157E-03 4.2149993190508E-03 5.7273309650870E-10 + 541 5.4000000000000E+00 4.1621511611262E-03 4.1621993297618E-03 5.4560274979932E-10 + 542 5.4100000000000E+00 4.1100455072810E-03 4.1100928190373E-03 5.1976051554434E-10 + 543 5.4200000000000E+00 4.0586238037420E-03 4.0586702725193E-03 4.9514508674843E-10 + 544 5.4300000000000E+00 4.0078766708134E-03 4.0079223102952E-03 4.7169808140747E-10 + 545 5.4400000000000E+00 3.9577948613377E-03 3.9578396849946E-03 4.4936390359209E-10 + 546 5.4500000000000E+00 3.9083692588186E-03 3.9084132799111E-03 4.2808960952056E-10 + 547 5.4600000000000E+00 3.8595908755678E-03 3.8596341071498E-03 4.0782478032772E-10 + 548 5.4700000000000E+00 3.8114508508783E-03 3.8114933058001E-03 3.8852140189581E-10 + 549 5.4800000000000E+00 3.7639404492211E-03 3.7639821401326E-03 3.7013374997475E-10 + 550 5.4900000000000E+00 3.7170510584677E-03 3.7170919978214E-03 3.5261828003564E-10 + 551 5.5000000000000E+00 3.6707741881358E-03 3.6708143881900E-03 3.3593352325109E-10 + 552 5.5100000000000E+00 3.6251014676595E-03 3.6251409404810E-03 3.2003998802131E-10 + 553 5.5200000000000E+00 3.5800246446831E-03 3.5800634021505E-03 3.0490006457342E-10 + 554 5.5300000000000E+00 3.5355355833778E-03 3.5355736371842E-03 2.9047793502766E-10 + 555 5.5400000000000E+00 3.4916262627824E-03 3.4916636244382E-03 2.7673948870456E-10 + 556 5.5500000000000E+00 3.4482887751661E-03 3.4483254560017E-03 2.6365223975717E-10 + 557 5.5600000000000E+00 3.4055153244135E-03 3.4055513355824E-03 2.5118524951819E-10 + 558 5.5700000000000E+00 3.3632982244332E-03 3.3633335769146E-03 2.3930905310721E-10 + 559 5.5800000000000E+00 3.3216298975873E-03 3.3216646021886E-03 2.2799558890822E-10 + 560 5.5900000000000E+00 3.2805028731426E-03 3.2805369405022E-03 2.1721813124013E-10 + 561 5.6000000000000E+00 3.2399097857441E-03 3.2399432263338E-03 2.0695122674642E-10 + 562 5.6100000000000E+00 3.1998433739090E-03 3.1998761980368E-03 1.9717063407801E-10 + 563 5.6200000000000E+00 3.1602964785415E-03 3.1603286963542E-03 1.8785326548442E-10 + 564 5.6300000000000E+00 3.1212620414692E-03 3.1212936629545E-03 1.7897713174891E-10 + 565 5.6400000000000E+00 3.0827331039990E-03 3.0827641389881E-03 1.7052129041056E-10 + 566 5.6500000000000E+00 3.0447028054936E-03 3.0447332636637E-03 1.6246579526681E-10 + 567 5.6600000000000E+00 3.0071643819674E-03 3.0071942728442E-03 1.5479164883686E-10 + 568 5.6700000000000E+00 2.9701111647034E-03 2.9701404976629E-03 1.4748075740872E-10 + 569 5.6800000000000E+00 2.9335365788875E-03 2.9335653631589E-03 1.4051588791498E-10 + 570 5.6900000000000E+00 2.8974341422637E-03 2.8974623869312E-03 1.3388062664581E-10 + 571 5.7000000000000E+00 2.8617974638073E-03 2.8618251778127E-03 1.2755934022296E-10 + 572 5.7100000000000E+00 2.8266202424172E-03 2.8266474345618E-03 1.2153713881407E-10 + 573 5.7200000000000E+00 2.7918962656263E-03 2.7919229445732E-03 1.1579984023548E-10 + 574 5.7300000000000E+00 2.7576194083303E-03 2.7576455826064E-03 1.1033393625068E-10 + 575 5.7400000000000E+00 2.7237836315344E-03 2.7238093095326E-03 1.0512656078912E-10 + 576 5.7500000000000E+00 2.6903829811177E-03 2.6904081710991E-03 1.0016545914080E-10 + 577 5.7600000000000E+00 2.6574115866154E-03 2.6574362967109E-03 9.5438958740964E-11 + 578 5.7700000000000E+00 2.6248636600173E-03 2.6248878982301E-03 9.0935941532172E-11 + 579 5.7800000000000E+00 2.5927334945851E-03 2.5927572687923E-03 8.6645817745647E-11 + 580 5.7900000000000E+00 2.5610154636845E-03 2.5610387816391E-03 8.2558500465857E-11 + 581 5.8000000000000E+00 2.5297040196351E-03 2.5297268889683E-03 7.8664381683060E-11 + 582 5.8100000000000E+00 2.4987936925770E-03 2.4988161207993E-03 7.4954309800923E-11 + 583 5.8200000000000E+00 2.4682790893520E-03 2.4683010838557E-03 7.1419567665503E-11 + 584 5.8300000000000E+00 2.4381548924024E-03 2.4381764604634E-03 6.8051851865615E-11 + 585 5.8400000000000E+00 2.4084158586847E-03 2.4084370074637E-03 6.4843253132151E-11 + 586 5.8500000000000E+00 2.3790568185987E-03 2.3790775551438E-03 6.1786237683452E-11 + 587 5.8600000000000E+00 2.3500726749326E-03 2.3500930061804E-03 5.8873629174466E-11 + 588 5.8700000000000E+00 2.3214584018222E-03 2.3214783345997E-03 5.6098591682435E-11 + 589 5.8800000000000E+00 2.2932090437262E-03 2.2932285847525E-03 5.3454613760515E-11 + 590 5.8900000000000E+00 2.2653197144149E-03 2.2653388703030E-03 5.0935492801091E-11 + 591 5.9000000000000E+00 2.2377855959746E-03 2.2378043732327E-03 4.8535320344618E-11 + 592 5.9100000000000E+00 2.2106019378254E-03 2.2106203428590E-03 4.6248468155153E-11 + 593 5.9200000000000E+00 2.1837640557537E-03 2.1837820948666E-03 4.4069574981227E-11 + 594 5.9300000000000E+00 2.1572673309583E-03 2.1572850103546E-03 4.1993533718173E-11 + 595 5.9400000000000E+00 2.1311072091099E-03 2.1311245348954E-03 4.0015479323932E-11 + 596 5.9500000000000E+00 2.1052791994252E-03 2.1052961776089E-03 3.8130777489284E-11 + 597 5.9600000000000E+00 2.0797788737534E-03 2.0797955102490E-03 3.6335013540777E-11 + 598 5.9700000000000E+00 2.0546018656759E-03 2.0546181663032E-03 3.4623981991853E-11 + 599 5.9800000000000E+00 2.0297438696194E-03 2.0297598401058E-03 3.2993676630505E-11 + 600 5.9900000000000E+00 2.0052006399817E-03 2.0052162859638E-03 3.1440281154550E-11 + +# +#ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) +#scalar-relativistic version 4.0.1 06/04/2019 +# +#While it is not required under the terms of the GNU GPL, it is +#suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) +#in any publication utilizing these pseudopotentials. +# +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Al 13.00 3 2 4 psp8 +# +# n l f + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 1.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 2 +# +# l, rc, ep, ncon, nbas, qcut + 0 1.92000 -0.28491 4 8 5.00000 + 1 1.94000 -0.09967 4 8 6.50000 + 2 1.94000 0.05000 4 8 7.20000 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.82255 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 2.80000 + 1 2 2.80000 + 2 2 1.50000 +# +# MODEL CORE CHARGE +# icmod, fcfact, rcfact + 3 5.00000 1.30000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -12.00 12.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.0000 0.0100 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + +# *********************************************************************************************** # +# Copyright (c) 2022 Material Physics & Mechanics Group, Georgia Tech # +# Distributed under GNU General Public License 3 (GPL) (https://www.gnu.org/licenses/) # +# Mostafa Faghih Shojaei, John E. Pask, Andrew J. Medford, and Phanish Suryanarayana. # +# "Soft and transferable pseudopotentials from multi-objective optimization." # +# Computer Physics Communications 283 (2023): 108594. (https://doi.org/10.1016/j.cpc.2022.108594) # +# Acknowledgment: U.S. Department of Energy (DOE), Office of Science (SC): DE-SC0019410 # +# *********************************************************************************************** # +# Ecut (1e-3 Ha/atom accuracy): 9 Ha # +# Ecut (1e-4 Ha/atom accuracy): 14 Ha # +# Mesh size (1e-3 Ha/atom accuracy, 12th order FD): 0.51 Bohr # +# Mesh size (1e-4 Ha/atom accuracy, 12th order FD): 0.41 Bohr # +# These are estimates. Actual spacing should always be determined by refining the mesh # +# (or equivalently increasing Ecut) until desired error is achieved. # +# *********************************************************************************************** # + + diff --git a/tests/outputs/Al_socket_volchange.sparc/single-points/sp_image00/SPARC.inpt b/tests/outputs/Al_socket_volchange.sparc/single-points/sp_image00/SPARC.inpt new file mode 100644 index 00000000..9ce9ef40 --- /dev/null +++ b/tests/outputs/Al_socket_volchange.sparc/single-points/sp_image00/SPARC.inpt @@ -0,0 +1,20 @@ +# Input File Generated By SPARC ASE Calculator + +LATVEC: +7.65339080963956 0.00000000000000 0.00000000000000 +0.00000000000000 7.65339080963956 0.00000000000000 +0.00000000000000 0.00000000000000 7.65339080963956 +LATVEC_SCALE: 1.00000000000000 1.00000000000000 1.00000000000000 +BC: P P P +EXCHANGE_CORRELATION: GGA_PBE +FD_GRID: 15 15 15 +KPOINT_GRID: 1 1 1 +PRECOND_KERKER_THRESH: 0.00000000000000 +ELEC_TEMP_TYPE: Fermi-Dirac +ELEC_TEMP: 300.00000000000000 +MIXING_PARAMETER: 1.00000000000000 +TOL_SCF: 0.00100000000000 +RELAX_FLAG: 0 +CALC_STRESS: 1 +PRINT_ATOMS: 1 +PRINT_FORCES: 1 diff --git a/tests/outputs/Al_socket_volchange.sparc/single-points/sp_image00/SPARC.ion b/tests/outputs/Al_socket_volchange.sparc/single-points/sp_image00/SPARC.ion new file mode 100644 index 00000000..759c18a5 --- /dev/null +++ b/tests/outputs/Al_socket_volchange.sparc/single-points/sp_image00/SPARC.ion @@ -0,0 +1,15 @@ +# Ion File Generated by SPARC ASE Calculator +# +# ASE-SORT: +# 0 1 2 3 +# END ASE-SORT + +ATOM_TYPE: Al +N_TYPE_ATOM: 4 +PSEUDO_POT: 13_Al_3_1.9_1.9_pbe_n_v1.0.psp8 +COORD: +0.33335758055190 0.07561875310935 0.18495467389136 +0.42346744237413 4.17961271736997 3.64201665063928 +4.00623609526510 -0.02860236708539 3.80718986872846 +3.90428727645402 3.85391569478794 0.27481786402204 + diff --git a/tests/outputs/Al_socket_volchange.sparc/single-points/sp_image00/SPARC.out b/tests/outputs/Al_socket_volchange.sparc/single-points/sp_image00/SPARC.out new file mode 100644 index 00000000..2913cb6a --- /dev/null +++ b/tests/outputs/Al_socket_volchange.sparc/single-points/sp_image00/SPARC.out @@ -0,0 +1,136 @@ +*************************************************************************** +* SPARC (version Oct 31, 2023) * +* Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * +* Distributed under GNU General Public License 3 (GPL) * +* Start time: Thu Jan 18 08:03:27 2024 * +*************************************************************************** + Input parameters +*************************************************************************** +LATVEC_SCALE: 1 1 1 +LATVEC: +7.653390809639560 0.000000000000000 0.000000000000000 +0.000000000000000 7.653390809639560 0.000000000000000 +0.000000000000000 0.000000000000000 7.653390809639560 +FD_GRID: 15 15 15 +FD_ORDER: 12 +BC: P P P +KPOINT_GRID: 1 1 1 +KPOINT_SHIFT: 0 0 0 +SPIN_TYP: 0 +ELEC_TEMP_TYPE: Fermi-Dirac +SMEARING: 0.000950043469 +EXCHANGE_CORRELATION: GGA_PBE +NSTATES: 12 +CHEB_DEGREE: 17 +CHEFSI_BOUND_FLAG: 0 +CALC_STRESS: 1 +MAXIT_SCF: 100 +MINIT_SCF: 2 +MAXIT_POISSON: 3000 +TOL_SCF: 1.00E-03 +POISSON_SOLVER: AAR +TOL_POISSON: 1.00E-05 +TOL_LANCZOS: 1.00E-02 +TOL_PSEUDOCHARGE: 1.00E-06 +MIXING_VARIABLE: density +MIXING_PRECOND: kerker +TOL_PRECOND: 2.60E-04 +PRECOND_KERKER_KTF: 1 +PRECOND_KERKER_THRESH: 0 +MIXING_PARAMETER: 1 +MIXING_HISTORY: 7 +PULAY_FREQUENCY: 1 +PULAY_RESTART: 0 +REFERENCE_CUTOFF: 0.5 +RHO_TRIGGER: 4 +NUM_CHEFSI: 1 +FIX_RAND: 0 +VERBOSITY: 1 +PRINT_FORCES: 1 +PRINT_ATOMS: 1 +PRINT_EIGEN: 0 +PRINT_DENSITY: 0 +PRINT_ENERGY_DENSITY: 0 +OUTPUT_FILE: SPARC +*************************************************************************** + Cell +*************************************************************************** +Lattice vectors (Bohr): +7.653390809639560 0.000000000000000 0.000000000000000 +0.000000000000000 7.653390809639560 0.000000000000000 +0.000000000000000 0.000000000000000 7.653390809639560 +Volume: 4.4829270488E+02 (Bohr^3) +Density: 2.4074929800E-01 (amu/Bohr^3), 2.6978060734E+00 (g/cc) +*************************************************************************** + Parallelization +*************************************************************************** +NP_SPIN_PARAL: 1 +NP_KPOINT_PARAL: 1 +NP_BAND_PARAL: 2 +NP_DOMAIN_PARAL: 1 1 1 +NP_DOMAIN_PHI_PARAL: 1 1 2 +EIG_SERIAL_MAXNS: 1500 +*************************************************************************** + Initialization +*************************************************************************** +Number of processors : 2 +Mesh spacing : 0.510226 (Bohr) +Number of symmetry adapted k-points: 1 +Output printed to : SPARC.out +Total number of atom types : 1 +Total number of atoms : 4 +Total number of electrons : 12 +Atom type 1 (valence electrons) : Al 3 +Pseudopotential : 13_Al_3_1.9_1.9_pbe_n_v1.0.psp8 +Atomic mass : 26.9815385 +Pseudocharge radii of atom type 1 : 7.14 7.14 7.14 (x, y, z dir) +Number of atoms of type 1 : 4 +Estimated total memory usage : 3.01 MB +Estimated memory per processor : 1.50 MB +=================================================================== + Self Consistent Field (SCF#1) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.2624042360E+00 2.019E-01 0.019 +2 -2.2643305919E+00 2.444E-01 0.007 +3 -2.2606432887E+00 6.854E-02 0.006 +4 -2.2606097868E+00 7.455E-02 0.006 +5 -2.2605338193E+00 5.258E-02 0.006 +6 -2.2604872391E+00 2.541E-02 0.006 +7 -2.2604747912E+00 3.460E-03 0.006 +8 -2.2604770255E+00 8.484E-03 0.006 +9 -2.2604758623E+00 6.046E-03 0.006 +10 -2.2604739746E+00 1.915E-03 0.006 +11 -2.2604743737E+00 5.961E-05 0.006 +Total number of SCF: 11 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.2604743737E+00 (Ha/atom) +Total free energy : -9.0418974950E+00 (Ha) +Band structure energy : 5.3650303495E-01 (Ha) +Exchange correlation energy : -4.3686508563E+00 (Ha) +Self and correction energy : -1.2498732238E+01 (Ha) +-Entropy*kb*T : -3.5815827173E-03 (Ha) +Fermi level : 1.2737181165E-01 (Ha) +RMS force : 1.5302594623E-02 (Ha/Bohr) +Maximum force : 2.0071882326E-02 (Ha/Bohr) +Time for force calculation : 0.013 (sec) +Pressure : 1.1724093796E+01 (GPa) +Maximum stress : 1.3976465331E+01 (GPa) +Time for stress calculation : 0.024 (sec) +*************************************************************************** + Timing info +*************************************************************************** +Total walltime : 0.198 sec +___________________________________________________________________________ + +*************************************************************************** +* Material Physics & Mechanics Group, Georgia Tech * +* PI: Phanish Suryanarayana * +* List of contributors: See the documentation * +* Citation: See README.md or the documentation for details * +* Acknowledgements: U.S. DOE SC (DE-SC0019410), U.S. DOE NNSA (ASC) * +* {Preliminary developments: U.S. NSF (1333500,1663244,1553212)} * +*************************************************************************** + diff --git a/tests/outputs/Al_socket_volchange.sparc/single-points/sp_image00/SPARC.static b/tests/outputs/Al_socket_volchange.sparc/single-points/sp_image00/SPARC.static new file mode 100644 index 00000000..60da4aff --- /dev/null +++ b/tests/outputs/Al_socket_volchange.sparc/single-points/sp_image00/SPARC.static @@ -0,0 +1,18 @@ +*************************************************************************** + Atom positions +*************************************************************************** +Fractional coordinates of Al: + 0.0435568480 0.0098804249 0.0241663700 + 0.0553306963 0.5461125430 0.4758696820 + 0.5234589733 0.9962627850 0.4974513864 + 0.5101382346 0.5035566314 0.0359079878 +Total free energy (Ha): -9.041897494954158E+00 +Atomic forces (Ha/Bohr): + -6.3263660275E-03 4.1224438525E-03 -9.7573141360E-03 + -1.1198940824E-02 -9.4391851505E-03 1.3724648201E-02 + 7.1551844744E-03 6.8108725330E-03 8.1322757442E-03 + 1.0370122377E-02 -1.4941312349E-03 -1.2099609809E-02 +Stress (GPa): + -1.2943266428E+01 -7.3004908329E-01 1.0042725753E+00 + -7.3004908329E-01 -1.3976465331E+01 5.9432478434E-01 + 1.0042725753E+00 5.9432478434E-01 -8.2525496306E+00 diff --git a/tests/outputs/Al_socket_volchange.sparc/single-points/sp_image00/sparc.log b/tests/outputs/Al_socket_volchange.sparc/single-points/sp_image00/sparc.log new file mode 100644 index 00000000..8df4775d --- /dev/null +++ b/tests/outputs/Al_socket_volchange.sparc/single-points/sp_image00/sparc.log @@ -0,0 +1,1432 @@ + +******************************************************************************** +SPARC program started by SPARC-X-API at 2024-01-18T08:03:27.107358 +command: mpirun -n 2 --oversubscribe ../../../../lib/sparc -name SPARC + + +Creating SPARC_INPUT_MPI datatype took 0.013 ms +Initializing ... +Checking input arguments parsed by command line. + +Checking inputs parsed by commandline took 0.460 ms + +Set default values took 0.002 ms +Reading input file SPARC.inpt + +Reading input file took 3.829 ms +Reading ion file SPARC.ion +Number of atom types : 1. +Total number of atoms: 4. + +Time for finding element is 0.001 ms +Element type for atom_type Al is Al +Default atomic mass for Al is 26.981538 +pseudo_dir # 1 = 13_Al_3_1.9_1.9_pbe_n_v1.0.psp8 + +Reading ion file took 3.269 ms +Reading pseudopotential (PSP) file. +Reading pseudopotential: 13_Al_3_1.9_1.9_pbe_n_v1.0.psp8 +Input element type: Al +pspcod = 8, pspxc = 11 + +fchrg = 5.00000000 > 0.0 (icmod != 0) +This pseudopotential contains non-linear core correction. + +fchrg = 5.000000, READING MODEL CORE CHARGE! + +l = 0, r_core read 1.92652, change to rmax where |UdV| < 1E-8, 1.94000. +l = 1, r_core read 1.94971, change to rmax where |UdV| < 1E-8, 1.96000. +l = 2, r_core read 1.94971, change to rmax where |UdV| < 1E-8, 1.96000. + +Reading pseudopotential file took 4.764 ms + +Freeing SPARC_INPUT_MPI datatype took 0.001 ms +Broadcasting Atom info. using MPI_Pack & MPI_Unpack in SPARC took 0.045 ms +XC GGA_PBE decomposition: +ixc: 2 3 0 0, with option 1 1 +isgradient 1, usefock: 0 +spin_typ: 0, SOC_flag: 0, Nspin: 1, Nspinor: 1, Nspinor_eig 1, occfac 2.00 +Nspdentd: 1, Nspdend: 1, Nspden: 1, Nmag: 0 + +Checking existence of (0) out file(s) took 0.695 ms + + +CELL_TYP: 0 + + +Range: + 7.653391 7.653391 7.653391 + +COORD AFTER MAPPING: + 0.333358 0.075619 0.184955 + 0.423467 4.179613 3.642017 + 4.006236 7.624788 3.807190 + 3.904287 3.853916 0.274818 + +Max eigenvalue of -0.5*Lap is 39.8980786142350, time taken: 0.027 ms +h_eff = 0.51, npl = 17 +[k1_red,k2_red,k3_red] = 0.0000 0.0000 0.0000 +After symmetry reduction, Nkpts_sym = 1 +k1[ 0]: 0.0000, k2[ 0]: 0.0000, k3[ 0]: 0.0000, kptwt[ 0]: 1.000 + +rank = 0, Copying data from SPARC_Input into SPARC & set up subcomm took 1.242 ms +Set up communicators. + +--set up spincomm took 0.061 ms + +--set up kptcomm took 0.005 ms + + kpt_topo #0, kptcomm topology dims = {1, 1, 2}, nodes/proc = {15.00,15.00,7.50} + +--set up bandcomm took 0.005 ms +rank = 0, dmcomm dims = {1, 1, 1} +gridsizes = [15, 15, 15], Nstates = 12, dmcomm dims = [1, 1, 1] + +--set up dmcomm took 0.005 ms + +--set up blacscomm took 0.005 ms +rank = 0, size_blacscomm = 2, ScaLAPACK topology Dims = (2, 1) +nproc = 2, size_blacscomm = 2 = dims[0] * dims[1] = (2, 1) +rank = 0, my blacs rank = 0, BLCYC size (3375, 6), actual size (3375, 6) +rank = 0, mb = nb = 12, mbQ = nbQ = 64 +rank = 0, nr_Hp = 12, nc_Hp = 12 +======================================================================== +Poisson domain decomposition:np total = 2, {Nx, Ny, Nz} = {15, 15, 15} +nproc used = 2 = {1, 1, 2}, nodes/proc = {15.00, 15.00, 7.50} + + +--set up dmcomm_phi took 0.011 ms +======Set_D2D_Target: find receivers in each process (c_ndgrid) in send_comm took 0.000 ms +======Set_D2D_Target: Gather and Scatter receivers in send_comm took 0.004 ms + +----------------------------------------------- +Parallelization summary +Total number of processors: 2 +----------------------------------------------- +== Psi domain == +Total number of processors used for Psi domain: 2 +npspin : 1 +# of spin per spincomm : 1 +npkpt : 1 +# of k-points per kptcomm : 1 +npband : 2 +# of bands per bandcomm : 6 +npdomain: 1 +Embeded Cartesian topology dims: (1,1,1) +# of FD-grid points per processor: 3375 = (15,15,15) +----------------------------------------------- +== Phi domain == +Total number of processors used for Phi domain: 2 +Embeded Cartesian topology dims: (1,1,2) +# of FD-grid points per processor: 1800 = (15,15,8) +----------------------------------------------- + +Calculate_SplineDerivRadFun took 0.136 ms +Rbmax_x = 15.102261, Rbmax_y = 15.102261, Rbmax_z = 15.102261 +rlen_ex = 74088, nxp = 42, nyp = 42, nzp = 42 +time spent on qsort: 0.471 ms. +time spent on vectorized spline interp: 0.476 ms. +Z = 3,rb_x = 8.531130,rb_y = 8.531130,rb_z = 8.531130,error = 1.800E-09,Bint = -3.0000000018000 +Z = 3,rb_x = 5.245565,rb_y = 5.245565,rb_z = 5.245565,error = 7.114E-06,Bint = -3.0000071136240 +Z = 3,rb_x = 6.888348,rb_y = 6.888348,rb_z = 6.888348,error = 6.071E-07,Bint = -2.9999993928806 +Z = 3,rb_x = 6.066956,rb_y = 6.066956,rb_z = 6.066956,error = 1.221E-05,Bint = -2.9999877859906 +Z = 3,rb_x = 6.477652,rb_y = 6.477652,rb_z = 6.477652,error = 3.531E-06,Bint = -3.0000035314261 +dx = 0.510226, dy = 0.510226, dz = 0.510226, Ncube_x = 14, Ncube_y = 14, Ncube_z = 14 +ityp = 0, converged in 5 iters, err_cur = 6.07E-07, TOL = 1.00E-06, rb = {6.888348, 6.888348, 6.888348}, after proj to grid rb = {7.143165, 7.143165, 7.143165} +time for finding rb using bisection: 0.256 ms. + +Calculating rb for all atom types took 1.516 ms +---------------------- +Estimated memory usage +Total: 3.01 MB +orbitals : 2.01 MB +global sized vectors : 738.28 kB +subspace matrices : 3.38 kB +others : 279.83 kB +---------------------------------------------- +Estimated memory usage per processor: 1.50 MB +SocketSCFCOUNT is 0 +Start ground-state calculation. + +Computing nearest neighbor distance (4.854 Bohr) takes 0.001 ms + +WARNING: REFERENCE_CUFOFF (0.500000 Bohr) < MESH_SPACING (dx 0.510226 Bohr, dy 0.510226 Bohr, dz 0.510226 Bohr) in SCF#1 +Calculating electron density ... +Finding atoms that influence the local process domain ... + +Finding influencing atoms took 0.005 ms +Calculating pseudocharge density ... +the global sum of int_b = -12.0000005774166, sum_int_rho = 11.6712484094532 +PosCharge = 12.000000577417, NegCharge = -11.671248409453, scal_fac = 1.028167695214 +After scaling, int_rho = 12.0000005774166, PosCharge + NegCharge - NetCharge = 1.776e-15 +--Calculate Vref took 0.350 ms +--Calculate rho_guess took 1.921 ms + + integral of b = -12.0000005774166, + int{b} + Nelectron + NetCharge = -5.774e-07, + Esc = -12.4987322383961, + MPI_Allreduce took 0.015 ms + +Calculating b & b_ref took 4.914 ms +Finding atoms that has nonlocal influence on the local process domain ... +rank = 0, time for nonlocal influencing atoms: 0.018 ms + +Finding nonlocal influencing atoms in psi-domain took 0.022 ms +Calculate nonlocal projectors ... +rank = 0, Time for spherical harmonics: 0.021 ms + +Calculating nonlocal projectors in psi-domain took 0.063 ms +Finding atoms that has nonlocal influence on the local process domain ... +rank = 0, time for nonlocal influencing atoms: 0.008 ms + +Finding nonlocal influencing atoms in kptcomm_topo took 0.010 ms +Calculate nonlocal projectors ... +rank = 0, Time for spherical harmonics: 0.012 ms + +Calculating nonlocal projectors in kptcomm_topo took 0.046 ms +Initializing Kohn-Sham orbitals ... +Finished setting random orbitals. Time taken: 0.223 ms +Initializing electron density ... +Start SCF calculation ... +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000057741660, int_rho = 12.00000057741660, int_b + int_rho = -1.776e-15, checking this took 0.004 ms +2-norm of RHS = 35.7073096594562, which took 0.003 ms + +iter_count = 60, r_2norm = 3.048e-04, tol*||rhs|| = 3.571e-04 + +Anderson update took 1.015 ms, out of which F'*F took 0.213 ms; b-Ax took 1.364 ms, out of which Lap took 1.330 ms +Solving Poisson took 2.823 ms +rank = 0, XC calculation took 0.237 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.014 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.010 ms +rank = 0, Veff calculation and Bcast (non-blocking) took 0.084 ms +------------- +SCF iter 1 +------------- + +Time for setting up initial guess for Lanczos: 0.019 ms + +Start Lanczos algorithm ... +Wait for veff to be bcasted took 0.000 ms +rank = 0, One H*x took 0.062 ms + Lanczos iter 13, eigmin = -0.222644645, eigmax = 39.635187111, err_eigmin = 4.038e-04, err_eigmax = 8.697e-03, taking 0.671 ms. +rank = 0, Lanczos took 0.680 ms, eigmin = -0.222644645193, eigmax = 40.031538981864 + + Chebfilt 1, in Chebyshev filtering, lambda_cutoff = 19.854447, lowerbound = -0.322645, upperbound = 40.031539 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 2.980 ms +rank = 0, Distribute orbital to block cyclic format took 0.137 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.168 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.318 ms +rank = 0, finding HY took 0.188 ms +rank = 0, distributing HY into block cyclic form took 0.077 ms +rank = 0, finding Y'*HY took 0.024 ms +Rank 0, Project_Hamiltonian used 0.627 ms +Total time for projection: 0.628 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.219 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.054 ms +rank = 0, Solve_Generalized_EigenProblem used 0.284 ms + first calculated eigval = 0.527452379903323 + last calculated eigval = 1.534705515720846 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = 0.52745237990332 +lambda[ 2] = 0.70830001453956 +lambda[ 3] = 0.77694641838991 +lambda[ 4] = 0.78859629729301 +lambda[ 5] = 0.95618519813524 +lambda[ 6] = 1.01912076779242 +lambda[ 7] = 1.09273492976853 +lambda[ 8] = 1.17279580020228 +lambda[ 9] = 1.27853005709561 +lambda[ 10] = 1.46483882867368 +lambda[ 11] = 1.46916406301830 +lambda[ 12] = 1.53470551572085 +==subpsace eigenproblem: bcast eigvals took 0.001 ms +Total time for solving subspace eigenvalue problem: 0.287 ms +rank = 0, subspace rotation using ScaLAPACK took 0.024 ms +rank = 0, Distributing orbital back into band + domain format took 0.034 ms +rank = 0, Subspace_Rotation used 0.069 ms + +Total time for subspace rotation: 0.070 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.066 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 1.078429318942 calculate fermi energy took 0.070 ms + + Chebfilt 2, in Chebyshev filtering, lambda_cutoff = 1.634706, lowerbound = -0.322645, upperbound = 40.031539 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 3.024 ms +rank = 0, Distribute orbital to block cyclic format took 0.041 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.026 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.081 ms +rank = 0, finding HY took 0.177 ms +rank = 0, distributing HY into block cyclic form took 0.070 ms +rank = 0, finding Y'*HY took 0.025 ms +Rank 0, Project_Hamiltonian used 0.378 ms +Total time for projection: 0.379 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.024 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.060 ms +rank = 0, Solve_Generalized_EigenProblem used 0.092 ms + first calculated eigval = -0.153849016356243 + last calculated eigval = 0.611316092820455 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.15384901635624 +lambda[ 2] = 0.08994013372253 +lambda[ 3] = 0.09397968920009 +lambda[ 4] = 0.14212918504585 +lambda[ 5] = 0.21465842533560 +lambda[ 6] = 0.26560592095796 +lambda[ 7] = 0.30018794465670 +lambda[ 8] = 0.39444031606810 +lambda[ 9] = 0.41460017302957 +lambda[ 10] = 0.43798388544670 +lambda[ 11] = 0.49881593271654 +lambda[ 12] = 0.61131609282046 +==subpsace eigenproblem: bcast eigvals took 0.001 ms +Total time for solving subspace eigenvalue problem: 0.094 ms +rank = 0, subspace rotation using ScaLAPACK took 0.021 ms +rank = 0, Distributing orbital back into band + domain format took 0.033 ms +rank = 0, Subspace_Rotation used 0.067 ms + +Total time for subspace rotation: 0.068 ms +collect_all_lambda took: 0.000 ms +Calculate Efermi locally took: 0.003 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.285884100245 calculate fermi energy took 0.005 ms + + Chebfilt 3, in Chebyshev filtering, lambda_cutoff = 0.711316, lowerbound = -0.322645, upperbound = 40.031539 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 3.019 ms +rank = 0, Distribute orbital to block cyclic format took 0.035 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.025 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.065 ms +rank = 0, finding HY took 0.178 ms +rank = 0, distributing HY into block cyclic form took 0.068 ms +rank = 0, finding Y'*HY took 0.025 ms +Rank 0, Project_Hamiltonian used 0.350 ms +Total time for projection: 0.351 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.020 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.045 ms +rank = 0, Solve_Generalized_EigenProblem used 0.098 ms + first calculated eigval = -0.223021045267167 + last calculated eigval = 0.421024432468720 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22302104526717 +lambda[ 2] = 0.07647870532943 +lambda[ 3] = 0.07885526263046 +lambda[ 4] = 0.09933306239480 +lambda[ 5] = 0.12533809162512 +lambda[ 6] = 0.13409648422152 +lambda[ 7] = 0.15542178220995 +lambda[ 8] = 0.37912109596488 +lambda[ 9] = 0.38531548563850 +lambda[ 10] = 0.39271954225033 +lambda[ 11] = 0.39857031532225 +lambda[ 12] = 0.42102443246872 +==subpsace eigenproblem: bcast eigvals took 0.001 ms +Total time for solving subspace eigenvalue problem: 0.100 ms +rank = 0, subspace rotation using ScaLAPACK took 0.023 ms +rank = 0, Distributing orbital back into band + domain format took 0.033 ms +rank = 0, Subspace_Rotation used 0.068 ms + +Total time for subspace rotation: 0.069 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.003 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.144769445892 calculate fermi energy took 0.005 ms + + Chebfilt 4, in Chebyshev filtering, lambda_cutoff = 0.521024, lowerbound = -0.322645, upperbound = 40.031539 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 3.075 ms +rank = 0, Distribute orbital to block cyclic format took 0.031 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.024 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.062 ms +rank = 0, finding HY took 0.182 ms +rank = 0, distributing HY into block cyclic form took 0.030 ms +rank = 0, finding Y'*HY took 0.024 ms +Rank 0, Project_Hamiltonian used 0.311 ms +Total time for projection: 0.313 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.024 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.060 ms +rank = 0, Solve_Generalized_EigenProblem used 0.091 ms + first calculated eigval = -0.224162077988116 + last calculated eigval = 0.401258625140385 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22416207798812 +lambda[ 2] = 0.07451049948355 +lambda[ 3] = 0.07814228705236 +lambda[ 4] = 0.08310351896450 +lambda[ 5] = 0.12382057005342 +lambda[ 6] = 0.12669894819011 +lambda[ 7] = 0.13011571367812 +lambda[ 8] = 0.37503726076950 +lambda[ 9] = 0.37962319290664 +lambda[ 10] = 0.38544599465850 +lambda[ 11] = 0.39194277405287 +lambda[ 12] = 0.40125862514038 +==subpsace eigenproblem: bcast eigvals took 0.001 ms +Total time for solving subspace eigenvalue problem: 0.098 ms +rank = 0, subspace rotation using ScaLAPACK took 0.024 ms +rank = 0, Distributing orbital back into band + domain format took 0.031 ms +rank = 0, Subspace_Rotation used 0.080 ms + +Total time for subspace rotation: 0.083 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.128437318811 calculate fermi energy took 0.005 ms +rank = 0, --- Calculate rho: sum over local bands took 0.006 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.013 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.005 ms +rank = 0, Calculating density and magnetization took 15.673 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.007 ms +rank = 0, Transfering density and magnetization took 0.008 ms +Etot = -9.049616943849 +Eband = 0.525269278327 +E1 = 2.878157728275 +E2 = -0.086251145087 +E3 = -4.369443240660 +Exc = -4.408367173176 +Esc = -12.498732238396 +Entropy = -0.001638924625 +dE = 0.000e+00, dEband = 1.313e-01 +rank = 0, Calculating/Estimating energy took 0.044 ms, Etot = -9.049616944, dEtot = 2.262e+00, dEband = 1.313e-01 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.9133205790785, which took 0.003 ms + +iter_count = 30, r_2norm = 2.354e-04, tol*||rhs|| = 2.378e-04 + +Anderson update took 0.228 ms, out of which F'*F took 0.130 ms; b-Ax took 0.739 ms, out of which Lap took 0.723 ms +rank = 0, Mixing (+ precond) took 1.225 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000057741660, int_rho = 12.00000057741660, int_b + int_rho = -1.776e-15, checking this took 0.002 ms +2-norm of RHS = 37.1107641172190, which took 0.003 ms + +iter_count = 42, r_2norm = 2.083e-04, tol*||rhs|| = 3.711e-04 + +Anderson update took 0.285 ms, out of which F'*F took 0.136 ms; b-Ax took 0.917 ms, out of which Lap took 0.896 ms +Solving Poisson took 1.378 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.006 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.004 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.023 ms + +This SCF took 18.565 ms, scf error = 2.019e-01 +------------- +SCF iter 2 +------------- + + Chebfilt 5, in Chebyshev filtering, lambda_cutoff = 0.501259, lowerbound = -0.224162, upperbound = 40.031539 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 3.120 ms +rank = 0, Distribute orbital to block cyclic format took 0.041 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.025 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.075 ms +rank = 0, finding HY took 0.172 ms +rank = 0, distributing HY into block cyclic form took 0.051 ms +rank = 0, finding Y'*HY took 0.025 ms +Rank 0, Project_Hamiltonian used 0.344 ms +Total time for projection: 0.345 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.022 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.068 ms +rank = 0, Solve_Generalized_EigenProblem used 0.104 ms + first calculated eigval = -0.221365527501447 + last calculated eigval = 0.396800706478431 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22136552750145 +lambda[ 2] = 0.07846677932877 +lambda[ 3] = 0.07947522242866 +lambda[ 4] = 0.08218083574175 +lambda[ 5] = 0.12071326265083 +lambda[ 6] = 0.12771285398318 +lambda[ 7] = 0.13447257098302 +lambda[ 8] = 0.37489065852454 +lambda[ 9] = 0.37934231175416 +lambda[ 10] = 0.38399603346171 +lambda[ 11] = 0.39568358517351 +lambda[ 12] = 0.39680070647843 +==subpsace eigenproblem: bcast eigvals took 0.001 ms +Total time for solving subspace eigenvalue problem: 0.106 ms +rank = 0, subspace rotation using ScaLAPACK took 0.021 ms +rank = 0, Distributing orbital back into band + domain format took 0.031 ms +rank = 0, Subspace_Rotation used 0.063 ms + +Total time for subspace rotation: 0.064 ms +collect_all_lambda took: 0.000 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.131093034705 calculate fermi energy took 0.041 ms +rank = 0, --- Calculate rho: sum over local bands took 0.006 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.014 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.005 ms +rank = 0, Calculating density and magnetization took 3.745 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.005 ms +rank = 0, Transfering density and magnetization took 0.011 ms +Etot = -9.057322367577 +Eband = 0.534742027166 +E1 = 2.978690433001 +E2 = 0.045902370497 +E3 = -4.360147133435 +Exc = -4.385785401320 +Esc = -12.498732238396 +Entropy = -0.000481950965 +dE = 0.000e+00, dEband = 2.368e-03 +rank = 0, Calculating/Estimating energy took 0.072 ms, Etot = -9.057322368, dEtot = 1.926e-03, dEband = 2.368e-03 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.5270009320290, which took 0.003 ms + +iter_count = 36, r_2norm = 4.602e-05, tol*||rhs|| = 1.372e-04 + +Anderson update took 0.215 ms, out of which F'*F took 0.111 ms; b-Ax took 0.893 ms, out of which Lap took 0.873 ms +rank = 0, Mixing (+ precond) took 1.378 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000057741660, int_rho = 12.00000057741660, int_b + int_rho = 0.000e+00, checking this took 0.002 ms +2-norm of RHS = 37.2411588459899, which took 0.003 ms + +iter_count = 42, r_2norm = 8.535e-05, tol*||rhs|| = 3.724e-04 + +Anderson update took 0.276 ms, out of which F'*F took 0.204 ms; b-Ax took 0.884 ms, out of which Lap took 0.864 ms +Solving Poisson took 1.385 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.006 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.003 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.020 ms + +This SCF took 6.853 ms, scf error = 2.444e-01 +------------- +SCF iter 3 +------------- + + Chebfilt 6, in Chebyshev filtering, lambda_cutoff = 0.496801, lowerbound = -0.221366, upperbound = 40.031539 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 2.918 ms +rank = 0, Distribute orbital to block cyclic format took 0.043 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.025 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.090 ms +rank = 0, finding HY took 0.176 ms +rank = 0, distributing HY into block cyclic form took 0.070 ms +rank = 0, finding Y'*HY took 0.023 ms +Rank 0, Project_Hamiltonian used 0.382 ms +Total time for projection: 0.383 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.020 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.036 ms +rank = 0, Solve_Generalized_EigenProblem used 0.070 ms + first calculated eigval = -0.221858491819563 + last calculated eigval = 0.396836806654842 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22185849181956 +lambda[ 2] = 0.07740081100119 +lambda[ 3] = 0.07904749511377 +lambda[ 4] = 0.08199616444954 +lambda[ 5] = 0.12623213603028 +lambda[ 6] = 0.12751389095296 +lambda[ 7] = 0.12778215927340 +lambda[ 8] = 0.37365000095571 +lambda[ 9] = 0.37753156724151 +lambda[ 10] = 0.38255938510598 +lambda[ 11] = 0.39108750656281 +lambda[ 12] = 0.39683680665484 +==subpsace eigenproblem: bcast eigvals took 0.001 ms +Total time for solving subspace eigenvalue problem: 0.072 ms +rank = 0, subspace rotation using ScaLAPACK took 0.053 ms +rank = 0, Distributing orbital back into band + domain format took 0.029 ms +rank = 0, Subspace_Rotation used 0.089 ms + +Total time for subspace rotation: 0.090 ms +collect_all_lambda took: 0.000 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.127925045925 calculate fermi energy took 0.005 ms +rank = 0, --- Calculate rho: sum over local bands took 0.005 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.007 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.004 ms +rank = 0, Calculating density and magnetization took 3.531 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.005 ms +rank = 0, Transfering density and magnetization took 0.006 ms +Etot = -9.042573154900 +Eband = 0.541321801610 +E1 = 2.995948493216 +E2 = 0.052542025634 +E3 = -4.352211458881 +Exc = -4.377412028419 +Esc = -12.498732238396 +Entropy = -0.003368616158 +dE = 0.000e+00, dEband = 1.645e-03 +rank = 0, Calculating/Estimating energy took 0.025 ms, Etot = -9.042573155, dEtot = 3.687e-03, dEband = 1.645e-03 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.2142999536897, which took 0.003 ms + +iter_count = 36, r_2norm = 2.298e-05, tol*||rhs|| = 5.579e-05 + +Anderson update took 0.230 ms, out of which F'*F took 0.135 ms; b-Ax took 0.837 ms, out of which Lap took 0.795 ms +rank = 0, Mixing (+ precond) took 1.337 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000057741660, int_rho = 12.00000057741660, int_b + int_rho = -1.776e-15, checking this took 0.002 ms +2-norm of RHS = 37.4069882977239, which took 0.003 ms + +iter_count = 36, r_2norm = 1.871e-04, tol*||rhs|| = 3.741e-04 + +Anderson update took 0.221 ms, out of which F'*F took 0.137 ms; b-Ax took 0.743 ms, out of which Lap took 0.726 ms +Solving Poisson took 1.112 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.006 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.004 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.046 ms + +This SCF took 6.333 ms, scf error = 6.854e-02 +------------- +SCF iter 4 +------------- + + Chebfilt 7, in Chebyshev filtering, lambda_cutoff = 0.496837, lowerbound = -0.221858, upperbound = 40.031539 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 2.874 ms +rank = 0, Distribute orbital to block cyclic format took 0.042 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.025 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.081 ms +rank = 0, finding HY took 0.191 ms +rank = 0, distributing HY into block cyclic form took 0.036 ms +rank = 0, finding Y'*HY took 0.058 ms +Rank 0, Project_Hamiltonian used 0.415 ms +Total time for projection: 0.418 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.025 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.038 ms +rank = 0, Solve_Generalized_EigenProblem used 0.076 ms + first calculated eigval = -0.222209767500700 + last calculated eigval = 0.396605607877136 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22220976750070 +lambda[ 2] = 0.07689989180268 +lambda[ 3] = 0.07900920261843 +lambda[ 4] = 0.08172674452670 +lambda[ 5] = 0.12580881645405 +lambda[ 6] = 0.12683225871382 +lambda[ 7] = 0.12791986142868 +lambda[ 8] = 0.37314936628385 +lambda[ 9] = 0.37713848156044 +lambda[ 10] = 0.38150007253708 +lambda[ 11] = 0.39135392165070 +lambda[ 12] = 0.39660560787714 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.079 ms +rank = 0, subspace rotation using ScaLAPACK took 0.024 ms +rank = 0, Distributing orbital back into band + domain format took 0.030 ms +rank = 0, Subspace_Rotation used 0.069 ms + +Total time for subspace rotation: 0.070 ms +collect_all_lambda took: 0.000 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.127639218491 calculate fermi energy took 0.005 ms +rank = 0, --- Calculate rho: sum over local bands took 0.005 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.008 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.005 ms +rank = 0, Calculating density and magnetization took 3.612 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.005 ms +rank = 0, Transfering density and magnetization took 0.006 ms +Etot = -9.042439147137 +Eband = 0.537322691785 +E1 = 3.012596129256 +E2 = 0.066864353888 +E3 = -4.348662821690 +Exc = -4.372243970647 +Esc = -12.498732238396 +Entropy = -0.003180226938 +dE = 0.000e+00, dEband = 9.998e-04 +rank = 0, Calculating/Estimating energy took 0.024 ms, Etot = -9.042439147, dEtot = 3.350e-05, dEband = 9.998e-04 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.1598309667800, which took 0.003 ms + +iter_count = 36, r_2norm = 1.070e-05, tol*||rhs|| = 4.161e-05 + +Anderson update took 0.220 ms, out of which F'*F took 0.110 ms; b-Ax took 0.814 ms, out of which Lap took 0.792 ms +rank = 0, Mixing (+ precond) took 1.340 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000057741660, int_rho = 12.00000057741660, int_b + int_rho = 1.776e-15, checking this took 0.002 ms +2-norm of RHS = 37.4506245890818, which took 0.003 ms + +iter_count = 36, r_2norm = 9.969e-05, tol*||rhs|| = 3.745e-04 + +Anderson update took 0.230 ms, out of which F'*F took 0.110 ms; b-Ax took 0.679 ms, out of which Lap took 0.662 ms +Solving Poisson took 1.075 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.013 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.003 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.033 ms + +This SCF took 6.412 ms, scf error = 7.455e-02 +------------- +SCF iter 5 +------------- + + Chebfilt 8, in Chebyshev filtering, lambda_cutoff = 0.496606, lowerbound = -0.222210, upperbound = 40.031539 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 2.832 ms +rank = 0, Distribute orbital to block cyclic format took 0.044 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.029 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.099 ms +rank = 0, finding HY took 0.203 ms +rank = 0, distributing HY into block cyclic form took 0.040 ms +rank = 0, finding Y'*HY took 0.023 ms +Rank 0, Project_Hamiltonian used 0.376 ms +Total time for projection: 0.377 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.020 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.088 ms +rank = 0, Solve_Generalized_EigenProblem used 0.117 ms + first calculated eigval = -0.222261273664604 + last calculated eigval = 0.396337091758930 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22226127366460 +lambda[ 2] = 0.07682732202908 +lambda[ 3] = 0.07899399838102 +lambda[ 4] = 0.08168916160234 +lambda[ 5] = 0.12623674015733 +lambda[ 6] = 0.12671881556289 +lambda[ 7] = 0.12744591084108 +lambda[ 8] = 0.37234259631946 +lambda[ 9] = 0.37682937018958 +lambda[ 10] = 0.38068242867117 +lambda[ 11] = 0.39115512229321 +lambda[ 12] = 0.39633709175893 +==subpsace eigenproblem: bcast eigvals took 0.001 ms +Total time for solving subspace eigenvalue problem: 0.120 ms +rank = 0, subspace rotation using ScaLAPACK took 0.022 ms +rank = 0, Distributing orbital back into band + domain format took 0.032 ms +rank = 0, Subspace_Rotation used 0.084 ms + +Total time for subspace rotation: 0.085 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.127500402564 calculate fermi energy took 0.006 ms +rank = 0, --- Calculate rho: sum over local bands took 0.005 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.008 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.002 ms +rank = 0, Calculating density and magnetization took 3.479 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.051 ms +rank = 0, Transfering density and magnetization took 0.089 ms +Etot = -9.042135277151 +Eband = 0.537359186516 +E1 = 3.016571677588 +E2 = 0.070786791091 +E3 = -4.348089087947 +Exc = -4.371176609354 +Esc = -12.498732238396 +Entropy = -0.003459590360 +dE = 0.000e+00, dEband = 9.124e-06 +rank = 0, Calculating/Estimating energy took 0.022 ms, Etot = -9.042135277, dEtot = 7.597e-05, dEband = 9.124e-06 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0330809262053, which took 0.024 ms + +iter_count = 36, r_2norm = 4.649e-06, tol*||rhs|| = 8.612e-06 + +Anderson update took 0.223 ms, out of which F'*F took 0.135 ms; b-Ax took 0.742 ms, out of which Lap took 0.721 ms +rank = 0, Mixing (+ precond) took 1.215 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000057741660, int_rho = 12.00000057741660, int_b + int_rho = -3.553e-15, checking this took 0.002 ms +2-norm of RHS = 37.5409453512153, which took 0.003 ms + +iter_count = 36, r_2norm = 7.631e-05, tol*||rhs|| = 3.754e-04 + +Anderson update took 0.202 ms, out of which F'*F took 0.113 ms; b-Ax took 0.775 ms, out of which Lap took 0.736 ms +Solving Poisson took 1.132 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.006 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.003 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.019 ms + +This SCF took 6.167 ms, scf error = 5.258e-02 +------------- +SCF iter 6 +------------- + + Chebfilt 9, in Chebyshev filtering, lambda_cutoff = 0.496337, lowerbound = -0.222261, upperbound = 40.031539 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 2.959 ms +rank = 0, Distribute orbital to block cyclic format took 0.045 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.028 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.088 ms +rank = 0, finding HY took 0.173 ms +rank = 0, distributing HY into block cyclic form took 0.065 ms +rank = 0, finding Y'*HY took 0.025 ms +Rank 0, Project_Hamiltonian used 0.368 ms +Total time for projection: 0.369 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.021 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.062 ms +rank = 0, Solve_Generalized_EigenProblem used 0.090 ms + first calculated eigval = -0.222388247435974 + last calculated eigval = 0.396201969898242 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22238824743597 +lambda[ 2] = 0.07658981228758 +lambda[ 3] = 0.07901117628103 +lambda[ 4] = 0.08157783464517 +lambda[ 5] = 0.12624632107270 +lambda[ 6] = 0.12646229747098 +lambda[ 7] = 0.12735749764638 +lambda[ 8] = 0.37207401559703 +lambda[ 9] = 0.37634804073608 +lambda[ 10] = 0.38000800995965 +lambda[ 11] = 0.39087566539086 +lambda[ 12] = 0.39620196989824 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.092 ms +rank = 0, subspace rotation using ScaLAPACK took 0.020 ms +rank = 0, Distributing orbital back into band + domain format took 0.029 ms +rank = 0, Subspace_Rotation used 0.061 ms + +Total time for subspace rotation: 0.062 ms +collect_all_lambda took: 0.000 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.127383687340 calculate fermi energy took 0.005 ms +rank = 0, --- Calculate rho: sum over local bands took 0.005 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.011 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.002 ms +rank = 0, Calculating density and magnetization took 3.578 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.005 ms +rank = 0, Transfering density and magnetization took 0.010 ms +Etot = -9.041948956509 +Eband = 0.536006203751 +E1 = 3.025081239537 +E2 = 0.078766941605 +E3 = -4.346684254176 +Exc = -4.368758010549 +Esc = -12.498732238396 +Entropy = -0.003463463424 +dE = 0.000e+00, dEband = 3.382e-04 +rank = 0, Calculating/Estimating energy took 0.024 ms, Etot = -9.041948957, dEtot = 4.658e-05, dEband = 3.382e-04 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0243987067521, which took 0.003 ms + +iter_count = 36, r_2norm = 1.868e-06, tol*||rhs|| = 6.352e-06 + +Anderson update took 0.216 ms, out of which F'*F took 0.127 ms; b-Ax took 0.750 ms, out of which Lap took 0.730 ms +rank = 0, Mixing (+ precond) took 1.213 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000057741660, int_rho = 12.00000057741660, int_b + int_rho = -1.776e-15, checking this took 0.002 ms +2-norm of RHS = 37.5424186499050, which took 0.003 ms + +iter_count = 30, r_2norm = 9.088e-05, tol*||rhs|| = 3.754e-04 + +Anderson update took 0.180 ms, out of which F'*F took 0.134 ms; b-Ax took 0.668 ms, out of which Lap took 0.653 ms +Solving Poisson took 1.034 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.006 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.037 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.108 ms + +This SCF took 6.227 ms, scf error = 2.541e-02 +------------- +SCF iter 7 +------------- + + Chebfilt 10, in Chebyshev filtering, lambda_cutoff = 0.496202, lowerbound = -0.222388, upperbound = 40.031539 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 3.053 ms +rank = 0, Distribute orbital to block cyclic format took 0.042 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.025 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.079 ms +rank = 0, finding HY took 0.171 ms +rank = 0, distributing HY into block cyclic form took 0.064 ms +rank = 0, finding Y'*HY took 0.027 ms +Rank 0, Project_Hamiltonian used 0.369 ms +Total time for projection: 0.370 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.021 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.043 ms +rank = 0, Solve_Generalized_EigenProblem used 0.076 ms + first calculated eigval = -0.222362020875021 + last calculated eigval = 0.396133006271462 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22236202087502 +lambda[ 2] = 0.07663294893252 +lambda[ 3] = 0.07901498480761 +lambda[ 4] = 0.08159604712446 +lambda[ 5] = 0.12652416351832 +lambda[ 6] = 0.12654721017028 +lambda[ 7] = 0.12703861779614 +lambda[ 8] = 0.37180721225929 +lambda[ 9] = 0.37614683923605 +lambda[ 10] = 0.37966899844202 +lambda[ 11] = 0.39091190111866 +lambda[ 12] = 0.39613300627146 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.078 ms +rank = 0, subspace rotation using ScaLAPACK took 0.042 ms +rank = 0, Distributing orbital back into band + domain format took 0.029 ms +rank = 0, Subspace_Rotation used 0.079 ms + +Total time for subspace rotation: 0.080 ms +collect_all_lambda took: 0.000 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.127371146313 calculate fermi energy took 0.005 ms +rank = 0, --- Calculate rho: sum over local bands took 0.005 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.008 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.005 ms +rank = 0, Calculating density and magnetization took 3.647 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.005 ms +rank = 0, Transfering density and magnetization took 0.010 ms +Etot = -9.041899164912 +Eband = 0.536496684227 +E1 = 3.024971025618 +E2 = 0.079016118462 +E3 = -4.346824163011 +Exc = -4.368854912738 +Esc = -12.498732238396 +Entropy = -0.003587768172 +dE = 0.000e+00, dEband = 1.226e-04 +rank = 0, Calculating/Estimating energy took 0.024 ms, Etot = -9.041899165, dEtot = 1.245e-05, dEband = 1.226e-04 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0116509303731, which took 0.003 ms + +iter_count = 36, r_2norm = 1.140e-06, tol*||rhs|| = 3.033e-06 + +Anderson update took 0.328 ms, out of which F'*F took 0.113 ms; b-Ax took 0.840 ms, out of which Lap took 0.820 ms +rank = 0, Mixing (+ precond) took 1.431 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000057741660, int_rho = 12.00000057741660, int_b + int_rho = -1.776e-15, checking this took 0.002 ms +2-norm of RHS = 37.5486893553425, which took 0.003 ms + +iter_count = 24, r_2norm = 2.293e-04, tol*||rhs|| = 3.755e-04 + +Anderson update took 0.182 ms, out of which F'*F took 0.073 ms; b-Ax took 0.460 ms, out of which Lap took 0.448 ms +Solving Poisson took 0.824 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.009 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.006 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.107 ms + +This SCF took 6.378 ms, scf error = 3.460e-03 +------------- +SCF iter 8 +------------- + + Chebfilt 11, in Chebyshev filtering, lambda_cutoff = 0.496133, lowerbound = -0.222362, upperbound = 40.031539 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 3.031 ms +rank = 0, Distribute orbital to block cyclic format took 0.047 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.025 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.084 ms +rank = 0, finding HY took 0.194 ms +rank = 0, distributing HY into block cyclic form took 0.044 ms +rank = 0, finding Y'*HY took 0.025 ms +Rank 0, Project_Hamiltonian used 0.363 ms +Total time for projection: 0.364 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.023 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.044 ms +rank = 0, Solve_Generalized_EigenProblem used 0.104 ms + first calculated eigval = -0.222363504960976 + last calculated eigval = 0.395944091905968 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22236350496098 +lambda[ 2] = 0.07663435296760 +lambda[ 3] = 0.07901042362010 +lambda[ 4] = 0.08158864488690 +lambda[ 5] = 0.12636029218602 +lambda[ 6] = 0.12663296435453 +lambda[ 7] = 0.12710715378382 +lambda[ 8] = 0.37156500536979 +lambda[ 9] = 0.37593992171540 +lambda[ 10] = 0.37936423625740 +lambda[ 11] = 0.39079751035265 +lambda[ 12] = 0.39594409190597 +==subpsace eigenproblem: bcast eigvals took 0.001 ms +Total time for solving subspace eigenvalue problem: 0.106 ms +rank = 0, subspace rotation using ScaLAPACK took 0.024 ms +rank = 0, Distributing orbital back into band + domain format took 0.051 ms +rank = 0, Subspace_Rotation used 0.086 ms + +Total time for subspace rotation: 0.087 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.127374773534 calculate fermi energy took 0.005 ms +rank = 0, --- Calculate rho: sum over local bands took 0.005 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.010 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.002 ms +rank = 0, Calculating density and magnetization took 3.666 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.005 ms +rank = 0, Transfering density and magnetization took 0.006 ms +Etot = -9.041908102053 +Eband = 0.536406466393 +E1 = 3.025490221855 +E2 = 0.079566415863 +E3 = -4.346736318895 +Exc = -4.368681049954 +Esc = -12.498732238396 +Entropy = -0.003561404984 +dE = 0.000e+00, dEband = 2.255e-05 +rank = 0, Calculating/Estimating energy took 0.025 ms, Etot = -9.041908102, dEtot = 2.234e-06, dEband = 2.255e-05 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0051635354670, which took 0.003 ms + +iter_count = 36, r_2norm = 4.186e-07, tol*||rhs|| = 1.344e-06 + +Anderson update took 0.205 ms, out of which F'*F took 0.116 ms; b-Ax took 0.782 ms, out of which Lap took 0.737 ms +rank = 0, Mixing (+ precond) took 1.292 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000057741660, int_rho = 12.00000057741660, int_b + int_rho = -5.329e-15, checking this took 0.004 ms +2-norm of RHS = 37.5510965578189, which took 0.003 ms + +iter_count = 24, r_2norm = 1.611e-04, tol*||rhs|| = 3.755e-04 + +Anderson update took 0.194 ms, out of which F'*F took 0.139 ms; b-Ax took 0.586 ms, out of which Lap took 0.574 ms +Solving Poisson took 0.899 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.006 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.004 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.043 ms + +This SCF took 6.186 ms, scf error = 8.484e-03 +------------- +SCF iter 9 +------------- + + Chebfilt 12, in Chebyshev filtering, lambda_cutoff = 0.495944, lowerbound = -0.222364, upperbound = 40.031539 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 3.041 ms +rank = 0, Distribute orbital to block cyclic format took 0.042 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.025 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.081 ms +rank = 0, finding HY took 0.189 ms +rank = 0, distributing HY into block cyclic form took 0.040 ms +rank = 0, finding Y'*HY took 0.024 ms +Rank 0, Project_Hamiltonian used 0.384 ms +Total time for projection: 0.385 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.021 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.060 ms +rank = 0, Solve_Generalized_EigenProblem used 0.093 ms + first calculated eigval = -0.222363169580717 + last calculated eigval = 0.395916871205384 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22236316958072 +lambda[ 2] = 0.07663797500810 +lambda[ 3] = 0.07900670836280 +lambda[ 4] = 0.08158777219630 +lambda[ 5] = 0.12642788710984 +lambda[ 6] = 0.12654287495302 +lambda[ 7] = 0.12712663047988 +lambda[ 8] = 0.37139703064120 +lambda[ 9] = 0.37578026060688 +lambda[ 10] = 0.37910472821458 +lambda[ 11] = 0.39071374836767 +lambda[ 12] = 0.39591687120538 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.095 ms +rank = 0, subspace rotation using ScaLAPACK took 0.021 ms +rank = 0, Distributing orbital back into band + domain format took 0.027 ms +rank = 0, Subspace_Rotation used 0.055 ms + +Total time for subspace rotation: 0.056 ms +collect_all_lambda took: 0.000 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.127372944994 calculate fermi energy took 0.004 ms +rank = 0, --- Calculate rho: sum over local bands took 0.004 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.008 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.002 ms +rank = 0, Calculating density and magnetization took 3.627 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.005 ms +rank = 0, Transfering density and magnetization took 0.010 ms +Etot = -9.041903449088 +Eband = 0.536401265332 +E1 = 3.025680842942 +E2 = 0.079781773239 +E3 = -4.346712335685 +Exc = -4.368622807269 +Esc = -12.498732238396 +Entropy = -0.003561074143 +dE = 0.000e+00, dEband = 1.300e-06 +rank = 0, Calculating/Estimating energy took 0.025 ms, Etot = -9.041903449, dEtot = 1.163e-06, dEband = 1.300e-06 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0011154869757, which took 0.003 ms + +iter_count = 36, r_2norm = 1.414e-07, tol*||rhs|| = 2.904e-07 + +Anderson update took 0.232 ms, out of which F'*F took 0.168 ms; b-Ax took 0.779 ms, out of which Lap took 0.760 ms +rank = 0, Mixing (+ precond) took 1.293 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000057741660, int_rho = 12.00000057741660, int_b + int_rho = 1.776e-15, checking this took 0.004 ms +2-norm of RHS = 37.5508796213566, which took 0.003 ms + +iter_count = 24, r_2norm = 1.368e-04, tol*||rhs|| = 3.755e-04 + +Anderson update took 0.142 ms, out of which F'*F took 0.197 ms; b-Ax took 0.601 ms, out of which Lap took 0.589 ms +Solving Poisson took 0.860 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.005 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.004 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.022 ms + +This SCF took 6.123 ms, scf error = 6.046e-03 +------------- +SCF iter 10 +------------- + + Chebfilt 13, in Chebyshev filtering, lambda_cutoff = 0.495917, lowerbound = -0.222363, upperbound = 40.031539 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 2.936 ms +rank = 0, Distribute orbital to block cyclic format took 0.047 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.025 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.089 ms +rank = 0, finding HY took 0.194 ms +rank = 0, distributing HY into block cyclic form took 0.066 ms +rank = 0, finding Y'*HY took 0.025 ms +Rank 0, Project_Hamiltonian used 0.402 ms +Total time for projection: 0.403 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.023 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.046 ms +rank = 0, Solve_Generalized_EigenProblem used 0.081 ms + first calculated eigval = -0.222354350044399 + last calculated eigval = 0.395829223447138 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22235435004440 +lambda[ 2] = 0.07665215478555 +lambda[ 3] = 0.07900901681554 +lambda[ 4] = 0.08159471803644 +lambda[ 5] = 0.12649130808473 +lambda[ 6] = 0.12658215776812 +lambda[ 7] = 0.12703867447563 +lambda[ 8] = 0.37128064905936 +lambda[ 9] = 0.37567031639453 +lambda[ 10] = 0.37893882648189 +lambda[ 11] = 0.39069865539691 +lambda[ 12] = 0.39582922344714 +==subpsace eigenproblem: bcast eigvals took 0.001 ms +Total time for solving subspace eigenvalue problem: 0.084 ms +rank = 0, subspace rotation using ScaLAPACK took 0.021 ms +rank = 0, Distributing orbital back into band + domain format took 0.028 ms +rank = 0, Subspace_Rotation used 0.062 ms + +Total time for subspace rotation: 0.063 ms +collect_all_lambda took: 0.000 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.127372092182 calculate fermi energy took 0.005 ms +rank = 0, --- Calculate rho: sum over local bands took 0.005 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.007 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.005 ms +rank = 0, Calculating density and magnetization took 3.575 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.005 ms +rank = 0, Transfering density and magnetization took 0.011 ms +Etot = -9.041895898287 +Eband = 0.536537410001 +E1 = 3.025582747156 +E2 = 0.079795319032 +E3 = -4.346771043125 +Exc = -4.368672387287 +Esc = -12.498732238396 +Entropy = -0.003587153854 +dE = 0.000e+00, dEband = 3.404e-05 +rank = 0, Calculating/Estimating energy took 0.024 ms, Etot = -9.041895898, dEtot = 1.888e-06, dEband = 3.404e-05 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0003211400358, which took 0.003 ms + +iter_count = 36, r_2norm = 4.197e-08, tol*||rhs|| = 8.360e-08 + +Anderson update took 0.257 ms, out of which F'*F took 0.174 ms; b-Ax took 0.785 ms, out of which Lap took 0.765 ms +rank = 0, Mixing (+ precond) took 1.344 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000057741660, int_rho = 12.00000057741660, int_b + int_rho = -5.329e-15, checking this took 0.002 ms +2-norm of RHS = 37.5512296626141, which took 0.003 ms + +iter_count = 12, r_2norm = 2.699e-04, tol*||rhs|| = 3.755e-04 + +Anderson update took 0.102 ms, out of which F'*F took 0.037 ms; b-Ax took 0.227 ms, out of which Lap took 0.221 ms +Solving Poisson took 0.419 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.006 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.003 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.020 ms + +This SCF took 5.643 ms, scf error = 1.915e-03 +------------- +SCF iter 11 +------------- + + Chebfilt 14, in Chebyshev filtering, lambda_cutoff = 0.495829, lowerbound = -0.222354, upperbound = 40.031539 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 2.833 ms +rank = 0, Distribute orbital to block cyclic format took 0.042 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.025 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.079 ms +rank = 0, finding HY took 0.193 ms +rank = 0, distributing HY into block cyclic form took 0.041 ms +rank = 0, finding Y'*HY took 0.024 ms +Rank 0, Project_Hamiltonian used 0.370 ms +Total time for projection: 0.371 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.021 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.040 ms +rank = 0, Solve_Generalized_EigenProblem used 0.094 ms + first calculated eigval = -0.222356679860070 + last calculated eigval = 0.395746995228242 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22235667986007 +lambda[ 2] = 0.07664807047472 +lambda[ 3] = 0.07900882384321 +lambda[ 4] = 0.08159272756289 +lambda[ 5] = 0.12647650487610 +lambda[ 6] = 0.12657197553243 +lambda[ 7] = 0.12705909487433 +lambda[ 8] = 0.37118154106763 +lambda[ 9] = 0.37557304637576 +lambda[ 10] = 0.37878765984854 +lambda[ 11] = 0.39062968040403 +lambda[ 12] = 0.39574699522824 +==subpsace eigenproblem: bcast eigvals took 0.001 ms +Total time for solving subspace eigenvalue problem: 0.096 ms +rank = 0, subspace rotation using ScaLAPACK took 0.020 ms +rank = 0, Distributing orbital back into band + domain format took 0.029 ms +rank = 0, Subspace_Rotation used 0.061 ms + +Total time for subspace rotation: 0.062 ms +collect_all_lambda took: 0.000 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.127371811651 calculate fermi energy took 0.005 ms +rank = 0, --- Calculate rho: sum over local bands took 0.005 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.007 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.005 ms +rank = 0, Calculating density and magnetization took 3.413 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.036 ms +rank = 0, Transfering density and magnetization took 0.041 ms +Etot = -9.041897494954 +Eband = 0.536503034955 +E1 = 3.025630111758 +E2 = 0.079818151424 +E3 = -4.346752187192 +Exc = -4.368650856321 +Esc = -12.498732238396 +Entropy = -0.003581582717 +dE = 0.000e+00, dEband = 8.594e-06 +rank = 0, Calculating/Estimating energy took 0.026 ms, Etot = -9.041897495, dEtot = 3.992e-07, dEband = 8.594e-06 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0001129044952, which took 0.003 ms + +iter_count = 36, r_2norm = 8.855e-09, tol*||rhs|| = 2.939e-08 + +Anderson update took 0.242 ms, out of which F'*F took 0.134 ms; b-Ax took 0.807 ms, out of which Lap took 0.787 ms +rank = 0, Mixing (+ precond) took 1.358 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000057741660, int_rho = 12.00000057741660, int_b + int_rho = -1.776e-15, checking this took 0.002 ms +2-norm of RHS = 37.5511967700753, which took 0.003 ms + +iter_count = 12, r_2norm = 8.180e-05, tol*||rhs|| = 3.755e-04 + +Anderson update took 0.101 ms, out of which F'*F took 0.037 ms; b-Ax took 0.226 ms, out of which Lap took 0.221 ms +Solving Poisson took 0.411 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.006 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.003 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.019 ms + +This SCF took 5.509 ms, scf error = 5.961e-05 +The last 12 occupations of kpoints #1 are (Nelectron = 12): +lambda[ 1] = -0.22235667986007, occ[ 1] = 2.00000000000000 +lambda[ 2] = 0.07664807047472, occ[ 2] = 2.00000000000000 +lambda[ 3] = 0.07900882384321, occ[ 3] = 2.00000000000000 +lambda[ 4] = 0.08159272756289, occ[ 4] = 2.00000000000000 +lambda[ 5] = 0.12647650487610, occ[ 5] = 1.43916235458842 +lambda[ 6] = 0.12657197553243, occ[ 6] = 1.39772802707617 +lambda[ 7] = 0.12705909487433, occ[ 7] = 1.16311019575402 +lambda[ 8] = 0.37118154106763, occ[ 8] = 0.00000000000000 +lambda[ 9] = 0.37557304637576, occ[ 9] = 0.00000000000000 +lambda[ 10] = 0.37878765984854, occ[ 10] = 0.00000000000000 +lambda[ 11] = 0.39062968040403, occ[ 11] = 0.00000000000000 +lambda[ 12] = 0.39574699522824, occ[ 12] = 0.00000000000000 + +k = [0.000, 0.000, 0.000] +Occupation of state 11 (90%) = 0.000000000000000. +Occupation of state 12 (100%) = 0.000000000000000. +Start calculating local components of forces ... +time for sorting and interpolate pseudopotential: 0.372 ms, time for Allreduce/Reduce: 0.002 ms +Time for calculating local force components: 3.434 ms +Start Calculating nonlocal forces +force_nloc = + -0.01339395357092 0.00881156221686 -0.02125183361533 + -0.02530016180951 -0.02673678447660 0.03568182250841 + 0.01362113750875 0.01614268571913 0.01650198330696 + 0.02356612476375 0.00317118791174 -0.02964633946823 +force_loc = + 0.00534236377469 -0.00363762318864 0.00850320521994 + 0.01093775757705 0.01375721941103 -0.01749733351710 + -0.00443333301431 -0.00715638635368 -0.00609975573067 + -0.00987768630869 -0.00440915752377 0.01376260365577 +Time for calculating nonlocal force components: 0.218 ms +forces_xc: + 0.00172781543410 -0.00105062634989 0.00298898451158 + 0.00316605507417 0.00354124874093 -0.00446217053861 + -0.00203002835469 -0.00217455800662 -0.00227228157995 + -0.00331572441295 -0.00025529279705 0.00378179625596 +Time for calculating XC forces components: 9.840 ms + Cartesian force = + -0.00632636602749 0.00412244385247 -0.00975731413599 + -0.01119894082365 -0.00943918515049 0.01372464820051 + 0.00715518447439 0.00681087253297 0.00813227574416 + 0.01037012237676 -0.00149413123494 -0.01209960980869 +Start calculating exchange-correlation components of stress ... +Start calculating NLCC exchange-correlation components of stress ... +time for sorting and interpolate pseudopotential: 0.601 ms, time for Allreduce/Reduce: 0.002 ms +NLCC XC contribution to stress (GPa): + 79.457005066564335 0.049304146714900 -0.061768401127126 + 0.049304146714900 79.400837913767617 -0.026213012926178 + -0.061768401127126 -0.026213012926178 79.512547991731523 + +XC contribution to stress (GPa): + 78.372798756012955 0.047289239381323 -0.059546598115516 + 0.047289239381323 78.323088039778355 -0.027098310391601 + -0.059546598115516 -0.027098310391601 78.425045099014653 +Time for calculating exchange-correlation stress components: 10.011 ms +Start calculating local components of stress ... +time for sorting and interpolate pseudopotential: 0.599 ms, time for Allreduce/Reduce: 0.004 ms + +Electrostatics contribution to stress (GPa): + 164.278985928262898 -0.281394251144611 0.543684713117085 + -0.281394251144611 163.553246445114070 0.261640731609812 + 0.543684713117085 0.261640731609812 166.398854563058109 +Time for calculating local stress components: 13.222 ms +Start calculating stress contributions from kinetic and nonlocal psp. + +Non-local contribution to stress (GPa): + -91.942655337639223 -0.324614178507687 0.362402184377587 + -0.324614178507687 -91.333521126884591 0.157785542950547 + 0.362402184377587 0.157785542950547 -92.862554614406676 + +Kinetic contribution to stress (GPa): + -163.652395774228467 -0.171329893017990 0.157732275917172 + -0.171329893017990 -164.519278689245368 0.201996820172412 + 0.157732275917172 0.201996820172412 -160.213894678243321 +Time for calculating nonlocal+kinetic stress components: 0.562 ms + +Electronic contribution to stress (GPa): + -12.943266427591805 -0.730049083288965 1.004272575296328 + -0.730049083288965 -13.976465331237531 0.594324784341170 + 1.004272575296328 0.594324784341170 -8.252549630577255 +The program took 0.199 s. diff --git a/tests/outputs/Al_socket_volchange.sparc/single-points/sp_image01/13_Al_3_1.9_1.9_pbe_n_v1.0.psp8 b/tests/outputs/Al_socket_volchange.sparc/single-points/sp_image01/13_Al_3_1.9_1.9_pbe_n_v1.0.psp8 new file mode 100644 index 00000000..04fb29e4 --- /dev/null +++ b/tests/outputs/Al_socket_volchange.sparc/single-points/sp_image01/13_Al_3_1.9_1.9_pbe_n_v1.0.psp8 @@ -0,0 +1,3686 @@ +Al ONCVPSP-4.0.1 r_core= 1.92652 1.94971 1.94971 + 13.0000 3.0000 220721 zatom,zion,pspd + 8 11 2 4 600 0 pspcod,pspxc,lmax,lloc,mmax,r2well + 5.99000000 5.00000000 0.00000000 rchrg fchrg qchrg + 2 2 2 0 0 nproj + 1 1 extension_switch + 0 3.9020927307898E+00 3.2229335348000E-01 + 1 0.0000000000000E+00 -4.4526610176732E-10 1.3609380011825E-09 + 2 1.0000000000000E-02 3.6237216640807E-02 -2.4226846868975E-02 + 3 2.0000000000000E-02 7.2388363722540E-02 -4.8245715403825E-02 + 4 3.0000000000000E-02 1.0836819360102E-01 -7.1851066883961E-02 + 5 4.0000000000000E-02 1.4409309274637E-01 -9.4842212312218E-02 + 6 5.0000000000000E-02 1.7948187462598E-01 -1.1702566386781E-01 + 7 6.0000000000000E-02 2.1445654389821E-01 -1.3821739924576E-01 + 8 7.0000000000000E-02 2.4894302288219E-01 -1.5824501146116E-01 + 9 8.0000000000000E-02 2.8287183171482E-01 -1.7694971805722E-01 + 10 9.0000000000000E-02 3.1617871415235E-01 -1.9418820532762E-01 + 11 1.0000000000000E-01 3.4880520161627E-01 -2.0983428512506E-01 + 12 1.1000000000000E-01 3.8069910881252E-01 -2.2378034405738E-01 + 13 1.2000000000000E-01 4.1181495506212E-01 -2.3593856734408E-01 + 14 1.3000000000000E-01 4.4211430635978E-01 -2.4624192228955E-01 + 15 1.4000000000000E-01 4.7156603411496E-01 -2.5464488919460E-01 + 16 1.5000000000000E-01 5.0014648751702E-01 -2.6112393054125E-01 + 17 1.6000000000000E-01 5.2783957748935E-01 -2.6567769241064E-01 + 18 1.7000000000000E-01 5.5463677124663E-01 -2.6832693529572E-01 + 19 1.8000000000000E-01 5.8053699753102E-01 -2.6911419470965E-01 + 20 1.9000000000000E-01 6.0554646366524E-01 -2.6810317523093E-01 + 21 2.0000000000000E-01 6.2967838661081E-01 -2.6537788482759E-01 + 22 2.1000000000000E-01 6.5295264124573E-01 -2.6104151942980E-01 + 23 2.2000000000000E-01 6.7539533006527E-01 -2.5521511073309E-01 + 24 2.3000000000000E-01 6.9703827945138E-01 -2.4803595308074E-01 + 25 2.4000000000000E-01 7.1791846853852E-01 -2.3965582795676E-01 + 26 2.5000000000000E-01 7.3807739751719E-01 -2.3023904709099E-01 + 27 2.6000000000000E-01 7.5756040294976E-01 -2.1996033740344E-01 + 28 2.7000000000000E-01 7.7641592831979E-01 -2.0900259297162E-01 + 29 2.8000000000000E-01 7.9469475858622E-01 -1.9755452086665E-01 + 30 2.9000000000000E-01 8.1244922796210E-01 -1.8580820905300E-01 + 31 3.0000000000000E-01 8.2973241047828E-01 -1.7395664556500E-01 + 32 3.1000000000000E-01 8.4659730312097E-01 -1.6219121884875E-01 + 33 3.2000000000000E-01 8.6309601144629E-01 -1.5069922948127E-01 + 34 3.3000000000000E-01 8.7927894757233E-01 -1.3966144344630E-01 + 35 3.4000000000000E-01 8.9519405033009E-01 -1.2924971675562E-01 + 36 3.5000000000000E-01 9.1088603712034E-01 -1.1962472046137E-01 + 37 3.6000000000000E-01 9.2639569667547E-01 -1.1093379401607E-01 + 38 3.7000000000000E-01 9.4175923146853E-01 -1.0330895351282E-01 + 39 3.8000000000000E-01 9.5700765795045E-01 -9.6865079597865E-02 + 40 3.9000000000000E-01 9.7216627213696E-01 -9.1698307806427E-02 + 41 4.0000000000000E-01 9.8725418731707E-01 -8.7884641756803E-02 + 42 4.1000000000000E-01 1.0022839498227E+00 -8.5478807071773E-02 + 43 4.2000000000000E-01 1.0172612378945E+00 -8.4513361110012E-02 + 44 4.3000000000000E-01 1.0321846477124E+00 -8.4998070614668E-02 + 45 4.4000000000000E-01 1.0470455696396E+00 -8.6919566257464E-02 + 46 4.5000000000000E-01 1.0618281566726E+00 -9.0241279807683E-02 + 47 4.6000000000000E-01 1.0765093860039E+00 -9.4903666327211E-02 + 48 4.7000000000000E-01 1.0910592135035E+00 -1.0082471042064E-01 + 49 4.8000000000000E-01 1.1054408198228E+00 -1.0790071219541E-01 + 50 4.9000000000000E-01 1.1196109457348E+00 -1.1600734524805E-01 + 51 5.0000000000000E-01 1.1335203132541E+00 -1.2500097572933E-01 + 52 5.1000000000000E-01 1.1471141280495E+00 -1.3472022839180E-01 + 53 5.2000000000000E-01 1.1603326576761E+00 -1.4498778252372E-01 + 54 5.3000000000000E-01 1.1731118792328E+00 -1.5561237786090E-01 + 55 5.4000000000000E-01 1.1853841891925E+00 -1.6639100797510E-01 + 56 5.5000000000000E-01 1.1970791673827E+00 -1.7711127629499E-01 + 57 5.6000000000000E-01 1.2081243864103E+00 -1.8755388785372E-01 + 58 5.7000000000000E-01 1.2184462572378E+00 -1.9749524809769E-01 + 59 5.8000000000000E-01 1.2279709011430E+00 -2.0671013865926E-01 + 60 5.9000000000000E-01 1.2366250379216E+00 -2.1497443890806E-01 + 61 6.0000000000000E-01 1.2443368799445E+00 -2.2206786136581E-01 + 62 6.1000000000000E-01 1.2510370215488E+00 -2.2777666870860E-01 + 63 6.2000000000000E-01 1.2566593132295E+00 -2.3189634009414E-01 + 64 6.3000000000000E-01 1.2611417102151E+00 -2.3423415494107E-01 + 65 6.4000000000000E-01 1.2644270852388E+00 -2.3461166305067E-01 + 66 6.5000000000000E-01 1.2664639956759E+00 -2.3286701109020E-01 + 67 6.6000000000000E-01 1.2672073956818E+00 -2.2885709694290E-01 + 68 6.7000000000000E-01 1.2666192845497E+00 -2.2245952525276E-01 + 69 6.8000000000000E-01 1.2646692831888E+00 -2.1357433963802E-01 + 70 6.9000000000000E-01 1.2613351314078E+00 -2.0212550948891E-01 + 71 7.0000000000000E-01 1.2566030995589E+00 -1.8806215197808E-01 + 72 7.1000000000000E-01 1.2504683090507E+00 -1.7135947286556E-01 + 73 7.2000000000000E-01 1.2429349572528E+00 -1.5201941284132E-01 + 74 7.3000000000000E-01 1.2340164433976E+00 -1.3007098948302E-01 + 75 7.4000000000000E-01 1.2237353932026E+00 -1.0557032837508E-01 + 76 7.5000000000000E-01 1.2121235810926E+00 -7.8600380500836E-02 + 77 7.6000000000000E-01 1.1992217500764E+00 -4.9270326640719E-02 + 78 7.7000000000000E-01 1.1850793305124E+00 -1.7714673143061E-02 + 79 7.8000000000000E-01 1.1697540601690E+00 1.5907952956873E-02 + 80 7.9000000000000E-01 1.1533115091423E+00 5.1416297956352E-02 + 81 8.0000000000000E-01 1.1358245143075E+00 8.8608249701278E-02 + 82 8.1000000000000E-01 1.1173725290545E+00 1.2726286177798E-01 + 83 8.2000000000000E-01 1.0980408950690E+00 1.6714261236960E-01 + 84 8.3000000000000E-01 1.0779200438615E+00 2.0799587360054E-01 + 85 8.4000000000000E-01 1.0571046366028E+00 2.4955956458546E-01 + 86 8.5000000000000E-01 1.0356926515927E+00 2.9156195908248E-01 + 87 8.6000000000000E-01 1.0137844293481E+00 3.3372561665236E-01 + 88 8.7000000000000E-01 9.9148168585317E-01 3.7577040456971E-01 + 89 8.8000000000000E-01 9.6888650494746E-01 4.1741657644119E-01 + 90 8.9000000000000E-01 9.4610032114398E-01 4.5838787257470E-01 + 91 9.0000000000000E-01 9.2322290435369E-01 4.9841460662669E-01 + 92 9.1000000000000E-01 9.0035135805101E-01 5.3723670293993E-01 + 93 9.2000000000000E-01 8.7757914234098E-01 5.7460664927221E-01 + 94 9.3000000000000E-01 8.5499513318318E-01 6.1029233031438E-01 + 95 9.4000000000000E-01 8.3268272869381E-01 6.4407970848687E-01 + 96 9.5000000000000E-01 8.1071901298647E-01 6.7577531998998E-01 + 97 9.6000000000000E-01 7.8917398743026E-01 7.0520855593946E-01 + 98 9.7000000000000E-01 7.6810987850514E-01 7.3223370063460E-01 + 99 9.8000000000000E-01 7.4758053062851E-01 7.5673170155295E-01 + 100 9.9000000000000E-01 7.2763089141933E-01 7.7861164852057E-01 + 101 1.0000000000000E+00 7.0829659586915E-01 7.9781194263759E-01 + 102 1.0100000000000E+00 6.8960365481276E-01 8.1430113890993E-01 + 103 1.0200000000000E+00 6.7156825194538E-01 8.2807845011992E-01 + 104 1.0300000000000E+00 6.5419665243330E-01 8.3917390321319E-01 + 105 1.0400000000000E+00 6.3748522492215E-01 8.4764814335042E-01 + 106 1.0500000000000E+00 6.2142057747563E-01 8.5359188472836E-01 + 107 1.0600000000000E+00 6.0597980669092E-01 8.5712501127014E-01 + 108 1.0700000000000E+00 5.9113085795341E-01 8.5839533426778E-01 + 109 1.0800000000000E+00 5.7683299351925E-01 8.5757701800560E-01 + 110 1.0900000000000E+00 5.6303736387466E-01 8.5486868822718E-01 + 111 1.1000000000000E+00 5.4968767661875E-01 8.5049124202117E-01 + 112 1.1100000000000E+00 5.3672095597565E-01 8.4468538121737E-01 + 113 1.1200000000000E+00 5.2406838496781E-01 8.3770889468903E-01 + 114 1.1300000000000E+00 5.1165622129068E-01 8.2983371799916E-01 + 115 1.1400000000000E+00 4.9940677703338E-01 8.2134280157060E-01 + 116 1.1500000000000E+00 4.8723945159552E-01 8.1252682098032E-01 + 117 1.1600000000000E+00 4.7507180647258E-01 8.0368076503468E-01 + 118 1.1700000000000E+00 4.6282067002458E-01 7.9510043896164E-01 + 119 1.1800000000000E+00 4.5040325991548E-01 7.8707892132675E-01 + 120 1.1900000000000E+00 4.3773831061728E-01 7.7990301413321E-01 + 121 1.2000000000000E+00 4.2474719321828E-01 7.7384972598479E-01 + 122 1.2100000000000E+00 4.1135501476151E-01 7.6918282817009E-01 + 123 1.2200000000000E+00 3.9749168446856E-01 7.6614952306123E-01 + 124 1.2300000000000E+00 3.8309293447398E-01 7.6497726331723E-01 + 125 1.2400000000000E+00 3.6810128310524E-01 7.6587075904436E-01 + 126 1.2500000000000E+00 3.5246692929054E-01 7.6900920830089E-01 + 127 1.2600000000000E+00 3.3614856734948E-01 7.7454378418099E-01 + 128 1.2700000000000E+00 3.1911411222513E-01 7.8259540915326E-01 + 129 1.2800000000000E+00 3.0134132613083E-01 7.9325284442623E-01 + 130 1.2900000000000E+00 2.8281833860326E-01 8.0657111889308E-01 + 131 1.3000000000000E+00 2.6354405307618E-01 8.2257031866142E-01 + 132 1.3100000000000E+00 2.4352843428823E-01 8.4123475439780E-01 + 133 1.3200000000000E+00 2.2279267210696E-01 8.6251251972444E-01 + 134 1.3300000000000E+00 2.0136921868648E-01 8.8631544971141E-01 + 135 1.3400000000000E+00 1.7930169724588E-01 9.1251948421111E-01 + 136 1.3500000000000E+00 1.5664468215767E-01 9.4096543638736E-01 + 137 1.3600000000000E+00 1.3346335144636E-01 9.7146016237570E-01 + 138 1.3700000000000E+00 1.0983301421506E-01 1.0037781235791E+00 + 139 1.3800000000000E+00 8.5838516906744E-02 1.0376633287647E+00 + 140 1.3900000000000E+00 6.1573533670679E-02 1.0728316388731E+00 + 141 1.4000000000000E+00 3.7139747412047E-02 1.1089734133753E+00 + 142 1.4100000000000E+00 1.2645929358662E-02 1.1457564731050E+00 + 143 1.4200000000000E+00 -1.1793073854096E-02 1.1828293508639E+00 + 144 1.4300000000000E+00 -3.6057435495273E-02 1.2198247977350E+00 + 145 1.4400000000000E+00 -6.0023515381761E-02 1.2563635100004E+00 + 146 1.4500000000000E+00 -8.3565085925359E-02 1.2920580388944E+00 + 147 1.4600000000000E+00 -1.0655460490848E-01 1.3265168431204E+00 + 148 1.4700000000000E+00 -1.2886452170802E-01 1.3593484422031E+00 + 149 1.4800000000000E+00 -1.5036860321538E-01 1.3901656273089E+00 + 150 1.4900000000000E+00 -1.7094326537695E-01 1.4185896851977E+00 + 151 1.5000000000000E+00 -1.9046889610512E-01 1.4442545904611E+00 + 152 1.5100000000000E+00 -2.0883115528847E-01 1.4668111211797E+00 + 153 1.5200000000000E+00 -2.2592223776103E-01 1.4859308535818E+00 + 154 1.5300000000000E+00 -2.4164208537653E-01 1.5013099922237E+00 + 155 1.5400000000000E+00 -2.5589953476796E-01 1.5126729936112E+00 + 156 1.5500000000000E+00 -2.6861338795561E-01 1.5197759430451E+00 + 157 1.5600000000000E+00 -2.7971339368934E-01 1.5224096467753E+00 + 158 1.5700000000000E+00 -2.8914112826794E-01 1.5204024042646E+00 + 159 1.5800000000000E+00 -2.9685076556069E-01 1.5136224284766E+00 + 160 1.5900000000000E+00 -3.0280972705376E-01 1.5019798855676E+00 + 161 1.6000000000000E+00 -3.0699920394537E-01 1.4854285291544E+00 + 162 1.6100000000000E+00 -3.0941454460649E-01 1.4639669084080E+00 + 163 1.6200000000000E+00 -3.1006550209501E-01 1.4376391335369E+00 + 164 1.6300000000000E+00 -3.0897633784683E-01 1.4065351867456E+00 + 165 1.6400000000000E+00 -3.0618577914674E-01 1.3707907714046E+00 + 166 1.6500000000000E+00 -3.0174682950314E-01 1.3305866969482E+00 + 167 1.6600000000000E+00 -2.9572643257876E-01 1.2861478018175E+00 + 168 1.6700000000000E+00 -2.8820499186509E-01 1.2377414215853E+00 + 169 1.6800000000000E+00 -2.7927574980305E-01 1.1856754141546E+00 + 170 1.6900000000000E+00 -2.6904403153899E-01 1.1302957585822E+00 + 171 1.7000000000000E+00 -2.5762635993983E-01 1.0719837485787E+00 + 172 1.7100000000000E+00 -2.4514944986453E-01 1.0111528060387E+00 + 173 1.7200000000000E+00 -2.3174909098254E-01 9.4824494400473E-01 + 174 1.7300000000000E+00 -2.1756892963152E-01 8.8372691223362E-01 + 175 1.7400000000000E+00 -2.0275916130183E-01 8.1808606195443E-01 + 176 1.7500000000000E+00 -1.8747514631342E-01 7.5182596947144E-01 + 177 1.7600000000000E+00 -1.7187596209956E-01 6.8546186091191E-01 + 178 1.7700000000000E+00 -1.5612290622350E-01 6.1951588264229E-01 + 179 1.7800000000000E+00 -1.4037796482060E-01 5.5451226363910E-01 + 180 1.7900000000000E+00 -1.2480226157110E-01 4.9097241738319E-01 + 181 1.8000000000000E+00 -1.0955450051568E-01 4.2941002464911E-01 + 182 1.8100000000000E+00 -9.4789438773465E-02 3.7032621736759E-01 + 183 1.8200000000000E+00 -8.0656324284123E-02 3.1420462429227E-01 + 184 1.8300000000000E+00 -6.7297505837702E-02 2.6150705383035E-01 + 185 1.8400000000000E+00 -5.4849084202917E-02 2.1267590243222E-01 + 186 1.8500000000000E+00 -4.3437508052910E-02 1.6812240181028E-01 + 187 1.8600000000000E+00 -3.3174898028252E-02 1.2821091056832E-01 + 188 1.8700000000000E+00 -2.4161069616334E-02 9.3266495933668E-02 + 189 1.8800000000000E+00 -1.6482323691684E-02 6.3570970912343E-02 + 190 1.8900000000000E+00 -1.0210609454547E-02 3.9360255899480E-02 + 191 1.9000000000000E+00 -5.4048638966018E-03 2.0830072751187E-02 + 192 1.9100000000000E+00 -2.0858734062744E-03 8.0393670034514E-03 + 193 1.9200000000000E+00 -3.6980760350374E-04 1.4257547580075E-03 + 194 1.9300000000000E+00 4.8086080050191E-05 -1.8554054000548E-04 + 195 1.9400000000000E+00 -9.0394501798162E-06 3.4860632451168E-05 + 196 1.9500 0. -0. + 197 1.9600 0. -0. + 198 1.9700 0. -0. + 199 1.9800 0. 0. + 200 1.9900 0. 0. + 201 2.0000 0. 0. + 202 2.0100 0. 0. + 203 2.0200 0. 0. + 204 2.0300 0. 0. + 205 2.0400 0. 0. + 206 2.0500 0. 0. + 207 2.0600 0. 0. + 208 2.0700 0. 0. + 209 2.0800 0. 0. + 210 2.0900 0. 0. + 211 2.1000 0. 0. + 212 2.1100 0. 0. + 213 2.1200 0. 0. + 214 2.1300 0. 0. + 215 2.1400 0. 0. + 216 2.1500 0. 0. + 217 2.1600 0. 0. + 218 2.1700 0. 0. + 219 2.1800 0. 0. + 220 2.1900 0. 0. + 221 2.2000 0. 0. + 222 2.2100 0. 0. + 223 2.2200 0. 0. + 224 2.2300 0. 0. + 225 2.2400 0. 0. + 226 2.2500 0. 0. + 227 2.2600 0. 0. + 228 2.2700 0. 0. + 229 2.2800 0. 0. + 230 2.2900 0. 0. + 231 2.3000 0. 0. + 232 2.3100 0. 0. + 233 2.3200 0. 0. + 234 2.3300 0. 0. + 235 2.3400 0. 0. + 236 2.3500 0. 0. + 237 2.3600 0. 0. + 238 2.3700 0. 0. + 239 2.3800 0. 0. + 240 2.3900 0. 0. + 241 2.4000 0. 0. + 242 2.4100 0. 0. + 243 2.4200 0. 0. + 244 2.4300 0. 0. + 245 2.4400 0. 0. + 246 2.4500 0. 0. + 247 2.4600 0. 0. + 248 2.4700 0. 0. + 249 2.4800 0. 0. + 250 2.4900 0. 0. + 251 2.5000 0. 0. + 252 2.5100 0. 0. + 253 2.5200 0. 0. + 254 2.5300 0. 0. + 255 2.5400 0. 0. + 256 2.5500 0. 0. + 257 2.5600 0. 0. + 258 2.5700 0. 0. + 259 2.5800 0. 0. + 260 2.5900 0. 0. + 261 2.6000 0. 0. + 262 2.6100 0. 0. + 263 2.6200 0. 0. + 264 2.6300 0. 0. + 265 2.6400 0. 0. + 266 2.6500 0. 0. + 267 2.6600 0. 0. + 268 2.6700 0. 0. + 269 2.6800 0. 0. + 270 2.6900 0. 0. + 271 2.7000 0. 0. + 272 2.7100 0. 0. + 273 2.7200 0. 0. + 274 2.7300 0. 0. + 275 2.7400 0. 0. + 276 2.7500 0. 0. + 277 2.7600 0. 0. + 278 2.7700 0. 0. + 279 2.7800 0. 0. + 280 2.7900 0. 0. + 281 2.8000 0. 0. + 282 2.8100 0. 0. + 283 2.8200 0. 0. + 284 2.8300 0. 0. + 285 2.8400 0. 0. + 286 2.8500 0. 0. + 287 2.8600 0. 0. + 288 2.8700 0. 0. + 289 2.8800 0. 0. + 290 2.8900 0. 0. + 291 2.9000 0. 0. + 292 2.9100 0. 0. + 293 2.9200 0. 0. + 294 2.9300 0. 0. + 295 2.9400 0. 0. + 296 2.9500 0. 0. + 297 2.9600 0. 0. + 298 2.9700 0. 0. + 299 2.9800 0. 0. + 300 2.9900 0. 0. + 301 3.0000 0. 0. + 302 3.0100 0. 0. + 303 3.0200 0. 0. + 304 3.0300 0. 0. + 305 3.0400 0. 0. + 306 3.0500 0. 0. + 307 3.0600 0. 0. + 308 3.0700 0. 0. + 309 3.0800 0. 0. + 310 3.0900 0. 0. + 311 3.1000 0. 0. + 312 3.1100 0. 0. + 313 3.1200 0. 0. + 314 3.1300 0. 0. + 315 3.1400 0. 0. + 316 3.1500 0. 0. + 317 3.1600 0. 0. + 318 3.1700 0. 0. + 319 3.1800 0. 0. + 320 3.1900 0. 0. + 321 3.2000 0. 0. + 322 3.2100 0. 0. + 323 3.2200 0. 0. + 324 3.2300 0. 0. + 325 3.2400 0. 0. + 326 3.2500 0. 0. + 327 3.2600 0. 0. + 328 3.2700 0. 0. + 329 3.2800 0. 0. + 330 3.2900 0. 0. + 331 3.3000 0. 0. + 332 3.3100 0. 0. + 333 3.3200 0. 0. + 334 3.3300 0. 0. + 335 3.3400 0. 0. + 336 3.3500 0. 0. + 337 3.3600 0. 0. + 338 3.3700 0. 0. + 339 3.3800 0. 0. + 340 3.3900 0. 0. + 341 3.4000 0. 0. + 342 3.4100 0. 0. + 343 3.4200 0. 0. + 344 3.4300 0. 0. + 345 3.4400 0. 0. + 346 3.4500 0. 0. + 347 3.4600 0. 0. + 348 3.4700 0. 0. + 349 3.4800 0. 0. + 350 3.4900 0. 0. + 351 3.5000 0. 0. + 352 3.5100 0. 0. + 353 3.5200 0. 0. + 354 3.5300 0. 0. + 355 3.5400 0. 0. + 356 3.5500 0. 0. + 357 3.5600 0. 0. + 358 3.5700 0. 0. + 359 3.5800 0. 0. + 360 3.5900 0. 0. + 361 3.6000 0. 0. + 362 3.6100 0. 0. + 363 3.6200 0. 0. + 364 3.6300 0. 0. + 365 3.6400 0. 0. + 366 3.6500 0. 0. + 367 3.6600 0. 0. + 368 3.6700 0. 0. + 369 3.6800 0. 0. + 370 3.6900 0. 0. + 371 3.7000 0. 0. + 372 3.7100 0. 0. + 373 3.7200 0. 0. + 374 3.7300 0. 0. + 375 3.7400 0. 0. + 376 3.7500 0. 0. + 377 3.7600 0. 0. + 378 3.7700 0. 0. + 379 3.7800 0. 0. + 380 3.7900 0. 0. + 381 3.8000 0. 0. + 382 3.8100 0. 0. + 383 3.8200 0. 0. + 384 3.8300 0. 0. + 385 3.8400 0. 0. + 386 3.8500 0. 0. + 387 3.8600 0. 0. + 388 3.8700 0. 0. + 389 3.8800 0. 0. + 390 3.8900 0. 0. + 391 3.9000 0. 0. + 392 3.9100 0. 0. + 393 3.9200 0. 0. + 394 3.9300 0. 0. + 395 3.9400 0. 0. + 396 3.9500 0. 0. + 397 3.9600 0. 0. + 398 3.9700 0. 0. + 399 3.9800 0. 0. + 400 3.9900 0. 0. + 401 4.0000 0. 0. + 402 4.0100 0. 0. + 403 4.0200 0. 0. + 404 4.0300 0. 0. + 405 4.0400 0. 0. + 406 4.0500 0. 0. + 407 4.0600 0. 0. + 408 4.0700 0. 0. + 409 4.0800 0. 0. + 410 4.0900 0. 0. + 411 4.1000 0. 0. + 412 4.1100 0. 0. + 413 4.1200 0. 0. + 414 4.1300 0. 0. + 415 4.1400 0. 0. + 416 4.1500 0. 0. + 417 4.1600 0. 0. + 418 4.1700 0. 0. + 419 4.1800 0. 0. + 420 4.1900 0. 0. + 421 4.2000 0. 0. + 422 4.2100 0. 0. + 423 4.2200 0. 0. + 424 4.2300 0. 0. + 425 4.2400 0. 0. + 426 4.2500 0. 0. + 427 4.2600 0. 0. + 428 4.2700 0. 0. + 429 4.2800 0. 0. + 430 4.2900 0. 0. + 431 4.3000 0. 0. + 432 4.3100 0. 0. + 433 4.3200 0. 0. + 434 4.3300 0. 0. + 435 4.3400 0. 0. + 436 4.3500 0. 0. + 437 4.3600 0. 0. + 438 4.3700 0. 0. + 439 4.3800 0. 0. + 440 4.3900 0. 0. + 441 4.4000 0. 0. + 442 4.4100 0. 0. + 443 4.4200 0. 0. + 444 4.4300 0. 0. + 445 4.4400 0. 0. + 446 4.4500 0. 0. + 447 4.4600 0. 0. + 448 4.4700 0. 0. + 449 4.4800 0. 0. + 450 4.4900 0. 0. + 451 4.5000 0. 0. + 452 4.5100 0. 0. + 453 4.5200 0. 0. + 454 4.5300 0. 0. + 455 4.5400 0. 0. + 456 4.5500 0. 0. + 457 4.5600 0. 0. + 458 4.5700 0. 0. + 459 4.5800 0. 0. + 460 4.5900 0. 0. + 461 4.6000 0. 0. + 462 4.6100 0. 0. + 463 4.6200 0. 0. + 464 4.6300 0. 0. + 465 4.6400 0. 0. + 466 4.6500 0. 0. + 467 4.6600 0. 0. + 468 4.6700 0. 0. + 469 4.6800 0. 0. + 470 4.6900 0. 0. + 471 4.7000 0. 0. + 472 4.7100 0. 0. + 473 4.7200 0. 0. + 474 4.7300 0. 0. + 475 4.7400 0. 0. + 476 4.7500 0. 0. + 477 4.7600 0. 0. + 478 4.7700 0. 0. + 479 4.7800 0. 0. + 480 4.7900 0. 0. + 481 4.8000 0. 0. + 482 4.8100 0. 0. + 483 4.8200 0. 0. + 484 4.8300 0. 0. + 485 4.8400 0. 0. + 486 4.8500 0. 0. + 487 4.8600 0. 0. + 488 4.8700 0. 0. + 489 4.8800 0. 0. + 490 4.8900 0. 0. + 491 4.9000 0. 0. + 492 4.9100 0. 0. + 493 4.9200 0. 0. + 494 4.9300 0. 0. + 495 4.9400 0. 0. + 496 4.9500 0. 0. + 497 4.9600 0. 0. + 498 4.9700 0. 0. + 499 4.9800 0. 0. + 500 4.9900 0. 0. + 501 5.0000 0. 0. + 502 5.0100 0. 0. + 503 5.0200 0. 0. + 504 5.0300 0. 0. + 505 5.0400 0. 0. + 506 5.0500 0. 0. + 507 5.0600 0. 0. + 508 5.0700 0. 0. + 509 5.0800 0. 0. + 510 5.0900 0. 0. + 511 5.1000 0. 0. + 512 5.1100 0. 0. + 513 5.1200 0. 0. + 514 5.1300 0. 0. + 515 5.1400 0. 0. + 516 5.1500 0. 0. + 517 5.1600 0. 0. + 518 5.1700 0. 0. + 519 5.1800 0. 0. + 520 5.1900 0. 0. + 521 5.2000 0. 0. + 522 5.2100 0. 0. + 523 5.2200 0. 0. + 524 5.2300 0. 0. + 525 5.2400 0. 0. + 526 5.2500 0. 0. + 527 5.2600 0. 0. + 528 5.2700 0. 0. + 529 5.2800 0. 0. + 530 5.2900 0. 0. + 531 5.3000 0. 0. + 532 5.3100 0. 0. + 533 5.3200 0. 0. + 534 5.3300 0. 0. + 535 5.3400 0. 0. + 536 5.3500 0. 0. + 537 5.3600 0. 0. + 538 5.3700 0. 0. + 539 5.3800 0. 0. + 540 5.3900 0. 0. + 541 5.4000 0. 0. + 542 5.4100 0. 0. + 543 5.4200 0. 0. + 544 5.4300 0. 0. + 545 5.4400 0. 0. + 546 5.4500 0. 0. + 547 5.4600 0. 0. + 548 5.4700 0. 0. + 549 5.4800 0. 0. + 550 5.4900 0. 0. + 551 5.5000 0. 0. + 552 5.5100 0. 0. + 553 5.5200 0. 0. + 554 5.5300 0. 0. + 555 5.5400 0. 0. + 556 5.5500 0. 0. + 557 5.5600 0. 0. + 558 5.5700 0. 0. + 559 5.5800 0. 0. + 560 5.5900 0. 0. + 561 5.6000 0. 0. + 562 5.6100 0. 0. + 563 5.6200 0. 0. + 564 5.6300 0. 0. + 565 5.6400 0. 0. + 566 5.6500 0. 0. + 567 5.6600 0. 0. + 568 5.6700 0. 0. + 569 5.6800 0. 0. + 570 5.6900 0. 0. + 571 5.7000 0. 0. + 572 5.7100 0. 0. + 573 5.7200 0. 0. + 574 5.7300 0. 0. + 575 5.7400 0. 0. + 576 5.7500 0. 0. + 577 5.7600 0. 0. + 578 5.7700 0. 0. + 579 5.7800 0. 0. + 580 5.7900 0. 0. + 581 5.8000 0. 0. + 582 5.8100 0. 0. + 583 5.8200 0. 0. + 584 5.8300 0. 0. + 585 5.8400 0. 0. + 586 5.8500 0. 0. + 587 5.8600 0. 0. + 588 5.8700 0. 0. + 589 5.8800 0. 0. + 590 5.8900 0. 0. + 591 5.9000 0. 0. + 592 5.9100 0. 0. + 593 5.9200 0. 0. + 594 5.9300 0. 0. + 595 5.9400 0. 0. + 596 5.9500 0. 0. + 597 5.9600 0. 0. + 598 5.9700 0. 0. + 599 5.9800 0. 0. + 600 5.9900 0. 0. + 1 2.0252822697396E+00 3.7854215469311E-01 + 1 0.0000000000000E+00 3.5192408882889E-09 -2.8668541776633E-09 + 2 1.0000000000000E-02 2.5161059672502E-04 -4.6742789304119E-04 + 3 2.0000000000000E-02 9.9865782344347E-04 -1.8622047231846E-03 + 4 3.0000000000000E-02 2.2179236096426E-03 -4.1619227322192E-03 + 5 4.0000000000000E-02 3.8711612651851E-03 -7.3296100120759E-03 + 6 5.0000000000000E-02 5.9057637460695E-03 -1.1314286436412E-02 + 7 6.0000000000000E-02 8.2556855727425E-03 -1.6051730840245E-02 + 8 7.0000000000000E-02 1.0842604971830E-02 -2.1465448506370E-02 + 9 8.0000000000000E-02 1.3577309292921E-02 -2.7467825150430E-02 + 10 9.0000000000000E-02 1.6361283465063E-02 -3.3961450919219E-02 + 11 1.0000000000000E-01 1.9088478248363E-02 -4.0840595466017E-02 + 12 1.1000000000000E-01 2.1647232345852E-02 -4.7992812976321E-02 + 13 1.2000000000000E-01 2.3922320107120E-02 -5.5300654117640E-02 + 14 1.3000000000000E-01 2.5797094610452E-02 -6.2643460304570E-02 + 15 1.4000000000000E-01 2.7155694381738E-02 -6.9899214427270E-02 + 16 1.5000000000000E-01 2.7885280918135E-02 -7.6946421305477E-02 + 17 1.6000000000000E-01 2.7878273547995E-02 -8.3665990614220E-02 + 18 1.7000000000000E-01 2.7034547986082E-02 -8.9943094889061E-02 + 19 1.8000000000000E-01 2.5263565237922E-02 -9.5668975461157E-02 + 20 1.9000000000000E-01 2.2486398266713E-02 -1.0074266979300E-01 + 21 2.0000000000000E-01 1.8637625051628E-02 -1.0507263467707E-01 + 22 2.1000000000000E-01 1.3667058322520E-02 -1.0857824110936E-01 + 23 2.2000000000000E-01 7.5412843318327E-03 -1.1119111834026E-01 + 24 2.3000000000000E-01 2.4498549343067E-04 -1.1285632661494E-01 + 25 2.4000000000000E-01 -8.2179754522273E-03 -1.1353334041716E-01 + 26 2.5000000000000E-01 -1.7823728933435E-02 -1.1319682659510E-01 + 27 2.6000000000000E-01 -2.8527845453814E-02 -1.1183720453966E-01 + 28 2.7000000000000E-01 -4.0265067987568E-02 -1.0946097856956E-01 + 29 2.8000000000000E-01 -5.2949338079220E-02 -1.0609083581147E-01 + 30 2.9000000000000E-01 -6.6474119864881E-02 -1.0176550610738E-01 + 31 3.0000000000000E-01 -8.0713022149761E-02 -9.6539383789708E-02 + 32 3.1000000000000E-01 -9.5520714565304E-02 -9.0481914494603E-02 + 33 3.2000000000000E-01 -1.1073412974428E-01 -8.3676753488510E-02 + 34 3.3000000000000E-01 -1.2617393944864E-01 -7.6220705218914E-02 + 35 3.4000000000000E-01 -1.4164628871717E-01 -6.8222456921831E-02 + 36 3.5000000000000E-01 -1.5694476842033E-01 -5.9801122083963E-02 + 37 3.6000000000000E-01 -1.7185260316943E-01 -5.1084612325116E-02 + 38 3.7000000000000E-01 -1.8614502837245E-01 -4.2207858798197E-02 + 39 3.8000000000000E-01 -1.9959182740464E-01 -3.3310906464175E-02 + 40 3.9000000000000E-01 -2.1195999740719E-01 -2.4536906556018E-02 + 41 4.0000000000000E-01 -2.2301651017702E-01 -1.6030034170428E-02 + 42 4.1000000000000E-01 -2.3253113299460E-01 -7.9333591956754E-03 + 43 4.2000000000000E-01 -2.4027927307890E-01 -3.8669967844523E-04 + 44 4.3000000000000E-01 -2.4604480867715E-01 6.4755127614856E-03 + 45 4.4000000000000E-01 -2.4962286960361E-01 1.2526325752306E-02 + 46 4.5000000000000E-01 -2.5082253034214E-01 1.7648287804730E-02 + 47 4.6000000000000E-01 -2.4946937962016E-01 2.1735370032625E-02 + 48 4.7000000000000E-01 -2.4540793163989E-01 2.4694760320779E-02 + 49 4.8000000000000E-01 -2.3850384590186E-01 2.6448503771036E-02 + 50 4.9000000000000E-01 -2.2864592475575E-01 2.6934965092674E-02 + 51 5.0000000000000E-01 -2.1574786043820E-01 2.6110090779802E-02 + 52 5.1000000000000E-01 -1.9974970637430E-01 2.3948451411019E-02 + 53 5.2000000000000E-01 -1.8061905089160E-01 2.0444047183362E-02 + 54 5.3000000000000E-01 -1.5835187518027E-01 1.5610862818542E-02 + 55 5.4000000000000E-01 -1.3297308128446E-01 9.4831612162033E-03 + 56 5.5000000000000E-01 -1.0453668007707E-01 2.1155086344941E-03 + 57 5.6000000000000E-01 -7.3125633499344E-02 -6.4174722910978E-03 + 58 5.7000000000000E-01 -3.8851349783511E-02 -1.6021621770399E-02 + 59 5.8000000000000E-01 -1.8528348614068E-03 -2.6584030761473E-02 + 60 5.9000000000000E-01 3.7704492361853E-02 -3.7974090368325E-02 + 61 6.0000000000000E-01 7.9630308782664E-02 -5.0044791988226E-02 + 62 6.1000000000000E-01 1.2371120355456E-01 -6.2634264016313E-02 + 63 6.2000000000000E-01 1.6971278175900E-01 -7.5567527626511E-02 + 64 6.3000000000000E-01 2.1738203096579E-01 -8.8658451062811E-02 + 65 6.4000000000000E-01 2.6644992278769E-01 -1.0171187903543E-01 + 66 6.5000000000000E-01 3.1663421830214E-01 -1.1452591126194E-01 + 67 6.6000000000000E-01 3.6764244336473E-01 -1.2689430195984E-01 + 68 6.7000000000000E-01 4.1917499741257E-01 -1.3860895021608E-01 + 69 6.8000000000000E-01 4.7092835738675E-01 -1.4946244965819E-01 + 70 6.9000000000000E-01 5.2259833691915E-01 -1.5925066475370E-01 + 71 7.0000000000000E-01 5.7388335995299E-01 -1.6777530038706E-01 + 72 7.1000000000000E-01 6.2448770751468E-01 -1.7484643111791E-01 + 73 7.2000000000000E-01 6.7412469643592E-01 -1.8028495671897E-01 + 74 7.3000000000000E-01 7.2251974944185E-01 -1.8392495122600E-01 + 75 7.4000000000000E-01 7.6941331716943E-01 -1.8561587380156E-01 + 76 7.5000000000000E-01 8.1456361434796E-01 -1.8522461120910E-01 + 77 7.6000000000000E-01 8.5774913454328E-01 -1.8263732359661E-01 + 78 7.7000000000000E-01 8.9877091051284E-01 -1.7776106757937E-01 + 79 7.8000000000000E-01 9.3745449031090E-01 -1.7052517326207E-01 + 80 7.9000000000000E-01 9.7365160278241E-01 -1.6088235481979E-01 + 81 8.0000000000000E-01 1.0072414899502E+00 -1.4880953752987E-01 + 82 8.1000000000000E-01 1.0381318879833E+00 -1.3430838767091E-01 + 83 8.2000000000000E-01 1.0662596428847E+00 -1.1740553543922E-01 + 84 8.3000000000000E-01 1.0915909516950E+00 -9.8152484928225E-02 + 85 8.4000000000000E-01 1.1141212248228E+00 -7.6625209225166E-02 + 86 8.5000000000000E-01 1.1338745700094E+00 -5.2923432749532E-02 + 87 8.6000000000000E-01 1.1509029033702E+00 -2.7169607037882E-02 + 88 8.7000000000000E-01 1.1652846978415E+00 4.9240978352701E-04 + 89 8.8000000000000E-01 1.1771233841593E+00 2.9898955655427E-02 + 90 8.9000000000000E-01 1.1865454241252E+00 6.0868431394778E-02 + 91 9.0000000000000E-01 1.1936980803236E+00 9.3203410083351E-02 + 92 9.1000000000000E-01 1.1987469105784E+00 1.2669296411172E-01 + 93 9.2000000000000E-01 1.2018730192313E+00 1.6111518189483E-01 + 94 9.3000000000000E-01 1.2032701007194E+00 1.9623984354821E-01 + 95 9.4000000000000E-01 1.2031413139028E+00 2.3183122245750E-01 + 96 9.5000000000000E-01 1.2016960280798E+00 2.6765097772194E-01 + 97 9.6000000000000E-01 1.1991464836076E+00 3.0346110093278E-01 + 98 9.7000000000000E-01 1.1957044114868E+00 3.3902687968433E-01 + 99 9.8000000000000E-01 1.1915776571416E+00 3.7411983962539E-01 + 100 9.9000000000000E-01 1.1869668539259E+00 4.0852062675395E-01 + 101 1.0000000000000E+00 1.1820621915934E+00 4.4202179204497E-01 + 102 1.0100000000000E+00 1.1770403240965E+00 4.7443044137597E-01 + 103 1.0200000000000E+00 1.1720614596156E+00 5.0557071507614E-01 + 104 1.0300000000000E+00 1.1672666736999E+00 5.3528606325410E-01 + 105 1.0400000000000E+00 1.1627754838283E+00 5.6344128533888E-01 + 106 1.0500000000000E+00 1.1586837206161E+00 5.8992430497694E-01 + 107 1.0600000000000E+00 1.1550617273218E+00 6.1464765452994E-01 + 108 1.0700000000000E+00 1.1519529153104E+00 6.3754964687542E-01 + 109 1.0800000000000E+00 1.1493726987224E+00 6.5859521599882E-01 + 110 1.0900000000000E+00 1.1473078268723E+00 6.7777641191021E-01 + 111 1.1000000000000E+00 1.1457161278768E+00 6.9511253970310E-01 + 112 1.1100000000000E+00 1.1445266717827E+00 7.1064993701819E-01 + 113 1.1200000000000E+00 1.1436403560726E+00 7.2446138874244E-01 + 114 1.1300000000000E+00 1.1429309109495E+00 7.3664518240423E-01 + 115 1.1400000000000E+00 1.1422463163121E+00 7.4732381235056E-01 + 116 1.1500000000000E+00 1.1414106168820E+00 7.5664234537420E-01 + 117 1.1600000000000E+00 1.1402261166304E+00 7.6476646491303E-01 + 118 1.1700000000000E+00 1.1384759285133E+00 7.7188021523975E-01 + 119 1.1800000000000E+00 1.1359268506497E+00 7.7818347112162E-01 + 120 1.1900000000000E+00 1.1323325355253E+00 7.8388916221289E-01 + 121 1.2000000000000E+00 1.1274369146150E+00 7.8922028490413E-01 + 122 1.2100000000000E+00 1.1209778370947E+00 7.9440673742095E-01 + 123 1.2200000000000E+00 1.1126908780392E+00 7.9968201663914E-01 + 124 1.2300000000000E+00 1.1023132687962E+00 8.0527981727843E-01 + 125 1.2400000000000E+00 1.0895879000655E+00 8.1143057586462E-01 + 126 1.2500000000000E+00 1.0742673466654E+00 8.1835800305473E-01 + 127 1.2600000000000E+00 1.0561178620466E+00 8.2627564859578E-01 + 128 1.2700000000000E+00 1.0349232903340E+00 8.3538354331968E-01 + 129 1.2800000000000E+00 1.0104888440525E+00 8.4586496215210E-01 + 130 1.2900000000000E+00 9.8264469671770E-01 8.5788335114711E-01 + 131 1.3000000000000E+00 9.5124934115110E-01 8.7157946003532E-01 + 132 1.3100000000000E+00 9.1619266668700E-01 8.8706871972600E-01 + 133 1.3200000000000E+00 8.7739871134190E-01 9.0443890165578E-01 + 134 1.3300000000000E+00 8.3482804852123E-01 9.2374809282378E-01 + 135 1.3400000000000E+00 7.8847977186185E-01 9.4502301686964E-01 + 136 1.3500000000000E+00 7.3839304633482E-01 9.6825772764703E-01 + 137 1.3600000000000E+00 6.8464819868518E-01 9.9341269748984E-01 + 138 1.3700000000000E+00 6.2736732565523E-01 1.0204143177659E+00 + 139 1.3800000000000E+00 5.6671440408884E-01 1.0491548244817E+00 + 140 1.3900000000000E+00 5.0289489295456E-01 1.0794926566356E+00 + 141 1.4000000000000E+00 4.3615482340259E-01 1.1112532498379E+00 + 142 1.4100000000000E+00 3.6677937922619E-01 1.1442302624066E+00 + 143 1.4200000000000E+00 2.9509097631907E-01 1.1781872258599E+00 + 144 1.4300000000000E+00 2.2144685593879E-01 1.2128596064668E+00 + 145 1.4400000000000E+00 1.4623621268450E-01 1.2479572593542E+00 + 146 1.4500000000000E+00 6.9876883965658E-02 1.2831672517157E+00 + 147 1.4600000000000E+00 -7.1883665937190E-03 1.3181570268917E+00 + 148 1.4700000000000E+00 -8.4495934109491E-02 1.3525778766616E+00 + 149 1.4800000000000E+00 -1.6156578314722E-01 1.3860686849806E+00 + 150 1.4900000000000E+00 -2.3790613716809E-01 1.4182599026983E+00 + 151 1.5000000000000E+00 -3.1301839579664E-01 1.4487777095409E+00 + 152 1.5100000000000E+00 -3.8640222568218E-01 1.4772483168947E+00 + 153 1.5200000000000E+00 -4.5756076802719E-01 1.5033023626933E+00 + 154 1.5300000000000E+00 -5.2600590381452E-01 1.5265793480492E+00 + 155 1.5400000000000E+00 -5.9126351641844E-01 1.5467320641935E+00 + 156 1.5500000000000E+00 -6.5287869063882E-01 1.5634309578062E+00 + 157 1.5600000000000E+00 -7.1042078727687E-01 1.5763683829572E+00 + 158 1.5700000000000E+00 -7.6348833317442E-01 1.5852626886273E+00 + 159 1.5800000000000E+00 -8.1171366816437E-01 1.5898620921410E+00 + 160 1.5900000000000E+00 -8.5476729261153E-01 1.5899482907999E+00 + 161 1.6000000000000E+00 -8.9236186214186E-01 1.5853397665502E+00 + 162 1.6100000000000E+00 -9.2425577973096E-01 1.5758947416050E+00 + 163 1.6200000000000E+00 -9.5025633951191E-01 1.5615137465584E+00 + 164 1.6300000000000E+00 -9.7022238142921E-01 1.5421417666258E+00 + 165 1.6400000000000E+00 -9.8406642112848E-01 1.5177699361599E+00 + 166 1.6500000000000E+00 -9.9175622522692E-01 1.4884367565244E+00 + 167 1.6600000000000E+00 -9.9331580822361E-01 1.4542288176325E+00 + 168 1.6700000000000E+00 -9.8882583376341E-01 1.4152810089759E+00 + 169 1.6800000000000E+00 -9.7842340966356E-01 1.3717762116816E+00 + 170 1.6900000000000E+00 -9.6230127297789E-01 1.3239444689856E+00 + 171 1.7000000000000E+00 -9.4070636832662E-01 1.2720616384397E+00 + 172 1.7100000000000E+00 -9.1393782967989E-01 1.2164475350868E+00 + 173 1.7200000000000E+00 -8.8234438266779E-01 1.1574635807000E+00 + 174 1.7300000000000E+00 -8.4632119121563E-01 1.0955099798940E+00 + 175 1.7400000000000E+00 -8.0630617879186E-01 1.0310224494310E+00 + 176 1.7500000000000E+00 -7.6277586073492E-01 9.6446853228353E-01 + 177 1.7600000000000E+00 -7.1624072989748E-01 8.9634353291696E-01 + 178 1.7700000000000E+00 -6.6724024318180E-01 8.2716611476997E-01 + 179 1.7800000000000E+00 -6.1633746133891E-01 7.5747360497771E-01 + 180 1.7900000000000E+00 -5.6411339861788E-01 6.8781705494319E-01 + 181 1.8000000000000E+00 -5.1116114245251E-01 6.1875610847059E-01 + 182 1.8100000000000E+00 -4.5807980624056E-01 5.5085373138829E-01 + 183 1.8200000000000E+00 -4.0546837678240E-01 4.8467085128566E-01 + 184 1.8300000000000E+00 -3.5391955582456E-01 4.2076102485343E-01 + 185 1.8400000000000E+00 -3.0401353002782E-01 3.5966487612878E-01 + 186 1.8500000000000E+00 -2.5631187752900E-01 3.0190461594386E-01 + 187 1.8600000000000E+00 -2.1135381630777E-01 2.4798167459996E-01 + 188 1.8700000000000E+00 -1.6965049781578E-01 1.9837131518899E-01 + 189 1.8800000000000E+00 -1.3167245017664E-01 1.5350792134018E-01 + 190 1.8900000000000E+00 -9.7849074849526E-02 1.1378786022816E-01 + 191 1.9000000000000E+00 -6.8564234590286E-02 7.9565667633433E-02 + 192 1.9100000000000E+00 -4.4152243907078E-02 5.1150583225683E-02 + 193 1.9200000000000E+00 -2.4902826628267E-02 2.8813302764518E-02 + 194 1.9300000000000E+00 -1.0976118325706E-02 1.2688635723805E-02 + 195 1.9400000000000E+00 -2.7485814407191E-03 3.1758001975503E-03 + 196 1.9500000000000E+00 2.6288052426677E-05 -3.0443901718058E-05 + 197 1.9600000000000E+00 4.8351689568342E-05 -5.5848044296363E-05 + 198 1.9700 -0. 0. + 199 1.9800 0. -0. + 200 1.9900 0. -0. + 201 2.0000 0. 0. + 202 2.0100 0. 0. + 203 2.0200 0. 0. + 204 2.0300 0. 0. + 205 2.0400 0. 0. + 206 2.0500 0. 0. + 207 2.0600 0. 0. + 208 2.0700 0. 0. + 209 2.0800 0. 0. + 210 2.0900 0. 0. + 211 2.1000 0. 0. + 212 2.1100 0. 0. + 213 2.1200 0. 0. + 214 2.1300 0. 0. + 215 2.1400 0. 0. + 216 2.1500 0. 0. + 217 2.1600 0. 0. + 218 2.1700 0. 0. + 219 2.1800 0. 0. + 220 2.1900 0. 0. + 221 2.2000 0. 0. + 222 2.2100 0. 0. + 223 2.2200 0. 0. + 224 2.2300 0. 0. + 225 2.2400 0. 0. + 226 2.2500 0. 0. + 227 2.2600 0. 0. + 228 2.2700 0. 0. + 229 2.2800 0. 0. + 230 2.2900 0. 0. + 231 2.3000 0. 0. + 232 2.3100 0. 0. + 233 2.3200 0. 0. + 234 2.3300 0. 0. + 235 2.3400 0. 0. + 236 2.3500 0. 0. + 237 2.3600 0. 0. + 238 2.3700 0. 0. + 239 2.3800 0. 0. + 240 2.3900 0. 0. + 241 2.4000 0. 0. + 242 2.4100 0. 0. + 243 2.4200 0. 0. + 244 2.4300 0. 0. + 245 2.4400 0. 0. + 246 2.4500 0. 0. + 247 2.4600 0. 0. + 248 2.4700 0. 0. + 249 2.4800 0. 0. + 250 2.4900 0. 0. + 251 2.5000 0. 0. + 252 2.5100 0. 0. + 253 2.5200 0. 0. + 254 2.5300 0. 0. + 255 2.5400 0. 0. + 256 2.5500 0. 0. + 257 2.5600 0. 0. + 258 2.5700 0. 0. + 259 2.5800 0. 0. + 260 2.5900 0. 0. + 261 2.6000 0. 0. + 262 2.6100 0. 0. + 263 2.6200 0. 0. + 264 2.6300 0. 0. + 265 2.6400 0. 0. + 266 2.6500 0. 0. + 267 2.6600 0. 0. + 268 2.6700 0. 0. + 269 2.6800 0. 0. + 270 2.6900 0. 0. + 271 2.7000 0. 0. + 272 2.7100 0. 0. + 273 2.7200 0. 0. + 274 2.7300 0. 0. + 275 2.7400 0. 0. + 276 2.7500 0. 0. + 277 2.7600 0. 0. + 278 2.7700 0. 0. + 279 2.7800 0. 0. + 280 2.7900 0. 0. + 281 2.8000 0. 0. + 282 2.8100 0. 0. + 283 2.8200 0. 0. + 284 2.8300 0. 0. + 285 2.8400 0. 0. + 286 2.8500 0. 0. + 287 2.8600 0. 0. + 288 2.8700 0. 0. + 289 2.8800 0. 0. + 290 2.8900 0. 0. + 291 2.9000 0. 0. + 292 2.9100 0. 0. + 293 2.9200 0. 0. + 294 2.9300 0. 0. + 295 2.9400 0. 0. + 296 2.9500 0. 0. + 297 2.9600 0. 0. + 298 2.9700 0. 0. + 299 2.9800 0. 0. + 300 2.9900 0. 0. + 301 3.0000 0. 0. + 302 3.0100 0. 0. + 303 3.0200 0. 0. + 304 3.0300 0. 0. + 305 3.0400 0. 0. + 306 3.0500 0. 0. + 307 3.0600 0. 0. + 308 3.0700 0. 0. + 309 3.0800 0. 0. + 310 3.0900 0. 0. + 311 3.1000 0. 0. + 312 3.1100 0. 0. + 313 3.1200 0. 0. + 314 3.1300 0. 0. + 315 3.1400 0. 0. + 316 3.1500 0. 0. + 317 3.1600 0. 0. + 318 3.1700 0. 0. + 319 3.1800 0. 0. + 320 3.1900 0. 0. + 321 3.2000 0. 0. + 322 3.2100 0. 0. + 323 3.2200 0. 0. + 324 3.2300 0. 0. + 325 3.2400 0. 0. + 326 3.2500 0. 0. + 327 3.2600 0. 0. + 328 3.2700 0. 0. + 329 3.2800 0. 0. + 330 3.2900 0. 0. + 331 3.3000 0. 0. + 332 3.3100 0. 0. + 333 3.3200 0. 0. + 334 3.3300 0. 0. + 335 3.3400 0. 0. + 336 3.3500 0. 0. + 337 3.3600 0. 0. + 338 3.3700 0. 0. + 339 3.3800 0. 0. + 340 3.3900 0. 0. + 341 3.4000 0. 0. + 342 3.4100 0. 0. + 343 3.4200 0. 0. + 344 3.4300 0. 0. + 345 3.4400 0. 0. + 346 3.4500 0. 0. + 347 3.4600 0. 0. + 348 3.4700 0. 0. + 349 3.4800 0. 0. + 350 3.4900 0. 0. + 351 3.5000 0. 0. + 352 3.5100 0. 0. + 353 3.5200 0. 0. + 354 3.5300 0. 0. + 355 3.5400 0. 0. + 356 3.5500 0. 0. + 357 3.5600 0. 0. + 358 3.5700 0. 0. + 359 3.5800 0. 0. + 360 3.5900 0. 0. + 361 3.6000 0. 0. + 362 3.6100 0. 0. + 363 3.6200 0. 0. + 364 3.6300 0. 0. + 365 3.6400 0. 0. + 366 3.6500 0. 0. + 367 3.6600 0. 0. + 368 3.6700 0. 0. + 369 3.6800 0. 0. + 370 3.6900 0. 0. + 371 3.7000 0. 0. + 372 3.7100 0. 0. + 373 3.7200 0. 0. + 374 3.7300 0. 0. + 375 3.7400 0. 0. + 376 3.7500 0. 0. + 377 3.7600 0. 0. + 378 3.7700 0. 0. + 379 3.7800 0. 0. + 380 3.7900 0. 0. + 381 3.8000 0. 0. + 382 3.8100 0. 0. + 383 3.8200 0. 0. + 384 3.8300 0. 0. + 385 3.8400 0. 0. + 386 3.8500 0. 0. + 387 3.8600 0. 0. + 388 3.8700 0. 0. + 389 3.8800 0. 0. + 390 3.8900 0. 0. + 391 3.9000 0. 0. + 392 3.9100 0. 0. + 393 3.9200 0. 0. + 394 3.9300 0. 0. + 395 3.9400 0. 0. + 396 3.9500 0. 0. + 397 3.9600 0. 0. + 398 3.9700 0. 0. + 399 3.9800 0. 0. + 400 3.9900 0. 0. + 401 4.0000 0. 0. + 402 4.0100 0. 0. + 403 4.0200 0. 0. + 404 4.0300 0. 0. + 405 4.0400 0. 0. + 406 4.0500 0. 0. + 407 4.0600 0. 0. + 408 4.0700 0. 0. + 409 4.0800 0. 0. + 410 4.0900 0. 0. + 411 4.1000 0. 0. + 412 4.1100 0. 0. + 413 4.1200 0. 0. + 414 4.1300 0. 0. + 415 4.1400 0. 0. + 416 4.1500 0. 0. + 417 4.1600 0. 0. + 418 4.1700 0. 0. + 419 4.1800 0. 0. + 420 4.1900 0. 0. + 421 4.2000 0. 0. + 422 4.2100 0. 0. + 423 4.2200 0. 0. + 424 4.2300 0. 0. + 425 4.2400 0. 0. + 426 4.2500 0. 0. + 427 4.2600 0. 0. + 428 4.2700 0. 0. + 429 4.2800 0. 0. + 430 4.2900 0. 0. + 431 4.3000 0. 0. + 432 4.3100 0. 0. + 433 4.3200 0. 0. + 434 4.3300 0. 0. + 435 4.3400 0. 0. + 436 4.3500 0. 0. + 437 4.3600 0. 0. + 438 4.3700 0. 0. + 439 4.3800 0. 0. + 440 4.3900 0. 0. + 441 4.4000 0. 0. + 442 4.4100 0. 0. + 443 4.4200 0. 0. + 444 4.4300 0. 0. + 445 4.4400 0. 0. + 446 4.4500 0. 0. + 447 4.4600 0. 0. + 448 4.4700 0. 0. + 449 4.4800 0. 0. + 450 4.4900 0. 0. + 451 4.5000 0. 0. + 452 4.5100 0. 0. + 453 4.5200 0. 0. + 454 4.5300 0. 0. + 455 4.5400 0. 0. + 456 4.5500 0. 0. + 457 4.5600 0. 0. + 458 4.5700 0. 0. + 459 4.5800 0. 0. + 460 4.5900 0. 0. + 461 4.6000 0. 0. + 462 4.6100 0. 0. + 463 4.6200 0. 0. + 464 4.6300 0. 0. + 465 4.6400 0. 0. + 466 4.6500 0. 0. + 467 4.6600 0. 0. + 468 4.6700 0. 0. + 469 4.6800 0. 0. + 470 4.6900 0. 0. + 471 4.7000 0. 0. + 472 4.7100 0. 0. + 473 4.7200 0. 0. + 474 4.7300 0. 0. + 475 4.7400 0. 0. + 476 4.7500 0. 0. + 477 4.7600 0. 0. + 478 4.7700 0. 0. + 479 4.7800 0. 0. + 480 4.7900 0. 0. + 481 4.8000 0. 0. + 482 4.8100 0. 0. + 483 4.8200 0. 0. + 484 4.8300 0. 0. + 485 4.8400 0. 0. + 486 4.8500 0. 0. + 487 4.8600 0. 0. + 488 4.8700 0. 0. + 489 4.8800 0. 0. + 490 4.8900 0. 0. + 491 4.9000 0. 0. + 492 4.9100 0. 0. + 493 4.9200 0. 0. + 494 4.9300 0. 0. + 495 4.9400 0. 0. + 496 4.9500 0. 0. + 497 4.9600 0. 0. + 498 4.9700 0. 0. + 499 4.9800 0. 0. + 500 4.9900 0. 0. + 501 5.0000 0. 0. + 502 5.0100 0. 0. + 503 5.0200 0. 0. + 504 5.0300 0. 0. + 505 5.0400 0. 0. + 506 5.0500 0. 0. + 507 5.0600 0. 0. + 508 5.0700 0. 0. + 509 5.0800 0. 0. + 510 5.0900 0. 0. + 511 5.1000 0. 0. + 512 5.1100 0. 0. + 513 5.1200 0. 0. + 514 5.1300 0. 0. + 515 5.1400 0. 0. + 516 5.1500 0. 0. + 517 5.1600 0. 0. + 518 5.1700 0. 0. + 519 5.1800 0. 0. + 520 5.1900 0. 0. + 521 5.2000 0. 0. + 522 5.2100 0. 0. + 523 5.2200 0. 0. + 524 5.2300 0. 0. + 525 5.2400 0. 0. + 526 5.2500 0. 0. + 527 5.2600 0. 0. + 528 5.2700 0. 0. + 529 5.2800 0. 0. + 530 5.2900 0. 0. + 531 5.3000 0. 0. + 532 5.3100 0. 0. + 533 5.3200 0. 0. + 534 5.3300 0. 0. + 535 5.3400 0. 0. + 536 5.3500 0. 0. + 537 5.3600 0. 0. + 538 5.3700 0. 0. + 539 5.3800 0. 0. + 540 5.3900 0. 0. + 541 5.4000 0. 0. + 542 5.4100 0. 0. + 543 5.4200 0. 0. + 544 5.4300 0. 0. + 545 5.4400 0. 0. + 546 5.4500 0. 0. + 547 5.4600 0. 0. + 548 5.4700 0. 0. + 549 5.4800 0. 0. + 550 5.4900 0. 0. + 551 5.5000 0. 0. + 552 5.5100 0. 0. + 553 5.5200 0. 0. + 554 5.5300 0. 0. + 555 5.5400 0. 0. + 556 5.5500 0. 0. + 557 5.5600 0. 0. + 558 5.5700 0. 0. + 559 5.5800 0. 0. + 560 5.5900 0. 0. + 561 5.6000 0. 0. + 562 5.6100 0. 0. + 563 5.6200 0. 0. + 564 5.6300 0. 0. + 565 5.6400 0. 0. + 566 5.6500 0. 0. + 567 5.6600 0. 0. + 568 5.6700 0. 0. + 569 5.6800 0. 0. + 570 5.6900 0. 0. + 571 5.7000 0. 0. + 572 5.7100 0. 0. + 573 5.7200 0. 0. + 574 5.7300 0. 0. + 575 5.7400 0. 0. + 576 5.7500 0. 0. + 577 5.7600 0. 0. + 578 5.7700 0. 0. + 579 5.7800 0. 0. + 580 5.7900 0. 0. + 581 5.8000 0. 0. + 582 5.8100 0. 0. + 583 5.8200 0. 0. + 584 5.8300 0. 0. + 585 5.8400 0. 0. + 586 5.8500 0. 0. + 587 5.8600 0. 0. + 588 5.8700 0. 0. + 589 5.8800 0. 0. + 590 5.8900 0. 0. + 591 5.9000 0. 0. + 592 5.9100 0. 0. + 593 5.9200 0. 0. + 594 5.9300 0. 0. + 595 5.9400 0. 0. + 596 5.9500 0. 0. + 597 5.9600 0. 0. + 598 5.9700 0. 0. + 599 5.9800 0. 0. + 600 5.9900 0. 0. + 2 -2.9159785658699E+00 -4.7574726963570E-01 + 1 0.0000000000000E+00 -4.4872391479628E-10 9.6014946839550E-10 + 2 1.0000000000000E-02 1.0682717887143E-05 -2.2508883245372E-06 + 3 2.0000000000000E-02 8.5470324349640E-05 -1.8106420365262E-05 + 4 3.0000000000000E-02 2.8850934902043E-04 -6.1664894798847E-05 + 5 4.0000000000000E-02 6.8402372543789E-04 -1.4799837788900E-04 + 6 5.0000000000000E-02 1.3363389144656E-03 -2.9360598172708E-04 + 7 6.0000000000000E-02 2.3098888590982E-03 -5.1682751244006E-04 + 8 7.0000000000000E-02 3.6692005846669E-03 -8.3820542699521E-04 + 9 8.0000000000000E-02 5.4788517071846E-03 -1.2807839973802E-03 + 10 9.0000000000000E-02 7.8033966592136E-03 -1.8703357506983E-03 + 11 1.0000000000000E-01 1.0707258078248E-02 -2.6355066141221E-03 + 12 1.1000000000000E-01 1.4254580516384E-02 -3.6078727215827E-03 + 13 1.2000000000000E-01 1.8509044410200E-02 -4.8219035095550E-03 + 14 1.3000000000000E-01 2.3533639083049E-02 -6.3148275139877E-03 + 15 1.4000000000000E-01 2.9390394424398E-02 -8.1263991497761E-03 + 16 1.5000000000000E-01 3.6140071787705E-02 -1.0298566676615E-02 + 17 1.6000000000000E-01 4.3841815554186E-02 -1.2875043498086E-02 + 18 1.7000000000000E-01 5.2552767709534E-02 -1.5900786871904E-02 + 19 1.8000000000000E-01 6.2327648658168E-02 -1.9421389994648E-02 + 20 1.9000000000000E-01 7.3218308340415E-02 -2.3482395232850E-02 + 21 2.0000000000000E-01 8.5273252506636E-02 -2.8128537971474E-02 + 22 2.1000000000000E-01 9.8537149725299E-02 -3.3402932111847E-02 + 23 2.2000000000000E-01 1.1305032534601E-01 -3.9346209645917E-02 + 24 2.3000000000000E-01 1.2884824919162E-01 -4.5995627937066E-02 + 25 2.4000000000000E-01 1.4596102420559E-01 -5.3384159327851E-02 + 26 2.5000000000000E-01 1.6441288362207E-01 -6.1539578452525E-02 + 27 2.6000000000000E-01 1.8422170445049E-01 -7.0483563142115E-02 + 28 2.7000000000000E-01 2.0539854516705E-01 -8.0230825060527E-02 + 29 2.8000000000000E-01 2.2794721547990E-01 -9.0788286194397E-02 + 30 2.9000000000000E-01 2.5186388588100E-01 -1.0215431703419E-01 + 31 3.0000000000000E-01 2.7713674441562E-01 -1.1431805173012E-01 + 32 3.1000000000000E-01 3.0374570769383E-01 -1.2725879469015E-01 + 33 3.2000000000000E-01 3.3166219264028E-01 -1.4094553201726E-01 + 34 3.3000000000000E-01 3.6084895483655E-01 -1.5533655987490E-01 + 35 3.4000000000000E-01 3.9125999856193E-01 -1.7037924033839E-01 + 36 3.5000000000000E-01 4.2284056279454E-01 -1.8600989356100E-01 + 37 3.6000000000000E-01 4.5552718650548E-01 -2.0215383317774E-01 + 38 3.7000000000000E-01 4.8924785557946E-01 -2.1872554981862E-01 + 39 3.8000000000000E-01 5.2392223263775E-01 -2.3562904543471E-01 + 40 3.9000000000000E-01 5.5946196994130E-01 -2.5275831888871E-01 + 41 4.0000000000000E-01 5.9577110442784E-01 -2.6999800096087E-01 + 42 4.1000000000000E-01 6.3274653280433E-01 -2.8722413460625E-01 + 43 4.2000000000000E-01 6.7027856349201E-01 -3.0430509400699E-01 + 44 4.3000000000000E-01 7.0825154112311E-01 -3.2110263373006E-01 + 45 4.4000000000000E-01 7.4654453823189E-01 -3.3747305716063E-01 + 46 4.5000000000000E-01 7.8503210778600E-01 -3.5326849137111E-01 + 47 4.6000000000000E-01 8.2358508928167E-01 -3.6833825373666E-01 + 48 4.7000000000000E-01 8.6207146029299E-01 -3.8253029395112E-01 + 49 4.8000000000000E-01 9.0035722463604E-01 -3.9569269366181E-01 + 50 4.9000000000000E-01 9.3830732769326E-01 -4.0767520475107E-01 + 51 5.0000000000000E-01 9.7578658895445E-01 -4.1833080636958E-01 + 52 5.1000000000000E-01 1.0126606414760E+00 -4.2751726018844E-01 + 53 5.2000000000000E-01 1.0487968677457E+00 -4.3509864299751E-01 + 54 5.3000000000000E-01 1.0840653213739E+00 -4.4094683574517E-01 + 55 5.4000000000000E-01 1.1183396241103E+00 -4.4494294839501E-01 + 56 5.5000000000000E-01 1.1514978279193E+00 -4.4697866056623E-01 + 57 5.6000000000000E-01 1.1834232322180E+00 -4.4695745882341E-01 + 58 5.7000000000000E-01 1.2140051469073E+00 -4.4479575267651E-01 + 59 5.8000000000000E-01 1.2431395924779E+00 -4.4042385283029E-01 + 60 5.9000000000000E-01 1.2707299292624E+00 -4.3378679696454E-01 + 61 6.0000000000000E-01 1.2966874088059E+00 -4.2484501030924E-01 + 62 6.1000000000000E-01 1.3209316413387E+00 -4.1357479047603E-01 + 63 6.2000000000000E-01 1.3433909744367E+00 -3.9996860838767E-01 + 64 6.3000000000000E-01 1.3640027791340E+00 -3.8403521967792E-01 + 65 6.4000000000000E-01 1.3827136409918E+00 -3.6579958357827E-01 + 66 6.5000000000000E-01 1.3994794549105E+00 -3.4530258902843E-01 + 67 6.6000000000000E-01 1.4142654237775E+00 -3.2260059050257E-01 + 68 6.7000000000000E-01 1.4270459623555E+00 -2.9776475879429E-01 + 69 6.8000000000000E-01 1.4378045091142E+00 -2.7088025470740E-01 + 70 6.9000000000000E-01 1.4465332499719E+00 -2.4204523621684E-01 + 71 7.0000000000000E-01 1.4532327591292E+00 -2.1136971215420E-01 + 72 7.1000000000000E-01 1.4579115633157E+00 -1.7897425779603E-01 + 73 7.2000000000000E-01 1.4605856368297E+00 -1.4498860985540E-01 + 74 7.3000000000000E-01 1.4612778357006E+00 -1.0955016026275E-01 + 75 7.4000000000000E-01 1.4600172801377E+00 -7.2802369740434E-02 + 76 7.5000000000000E-01 1.4568386951303E+00 -3.4893123500723E-02 + 77 7.6000000000000E-01 1.4517817196239E+00 4.0269475958820E-03 + 78 7.7000000000000E-01 1.4448901951030E+00 4.3806156412207E-02 + 79 7.8000000000000E-01 1.4362114446591E+00 8.4293435103456E-02 + 80 7.9000000000000E-01 1.4257955537057E+00 1.2533997258568E-01 + 81 8.0000000000000E-01 1.4136946634194E+00 1.6680079000165E-01 + 82 8.1000000000000E-01 1.3999622877373E+00 2.0853623103770E-01 + 83 8.2000000000000E-01 1.3846526643242E+00 2.5041334505203E-01 + 84 8.3000000000000E-01 1.3678201493568E+00 2.9230714242255E-01 + 85 8.4000000000000E-01 1.3495186652421E+00 3.3410170329079E-01 + 86 8.5000000000000E-01 1.3298012095236E+00 3.7569112294668E-01 + 87 8.6000000000000E-01 1.3087194322345E+00 4.1698027943857E-01 + 88 8.7000000000000E-01 1.2863232878409E+00 4.5788541157325E-01 + 89 8.8000000000000E-01 1.2626607667077E+00 4.9833449825484E-01 + 90 8.9000000000000E-01 1.2377777097230E+00 5.3826743306201E-01 + 91 9.0000000000000E-01 1.2117177083555E+00 5.7763599103665E-01 + 92 9.1000000000000E-01 1.1845220910133E+00 6.1640358781063E-01 + 93 9.2000000000000E-01 1.1562299951464E+00 6.5454483438503E-01 + 94 9.3000000000000E-01 1.1268785230980E+00 6.9204489405024E-01 + 95 9.4000000000000E-01 1.0965029783009E+00 7.2889865104981E-01 + 96 9.5000000000000E-01 1.0651371770388E+00 7.6510970359853E-01 + 97 9.6000000000000E-01 1.0328138296826E+00 8.0068919671998E-01 + 98 9.7000000000000E-01 9.9956498407940E-01 8.3565451302663E-01 + 99 9.8000000000000E-01 9.6542252264209E-01 8.7002784198660E-01 + 100 9.9000000000000E-01 9.3041870367797E-01 9.0383465036315E-01 + 101 1.0000000000000E+00 8.9458673661607E-01 9.3710207834566E-01 + 102 1.0100000000000E+00 8.5796138006887E-01 9.6985728737814E-01 + 103 1.0200000000000E+00 8.2057955109895E-01 1.0021257868126E+00 + 104 1.0300000000000E+00 7.8248093366990E-01 1.0339297672435E+00 + 105 1.0400000000000E+00 7.4370857405021E-01 1.0652864687040E+00 + 106 1.0500000000000E+00 7.0430945091315E-01 1.0962066118140E+00 + 107 1.0600000000000E+00 6.6433500803951E-01 1.1266929194578E+00 + 108 1.0700000000000E+00 6.2384163788042E-01 1.1567387556417E+00 + 109 1.0800000000000E+00 5.8289110477564E-01 1.1863269068435E+00 + 110 1.0900000000000E+00 5.4155089733791E-01 1.2154285294316E+00 + 111 1.1000000000000E+00 4.9989450040305E-01 1.2440022846239E+00 + 112 1.1100000000000E+00 4.5800157799388E-01 1.2719936799956E+00 + 113 1.1200000000000E+00 4.1595805994147E-01 1.2993346337718E+00 + 114 1.1300000000000E+00 3.7385612613639E-01 1.3259432750744E+00 + 115 1.1400000000000E+00 3.3179408382199E-01 1.3517239899972E+00 + 116 1.1500000000000E+00 2.8987613488055E-01 1.3765677198767E+00 + 117 1.1600000000000E+00 2.4821203166977E-01 1.4003525144795E+00 + 118 1.1700000000000E+00 2.0691662162923E-01 1.4229443390750E+00 + 119 1.1800000000000E+00 1.6610928256344E-01 1.4441981305652E+00 + 120 1.1900000000000E+00 1.2591325219751E-01 1.4639590940552E+00 + 121 1.2000000000000E+00 8.6454857275386E-02 1.4820642275106E+00 + 122 1.2100000000000E+00 4.7862649088425E-02 1.4983440585495E+00 + 123 1.2200000000000E+00 1.0266453884876E-02 1.5126245739496E+00 + 124 1.2300000000000E+00 -2.6203651934293E-02 1.5247293192453E+00 + 125 1.2400000000000E+00 -6.1418430576078E-02 1.5344816428186E+00 + 126 1.2500000000000E+00 -9.5250623104683E-02 1.5417070562483E+00 + 127 1.2600000000000E+00 -1.2757612765828E-01 1.5462356803988E+00 + 128 1.2700000000000E+00 -1.5827520122349E-01 1.5479047448284E+00 + 129 1.2800000000000E+00 -1.8723366986382E-01 1.5465611066322E+00 + 130 1.2900000000000E+00 -2.1434413180044E-01 1.5420637538190E+00 + 131 1.3000000000000E+00 -2.3950713745398E-01 1.5342862577718E+00 + 132 1.3100000000000E+00 -2.6263233048618E-01 1.5231191392883E+00 + 133 1.3200000000000E+00 -2.8363953402645E-01 1.5084721131265E+00 + 134 1.3300000000000E+00 -3.0245976663900E-01 1.4902761769153E+00 + 135 1.3400000000000E+00 -3.1903617317472E-01 1.4684855117032E+00 + 136 1.3500000000000E+00 -3.3332485645399E-01 1.4430791633149E+00 + 137 1.3600000000000E+00 -3.4529559673153E-01 1.4140624760212E+00 + 138 1.3700000000000E+00 -3.5493244710069E-01 1.3814682528177E+00 + 139 1.3800000000000E+00 -3.6223419437208E-01 1.3453576197661E+00 + 140 1.3900000000000E+00 -3.6721467651105E-01 1.3058205753930E+00 + 141 1.4000000000000E+00 -3.6990294939913E-01 1.2629762099593E+00 + 142 1.4100000000000E+00 -3.7034329750797E-01 1.2169725835484E+00 + 143 1.4200000000000E+00 -3.6859508497753E-01 1.1679862562191E+00 + 144 1.4300000000000E+00 -3.6473244557915E-01 1.1162214679468E+00 + 145 1.4400000000000E+00 -3.5884381208238E-01 1.0619089706573E+00 + 146 1.4500000000000E+00 -3.5103128758999E-01 1.0053045192359E+00 + 147 1.4600000000000E+00 -3.4140986347007E-01 9.4668703300792E-01 + 148 1.4700000000000E+00 -3.3010649051906E-01 8.8635644365220E-01 + 149 1.4800000000000E+00 -3.1725901194828E-01 8.2463124985668E-01 + 150 1.4900000000000E+00 -3.0301496865087E-01 7.6184580315361E-01 + 151 1.5000000000000E+00 -2.8753028895810E-01 6.9834735323248E-01 + 152 1.5100000000000E+00 -2.7096787670350E-01 6.3449288456187E-01 + 153 1.5200000000000E+00 -2.5349611286260E-01 5.7064577931313E-01 + 154 1.5300000000000E+00 -2.3528728730319E-01 5.0717234432409E-01 + 155 1.5400000000000E+00 -2.1651597824153E-01 4.4443824211219E-01 + 156 1.5500000000000E+00 -1.9735739784541E-01 3.8280486773054E-01 + 157 1.5600000000000E+00 -1.7798572303807E-01 3.2262571451371E-01 + 158 1.5700000000000E+00 -1.5857243092754E-01 2.6424277246619E-01 + 159 1.5800000000000E+00 -1.3928465840809E-01 2.0798300318960E-01 + 160 1.5900000000000E+00 -1.2028360534946E-01 1.5415493481730E-01 + 161 1.6000000000000E+00 -1.0172300040562E-01 1.0304541942773E-01 + 162 1.6100000000000E+00 -8.3747647840742E-02 5.4916593849292E-02 + 163 1.6200000000000E+00 -6.6492072892564E-02 1.0003082663661E-02 + 164 1.6300000000000E+00 -5.0079282080133E-02 -3.1490520417598E-02 + 165 1.6400000000000E+00 -3.4619653534504E-02 -6.9391859741300E-02 + 166 1.6500000000000E+00 -2.0209970888541E-02 -1.0356268399419E-01 + 167 1.6600000000000E+00 -6.9326125422759E-03 -1.3390034608900E-01 + 168 1.6700000000000E+00 5.1450937684539E-03 -1.6033891552351E-01 + 169 1.6800000000000E+00 1.5971343200500E-02 -1.8284988674460E-01 + 170 1.6900000000000E+00 2.5510147072134E-02 -2.0144247196360E-01 + 171 1.7000000000000E+00 3.3741443644969E-02 -2.1616347197014E-01 + 172 1.7100000000000E+00 4.0661025180037E-02 -2.2709672371639E-01 + 173 1.7200000000000E+00 4.6280282345407E-02 -2.3436212872176E-01 + 174 1.7300000000000E+00 5.0625769366793E-02 -2.3811427161246E-01 + 175 1.7400000000000E+00 5.3738595594019E-02 -2.3854064329135E-01 + 176 1.7500000000000E+00 5.5673651377155E-02 -2.3585948826906E-01 + 177 1.7600000000000E+00 5.6498678268280E-02 -2.3031730049017E-01 + 178 1.7700000000000E+00 5.6293195574249E-02 -2.2218599652882E-01 + 179 1.7800000000000E+00 5.5147297143536E-02 -2.1175979921637E-01 + 180 1.7900000000000E+00 5.3160333953361E-02 -1.9935186855067E-01 + 181 1.8000000000000E+00 5.0439499600931E-02 -1.8529072027811E-01 + 182 1.8100000000000E+00 4.7098336948350E-02 -1.6991647482505E-01 + 183 1.8200000000000E+00 4.3255186881937E-02 -1.5357697754005E-01 + 184 1.8300000000000E+00 3.9031574875922E-02 -1.3662384938844E-01 + 185 1.8400000000000E+00 3.4550617260957E-02 -1.1940828713632E-01 + 186 1.8500000000000E+00 2.9935070408265E-02 -1.0227613402298E-01 + 187 1.8600000000000E+00 2.5303637614343E-02 -8.5561920316439E-02 + 188 1.8700000000000E+00 2.0770306591763E-02 -6.9586075877414E-02 + 189 1.8800000000000E+00 1.6449762334267E-02 -5.4656545024692E-02 + 190 1.8900000000000E+00 1.2449531002761E-02 -4.1059344616364E-02 + 191 1.9000000000000E+00 8.8686933437633E-03 -2.9055478478775E-02 + 192 1.9100000000000E+00 5.7967295264727E-03 -1.8878152158149E-02 + 193 1.9200000000000E+00 3.3137135277579E-03 -1.0734117043229E-02 + 194 1.9300000000000E+00 1.4781230253499E-03 -4.7654269484593E-03 + 195 1.9400000000000E+00 3.7424531802422E-04 -1.2013010593677E-03 + 196 1.9500000000000E+00 -3.6454342297712E-06 1.1643231976233E-05 + 197 1.9600000000000E+00 -6.6837132764144E-06 2.1330713101699E-05 + 198 1.9700 0. -0. + 199 1.9800 -0. 0. + 200 1.9900 -0. 0. + 201 2.0000 0. 0. + 202 2.0100 0. 0. + 203 2.0200 0. 0. + 204 2.0300 0. 0. + 205 2.0400 0. 0. + 206 2.0500 0. 0. + 207 2.0600 0. 0. + 208 2.0700 0. 0. + 209 2.0800 0. 0. + 210 2.0900 0. 0. + 211 2.1000 0. 0. + 212 2.1100 0. 0. + 213 2.1200 0. 0. + 214 2.1300 0. 0. + 215 2.1400 0. 0. + 216 2.1500 0. 0. + 217 2.1600 0. 0. + 218 2.1700 0. 0. + 219 2.1800 0. 0. + 220 2.1900 0. 0. + 221 2.2000 0. 0. + 222 2.2100 0. 0. + 223 2.2200 0. 0. + 224 2.2300 0. 0. + 225 2.2400 0. 0. + 226 2.2500 0. 0. + 227 2.2600 0. 0. + 228 2.2700 0. 0. + 229 2.2800 0. 0. + 230 2.2900 0. 0. + 231 2.3000 0. 0. + 232 2.3100 0. 0. + 233 2.3200 0. 0. + 234 2.3300 0. 0. + 235 2.3400 0. 0. + 236 2.3500 0. 0. + 237 2.3600 0. 0. + 238 2.3700 0. 0. + 239 2.3800 0. 0. + 240 2.3900 0. 0. + 241 2.4000 0. 0. + 242 2.4100 0. 0. + 243 2.4200 0. 0. + 244 2.4300 0. 0. + 245 2.4400 0. 0. + 246 2.4500 0. 0. + 247 2.4600 0. 0. + 248 2.4700 0. 0. + 249 2.4800 0. 0. + 250 2.4900 0. 0. + 251 2.5000 0. 0. + 252 2.5100 0. 0. + 253 2.5200 0. 0. + 254 2.5300 0. 0. + 255 2.5400 0. 0. + 256 2.5500 0. 0. + 257 2.5600 0. 0. + 258 2.5700 0. 0. + 259 2.5800 0. 0. + 260 2.5900 0. 0. + 261 2.6000 0. 0. + 262 2.6100 0. 0. + 263 2.6200 0. 0. + 264 2.6300 0. 0. + 265 2.6400 0. 0. + 266 2.6500 0. 0. + 267 2.6600 0. 0. + 268 2.6700 0. 0. + 269 2.6800 0. 0. + 270 2.6900 0. 0. + 271 2.7000 0. 0. + 272 2.7100 0. 0. + 273 2.7200 0. 0. + 274 2.7300 0. 0. + 275 2.7400 0. 0. + 276 2.7500 0. 0. + 277 2.7600 0. 0. + 278 2.7700 0. 0. + 279 2.7800 0. 0. + 280 2.7900 0. 0. + 281 2.8000 0. 0. + 282 2.8100 0. 0. + 283 2.8200 0. 0. + 284 2.8300 0. 0. + 285 2.8400 0. 0. + 286 2.8500 0. 0. + 287 2.8600 0. 0. + 288 2.8700 0. 0. + 289 2.8800 0. 0. + 290 2.8900 0. 0. + 291 2.9000 0. 0. + 292 2.9100 0. 0. + 293 2.9200 0. 0. + 294 2.9300 0. 0. + 295 2.9400 0. 0. + 296 2.9500 0. 0. + 297 2.9600 0. 0. + 298 2.9700 0. 0. + 299 2.9800 0. 0. + 300 2.9900 0. 0. + 301 3.0000 0. 0. + 302 3.0100 0. 0. + 303 3.0200 0. 0. + 304 3.0300 0. 0. + 305 3.0400 0. 0. + 306 3.0500 0. 0. + 307 3.0600 0. 0. + 308 3.0700 0. 0. + 309 3.0800 0. 0. + 310 3.0900 0. 0. + 311 3.1000 0. 0. + 312 3.1100 0. 0. + 313 3.1200 0. 0. + 314 3.1300 0. 0. + 315 3.1400 0. 0. + 316 3.1500 0. 0. + 317 3.1600 0. 0. + 318 3.1700 0. 0. + 319 3.1800 0. 0. + 320 3.1900 0. 0. + 321 3.2000 0. 0. + 322 3.2100 0. 0. + 323 3.2200 0. 0. + 324 3.2300 0. 0. + 325 3.2400 0. 0. + 326 3.2500 0. 0. + 327 3.2600 0. 0. + 328 3.2700 0. 0. + 329 3.2800 0. 0. + 330 3.2900 0. 0. + 331 3.3000 0. 0. + 332 3.3100 0. 0. + 333 3.3200 0. 0. + 334 3.3300 0. 0. + 335 3.3400 0. 0. + 336 3.3500 0. 0. + 337 3.3600 0. 0. + 338 3.3700 0. 0. + 339 3.3800 0. 0. + 340 3.3900 0. 0. + 341 3.4000 0. 0. + 342 3.4100 0. 0. + 343 3.4200 0. 0. + 344 3.4300 0. 0. + 345 3.4400 0. 0. + 346 3.4500 0. 0. + 347 3.4600 0. 0. + 348 3.4700 0. 0. + 349 3.4800 0. 0. + 350 3.4900 0. 0. + 351 3.5000 0. 0. + 352 3.5100 0. 0. + 353 3.5200 0. 0. + 354 3.5300 0. 0. + 355 3.5400 0. 0. + 356 3.5500 0. 0. + 357 3.5600 0. 0. + 358 3.5700 0. 0. + 359 3.5800 0. 0. + 360 3.5900 0. 0. + 361 3.6000 0. 0. + 362 3.6100 0. 0. + 363 3.6200 0. 0. + 364 3.6300 0. 0. + 365 3.6400 0. 0. + 366 3.6500 0. 0. + 367 3.6600 0. 0. + 368 3.6700 0. 0. + 369 3.6800 0. 0. + 370 3.6900 0. 0. + 371 3.7000 0. 0. + 372 3.7100 0. 0. + 373 3.7200 0. 0. + 374 3.7300 0. 0. + 375 3.7400 0. 0. + 376 3.7500 0. 0. + 377 3.7600 0. 0. + 378 3.7700 0. 0. + 379 3.7800 0. 0. + 380 3.7900 0. 0. + 381 3.8000 0. 0. + 382 3.8100 0. 0. + 383 3.8200 0. 0. + 384 3.8300 0. 0. + 385 3.8400 0. 0. + 386 3.8500 0. 0. + 387 3.8600 0. 0. + 388 3.8700 0. 0. + 389 3.8800 0. 0. + 390 3.8900 0. 0. + 391 3.9000 0. 0. + 392 3.9100 0. 0. + 393 3.9200 0. 0. + 394 3.9300 0. 0. + 395 3.9400 0. 0. + 396 3.9500 0. 0. + 397 3.9600 0. 0. + 398 3.9700 0. 0. + 399 3.9800 0. 0. + 400 3.9900 0. 0. + 401 4.0000 0. 0. + 402 4.0100 0. 0. + 403 4.0200 0. 0. + 404 4.0300 0. 0. + 405 4.0400 0. 0. + 406 4.0500 0. 0. + 407 4.0600 0. 0. + 408 4.0700 0. 0. + 409 4.0800 0. 0. + 410 4.0900 0. 0. + 411 4.1000 0. 0. + 412 4.1100 0. 0. + 413 4.1200 0. 0. + 414 4.1300 0. 0. + 415 4.1400 0. 0. + 416 4.1500 0. 0. + 417 4.1600 0. 0. + 418 4.1700 0. 0. + 419 4.1800 0. 0. + 420 4.1900 0. 0. + 421 4.2000 0. 0. + 422 4.2100 0. 0. + 423 4.2200 0. 0. + 424 4.2300 0. 0. + 425 4.2400 0. 0. + 426 4.2500 0. 0. + 427 4.2600 0. 0. + 428 4.2700 0. 0. + 429 4.2800 0. 0. + 430 4.2900 0. 0. + 431 4.3000 0. 0. + 432 4.3100 0. 0. + 433 4.3200 0. 0. + 434 4.3300 0. 0. + 435 4.3400 0. 0. + 436 4.3500 0. 0. + 437 4.3600 0. 0. + 438 4.3700 0. 0. + 439 4.3800 0. 0. + 440 4.3900 0. 0. + 441 4.4000 0. 0. + 442 4.4100 0. 0. + 443 4.4200 0. 0. + 444 4.4300 0. 0. + 445 4.4400 0. 0. + 446 4.4500 0. 0. + 447 4.4600 0. 0. + 448 4.4700 0. 0. + 449 4.4800 0. 0. + 450 4.4900 0. 0. + 451 4.5000 0. 0. + 452 4.5100 0. 0. + 453 4.5200 0. 0. + 454 4.5300 0. 0. + 455 4.5400 0. 0. + 456 4.5500 0. 0. + 457 4.5600 0. 0. + 458 4.5700 0. 0. + 459 4.5800 0. 0. + 460 4.5900 0. 0. + 461 4.6000 0. 0. + 462 4.6100 0. 0. + 463 4.6200 0. 0. + 464 4.6300 0. 0. + 465 4.6400 0. 0. + 466 4.6500 0. 0. + 467 4.6600 0. 0. + 468 4.6700 0. 0. + 469 4.6800 0. 0. + 470 4.6900 0. 0. + 471 4.7000 0. 0. + 472 4.7100 0. 0. + 473 4.7200 0. 0. + 474 4.7300 0. 0. + 475 4.7400 0. 0. + 476 4.7500 0. 0. + 477 4.7600 0. 0. + 478 4.7700 0. 0. + 479 4.7800 0. 0. + 480 4.7900 0. 0. + 481 4.8000 0. 0. + 482 4.8100 0. 0. + 483 4.8200 0. 0. + 484 4.8300 0. 0. + 485 4.8400 0. 0. + 486 4.8500 0. 0. + 487 4.8600 0. 0. + 488 4.8700 0. 0. + 489 4.8800 0. 0. + 490 4.8900 0. 0. + 491 4.9000 0. 0. + 492 4.9100 0. 0. + 493 4.9200 0. 0. + 494 4.9300 0. 0. + 495 4.9400 0. 0. + 496 4.9500 0. 0. + 497 4.9600 0. 0. + 498 4.9700 0. 0. + 499 4.9800 0. 0. + 500 4.9900 0. 0. + 501 5.0000 0. 0. + 502 5.0100 0. 0. + 503 5.0200 0. 0. + 504 5.0300 0. 0. + 505 5.0400 0. 0. + 506 5.0500 0. 0. + 507 5.0600 0. 0. + 508 5.0700 0. 0. + 509 5.0800 0. 0. + 510 5.0900 0. 0. + 511 5.1000 0. 0. + 512 5.1100 0. 0. + 513 5.1200 0. 0. + 514 5.1300 0. 0. + 515 5.1400 0. 0. + 516 5.1500 0. 0. + 517 5.1600 0. 0. + 518 5.1700 0. 0. + 519 5.1800 0. 0. + 520 5.1900 0. 0. + 521 5.2000 0. 0. + 522 5.2100 0. 0. + 523 5.2200 0. 0. + 524 5.2300 0. 0. + 525 5.2400 0. 0. + 526 5.2500 0. 0. + 527 5.2600 0. 0. + 528 5.2700 0. 0. + 529 5.2800 0. 0. + 530 5.2900 0. 0. + 531 5.3000 0. 0. + 532 5.3100 0. 0. + 533 5.3200 0. 0. + 534 5.3300 0. 0. + 535 5.3400 0. 0. + 536 5.3500 0. 0. + 537 5.3600 0. 0. + 538 5.3700 0. 0. + 539 5.3800 0. 0. + 540 5.3900 0. 0. + 541 5.4000 0. 0. + 542 5.4100 0. 0. + 543 5.4200 0. 0. + 544 5.4300 0. 0. + 545 5.4400 0. 0. + 546 5.4500 0. 0. + 547 5.4600 0. 0. + 548 5.4700 0. 0. + 549 5.4800 0. 0. + 550 5.4900 0. 0. + 551 5.5000 0. 0. + 552 5.5100 0. 0. + 553 5.5200 0. 0. + 554 5.5300 0. 0. + 555 5.5400 0. 0. + 556 5.5500 0. 0. + 557 5.5600 0. 0. + 558 5.5700 0. 0. + 559 5.5800 0. 0. + 560 5.5900 0. 0. + 561 5.6000 0. 0. + 562 5.6100 0. 0. + 563 5.6200 0. 0. + 564 5.6300 0. 0. + 565 5.6400 0. 0. + 566 5.6500 0. 0. + 567 5.6600 0. 0. + 568 5.6700 0. 0. + 569 5.6800 0. 0. + 570 5.6900 0. 0. + 571 5.7000 0. 0. + 572 5.7100 0. 0. + 573 5.7200 0. 0. + 574 5.7300 0. 0. + 575 5.7400 0. 0. + 576 5.7500 0. 0. + 577 5.7600 0. 0. + 578 5.7700 0. 0. + 579 5.7800 0. 0. + 580 5.7900 0. 0. + 581 5.8000 0. 0. + 582 5.8100 0. 0. + 583 5.8200 0. 0. + 584 5.8300 0. 0. + 585 5.8400 0. 0. + 586 5.8500 0. 0. + 587 5.8600 0. 0. + 588 5.8700 0. 0. + 589 5.8800 0. 0. + 590 5.8900 0. 0. + 591 5.9000 0. 0. + 592 5.9100 0. 0. + 593 5.9200 0. 0. + 594 5.9300 0. 0. + 595 5.9400 0. 0. + 596 5.9500 0. 0. + 597 5.9600 0. 0. + 598 5.9700 0. 0. + 599 5.9800 0. 0. + 600 5.9900 0. 0. + 4 + 1 0.0000000000000E+00 -2.7392696720782E+00 + 2 1.0000000000000E-02 -2.7392215082763E+00 + 3 2.0000000000000E-02 -2.7390768516102E+00 + 4 3.0000000000000E-02 -2.7388358333454E+00 + 5 4.0000000000000E-02 -2.7384985677445E+00 + 6 5.0000000000000E-02 -2.7380652140687E+00 + 7 6.0000000000000E-02 -2.7375359760041E+00 + 8 7.0000000000000E-02 -2.7369111008800E+00 + 9 8.0000000000000E-02 -2.7361908787147E+00 + 10 9.0000000000000E-02 -2.7353756411130E+00 + 11 1.0000000000000E-01 -2.7344657600146E+00 + 12 1.1000000000000E-01 -2.7334616463048E+00 + 13 1.2000000000000E-01 -2.7323637483000E+00 + 14 1.3000000000000E-01 -2.7311725501189E+00 + 15 1.4000000000000E-01 -2.7298885699537E+00 + 16 1.5000000000000E-01 -2.7285123582420E+00 + 17 1.6000000000000E-01 -2.7270444957643E+00 + 18 1.7000000000000E-01 -2.7254855916790E+00 + 19 1.8000000000000E-01 -2.7238362814954E+00 + 20 1.9000000000000E-01 -2.7220972250111E+00 + 21 2.0000000000000E-01 -2.7202691042068E+00 + 22 2.1000000000000E-01 -2.7183526211396E+00 + 23 2.2000000000000E-01 -2.7163484958079E+00 + 24 2.3000000000000E-01 -2.7142574640259E+00 + 25 2.4000000000000E-01 -2.7120802753135E+00 + 26 2.5000000000000E-01 -2.7098176907857E+00 + 27 2.6000000000000E-01 -2.7074704810876E+00 + 28 2.7000000000000E-01 -2.7050394243528E+00 + 29 2.8000000000000E-01 -2.7025253041926E+00 + 30 2.9000000000000E-01 -2.6999289077407E+00 + 31 3.0000000000000E-01 -2.6972510237380E+00 + 32 3.1000000000000E-01 -2.6944924406723E+00 + 33 3.2000000000000E-01 -2.6916539449686E+00 + 34 3.3000000000000E-01 -2.6887363192333E+00 + 35 3.4000000000000E-01 -2.6857403405683E+00 + 36 3.5000000000000E-01 -2.6826667789299E+00 + 37 3.6000000000000E-01 -2.6795163955609E+00 + 38 3.7000000000000E-01 -2.6762899414732E+00 + 39 3.8000000000000E-01 -2.6729881560004E+00 + 40 3.9000000000000E-01 -2.6696117654181E+00 + 41 4.0000000000000E-01 -2.6661614816019E+00 + 42 4.1000000000000E-01 -2.6626380007851E+00 + 43 4.2000000000000E-01 -2.6590420023580E+00 + 44 4.3000000000000E-01 -2.6553741477316E+00 + 45 4.4000000000000E-01 -2.6516350792775E+00 + 46 4.5000000000000E-01 -2.6478254193328E+00 + 47 4.6000000000000E-01 -2.6439457692683E+00 + 48 4.7000000000000E-01 -2.6399967086339E+00 + 49 4.8000000000000E-01 -2.6359787943761E+00 + 50 4.9000000000000E-01 -2.6318925601269E+00 + 51 5.0000000000000E-01 -2.6277385155786E+00 + 52 5.1000000000000E-01 -2.6235171459265E+00 + 53 5.2000000000000E-01 -2.6192289114155E+00 + 54 5.3000000000000E-01 -2.6148742469544E+00 + 55 5.4000000000000E-01 -2.6104535618319E+00 + 56 5.5000000000000E-01 -2.6059672395302E+00 + 57 5.6000000000000E-01 -2.6014156376233E+00 + 58 5.7000000000000E-01 -2.5967990877900E+00 + 59 5.8000000000000E-01 -2.5921178959213E+00 + 60 5.9000000000000E-01 -2.5873723423418E+00 + 61 6.0000000000000E-01 -2.5825626821384E+00 + 62 6.1000000000000E-01 -2.5776891455980E+00 + 63 6.2000000000000E-01 -2.5727519387619E+00 + 64 6.3000000000000E-01 -2.5677512440973E+00 + 65 6.4000000000000E-01 -2.5626872212827E+00 + 66 6.5000000000000E-01 -2.5575600081027E+00 + 67 6.6000000000000E-01 -2.5523697214700E+00 + 68 6.7000000000000E-01 -2.5471164585525E+00 + 69 6.8000000000000E-01 -2.5418002980204E+00 + 70 6.9000000000000E-01 -2.5364213013892E+00 + 71 7.0000000000000E-01 -2.5309795144799E+00 + 72 7.1000000000000E-01 -2.5254749689846E+00 + 73 7.2000000000000E-01 -2.5199076841129E+00 + 74 7.3000000000000E-01 -2.5142776683317E+00 + 75 7.4000000000000E-01 -2.5085849212046E+00 + 76 7.5000000000000E-01 -2.5028294352977E+00 + 77 7.6000000000000E-01 -2.4970111981380E+00 + 78 7.7000000000000E-01 -2.4911301942510E+00 + 79 7.8000000000000E-01 -2.4851864072580E+00 + 80 7.9000000000000E-01 -2.4791798219786E+00 + 81 8.0000000000000E-01 -2.4731104265866E+00 + 82 8.1000000000000E-01 -2.4669782147954E+00 + 83 8.2000000000000E-01 -2.4607831880195E+00 + 84 8.3000000000000E-01 -2.4545253575707E+00 + 85 8.4000000000000E-01 -2.4482047467971E+00 + 86 8.5000000000000E-01 -2.4418213932385E+00 + 87 8.6000000000000E-01 -2.4353753507197E+00 + 88 8.7000000000000E-01 -2.4288666914030E+00 + 89 8.8000000000000E-01 -2.4222955077720E+00 + 90 8.9000000000000E-01 -2.4156619145433E+00 + 91 9.0000000000000E-01 -2.4089660505312E+00 + 92 9.1000000000000E-01 -2.4022080803967E+00 + 93 9.2000000000000E-01 -2.3953881962075E+00 + 94 9.3000000000000E-01 -2.3885066191329E+00 + 95 9.4000000000000E-01 -2.3815636007013E+00 + 96 9.5000000000000E-01 -2.3745594241945E+00 + 97 9.6000000000000E-01 -2.3674944057656E+00 + 98 9.7000000000000E-01 -2.3603688954939E+00 + 99 9.8000000000000E-01 -2.3531832782298E+00 + 100 9.9000000000000E-01 -2.3459379743736E+00 + 101 1.0000000000000E+00 -2.3386334404307E+00 + 102 1.0100000000000E+00 -2.3312701694836E+00 + 103 1.0200000000000E+00 -2.3238486914660E+00 + 104 1.0300000000000E+00 -2.3163695733160E+00 + 105 1.0400000000000E+00 -2.3088334189652E+00 + 106 1.0500000000000E+00 -2.3012408692183E+00 + 107 1.0600000000000E+00 -2.2935926014450E+00 + 108 1.0700000000000E+00 -2.2858893291832E+00 + 109 1.0800000000000E+00 -2.2781318015886E+00 + 110 1.0900000000000E+00 -2.2703208027864E+00 + 111 1.1000000000000E+00 -2.2624571510801E+00 + 112 1.1100000000000E+00 -2.2545416981060E+00 + 113 1.1200000000000E+00 -2.2465753278420E+00 + 114 1.1300000000000E+00 -2.2385589555852E+00 + 115 1.1400000000000E+00 -2.2304935268293E+00 + 116 1.1500000000000E+00 -2.2223800160795E+00 + 117 1.1600000000000E+00 -2.2142194256645E+00 + 118 1.1700000000000E+00 -2.2060127844444E+00 + 119 1.1800000000000E+00 -2.1977611465812E+00 + 120 1.1900000000000E+00 -2.1894655902116E+00 + 121 1.2000000000000E+00 -2.1811272162064E+00 + 122 1.2100000000000E+00 -2.1727471468867E+00 + 123 1.2200000000000E+00 -2.1643265247828E+00 + 124 1.2300000000000E+00 -2.1558665114616E+00 + 125 1.2400000000000E+00 -2.1473682863420E+00 + 126 1.2500000000000E+00 -2.1388330456416E+00 + 127 1.2600000000000E+00 -2.1302620013227E+00 + 128 1.2700000000000E+00 -2.1216563801696E+00 + 129 1.2800000000000E+00 -2.1130174229145E+00 + 130 1.2900000000000E+00 -2.1043463834652E+00 + 131 1.3000000000000E+00 -2.0956445282327E+00 + 132 1.3100000000000E+00 -2.0869131355504E+00 + 133 1.3200000000000E+00 -2.0781534951886E+00 + 134 1.3300000000000E+00 -2.0693669079889E+00 + 135 1.3400000000000E+00 -2.0605546855949E+00 + 136 1.3500000000000E+00 -2.0517181502593E+00 + 137 1.3600000000000E+00 -2.0428586348117E+00 + 138 1.3700000000000E+00 -2.0339774826429E+00 + 139 1.3800000000000E+00 -2.0250760478601E+00 + 140 1.3900000000000E+00 -2.0161556954684E+00 + 141 1.4000000000000E+00 -2.0072178016613E+00 + 142 1.4100000000000E+00 -1.9982637541849E+00 + 143 1.4200000000000E+00 -1.9892949527564E+00 + 144 1.4300000000000E+00 -1.9803128095323E+00 + 145 1.4400000000000E+00 -1.9713187496517E+00 + 146 1.4500000000000E+00 -1.9623142117814E+00 + 147 1.4600000000000E+00 -1.9533006487064E+00 + 148 1.4700000000000E+00 -1.9442795279448E+00 + 149 1.4800000000000E+00 -1.9352523323372E+00 + 150 1.4900000000000E+00 -1.9262205606730E+00 + 151 1.5000000000000E+00 -1.9171857282677E+00 + 152 1.5100000000000E+00 -1.9081493675410E+00 + 153 1.5200000000000E+00 -1.8991130285386E+00 + 154 1.5300000000000E+00 -1.8900782794434E+00 + 155 1.5400000000000E+00 -1.8810467070023E+00 + 156 1.5500000000000E+00 -1.8720199169182E+00 + 157 1.5600000000000E+00 -1.8629995341791E+00 + 158 1.5700000000000E+00 -1.8539872032912E+00 + 159 1.5800000000000E+00 -1.8449845884704E+00 + 160 1.5900000000000E+00 -1.8359933737254E+00 + 161 1.6000000000000E+00 -1.8270152628724E+00 + 162 1.6100000000000E+00 -1.8180519794425E+00 + 163 1.6200000000000E+00 -1.8091052665206E+00 + 164 1.6300000000000E+00 -1.8001768864746E+00 + 165 1.6400000000000E+00 -1.7912686205786E+00 + 166 1.6500000000000E+00 -1.7823822685659E+00 + 167 1.6600000000000E+00 -1.7735196480544E+00 + 168 1.6700000000000E+00 -1.7646825938868E+00 + 169 1.6800000000000E+00 -1.7558729573566E+00 + 170 1.6900000000000E+00 -1.7470926053490E+00 + 171 1.7000000000000E+00 -1.7383434193649E+00 + 172 1.7100000000000E+00 -1.7296272944353E+00 + 173 1.7200000000000E+00 -1.7209461379579E+00 + 174 1.7300000000000E+00 -1.7123018684072E+00 + 175 1.7400000000000E+00 -1.7036964139401E+00 + 176 1.7500000000000E+00 -1.6951317109239E+00 + 177 1.7600000000000E+00 -1.6866097023351E+00 + 178 1.7700000000000E+00 -1.6781323360738E+00 + 179 1.7800000000000E+00 -1.6697015631729E+00 + 180 1.7900000000000E+00 -1.6613193359162E+00 + 181 1.8000000000000E+00 -1.6529876058918E+00 + 182 1.8100000000000E+00 -1.6447083218923E+00 + 183 1.8200000000000E+00 -1.6364834271738E+00 + 184 1.8300000000000E+00 -1.6283148603816E+00 + 185 1.8400000000000E+00 -1.6202045298086E+00 + 186 1.8500000000000E+00 -1.6121542447919E+00 + 187 1.8600000000000E+00 -1.6041656615430E+00 + 188 1.8700000000000E+00 -1.5962402808528E+00 + 189 1.8800000000000E+00 -1.5883794485976E+00 + 190 1.8900000000000E+00 -1.5805843494204E+00 + 191 1.9000000000000E+00 -1.5728560058728E+00 + 192 1.9100000000000E+00 -1.5651953391874E+00 + 193 1.9200000000000E+00 -1.5576031405110E+00 + 194 1.9300000000000E+00 -1.5500783944914E+00 + 195 1.9400000000000E+00 -1.5426169004064E+00 + 196 1.9500000000000E+00 -1.5352137799514E+00 + 197 1.9600000000000E+00 -1.5278672652558E+00 + 198 1.9700000000000E+00 -1.5205758106563E+00 + 199 1.9800000000000E+00 -1.5133380662266E+00 + 200 1.9900000000000E+00 -1.5061540435633E+00 + 201 2.0000000000000E+00 -1.4990236677885E+00 + 202 2.0100000000000E+00 -1.4919461982952E+00 + 203 2.0200000000000E+00 -1.4849213354008E+00 + 204 2.0300000000000E+00 -1.4779486183207E+00 + 205 2.0400000000000E+00 -1.4710275932847E+00 + 206 2.0500000000000E+00 -1.4641578020526E+00 + 207 2.0600000000000E+00 -1.4573387805689E+00 + 208 2.0700000000000E+00 -1.4505700646711E+00 + 209 2.0800000000000E+00 -1.4438511924657E+00 + 210 2.0900000000000E+00 -1.4371817067600E+00 + 211 2.1000000000000E+00 -1.4305611570724E+00 + 212 2.1100000000000E+00 -1.4239891012947E+00 + 213 2.1200000000000E+00 -1.4174651070373E+00 + 214 2.1300000000000E+00 -1.4109887526934E+00 + 215 2.1400000000000E+00 -1.4045596282553E+00 + 216 2.1500000000000E+00 -1.3981773359026E+00 + 217 2.1600000000000E+00 -1.3918414903981E+00 + 218 2.1700000000000E+00 -1.3855517193118E+00 + 219 2.1800000000000E+00 -1.3793076630944E+00 + 220 2.1900000000000E+00 -1.3731089750205E+00 + 221 2.2000000000000E+00 -1.3669553210221E+00 + 222 2.2100000000000E+00 -1.3608463794260E+00 + 223 2.2200000000000E+00 -1.3547818406103E+00 + 224 2.2300000000000E+00 -1.3487614065950E+00 + 225 2.2400000000000E+00 -1.3427847905756E+00 + 226 2.2500000000000E+00 -1.3368517164110E+00 + 227 2.2600000000000E+00 -1.3309619180764E+00 + 228 2.2700000000000E+00 -1.3251151390869E+00 + 229 2.2800000000000E+00 -1.3193111318998E+00 + 230 2.2900000000000E+00 -1.3135496573012E+00 + 231 2.3000000000000E+00 -1.3078304837842E+00 + 232 2.3100000000000E+00 -1.3021533869206E+00 + 233 2.3200000000000E+00 -1.2965181487319E+00 + 234 2.3300000000000E+00 -1.2909245570619E+00 + 235 2.3400000000000E+00 -1.2853724049561E+00 + 236 2.3500000000000E+00 -1.2798614900470E+00 + 237 2.3600000000000E+00 -1.2743916139510E+00 + 238 2.3700000000000E+00 -1.2689625816765E+00 + 239 2.3800000000000E+00 -1.2635742010459E+00 + 240 2.3900000000000E+00 -1.2582262821321E+00 + 241 2.4000000000000E+00 -1.2529186367120E+00 + 242 2.4100000000000E+00 -1.2476510777363E+00 + 243 2.4200000000000E+00 -1.2424234188178E+00 + 244 2.4300000000000E+00 -1.2372354737392E+00 + 245 2.4400000000000E+00 -1.2320870559789E+00 + 246 2.4500000000000E+00 -1.2269779782581E+00 + 247 2.4600000000000E+00 -1.2219080521082E+00 + 248 2.4700000000000E+00 -1.2168770874593E+00 + 249 2.4800000000000E+00 -1.2118848922500E+00 + 250 2.4900000000000E+00 -1.2069312720584E+00 + 251 2.5000000000000E+00 -1.2020160297568E+00 + 252 2.5100000000000E+00 -1.1971389651873E+00 + 253 2.5200000000000E+00 -1.1922998748602E+00 + 254 2.5300000000000E+00 -1.1874985516761E+00 + 255 2.5400000000000E+00 -1.1827347846701E+00 + 256 2.5500000000000E+00 -1.1780083587793E+00 + 257 2.5600000000000E+00 -1.1733190546339E+00 + 258 2.5700000000000E+00 -1.1686666483712E+00 + 259 2.5800000000000E+00 -1.1640509114734E+00 + 260 2.5900000000000E+00 -1.1594716106279E+00 + 261 2.6000000000000E+00 -1.1549285076122E+00 + 262 2.6100000000000E+00 -1.1504213592006E+00 + 263 2.6200000000000E+00 -1.1459499170948E+00 + 264 2.6300000000000E+00 -1.1415139278775E+00 + 265 2.6400000000000E+00 -1.1371131329881E+00 + 266 2.6500000000000E+00 -1.1327472687211E+00 + 267 2.6600000000000E+00 -1.1284160662466E+00 + 268 2.6700000000000E+00 -1.1241192516519E+00 + 269 2.6800000000000E+00 -1.1198565460052E+00 + 270 2.6900000000000E+00 -1.1156276654393E+00 + 271 2.7000000000000E+00 -1.1114323212554E+00 + 272 2.7100000000000E+00 -1.1072702200469E+00 + 273 2.7200000000000E+00 -1.1031410638414E+00 + 274 2.7300000000000E+00 -1.0990445502613E+00 + 275 2.7400000000000E+00 -1.0949803727018E+00 + 276 2.7500000000000E+00 -1.0909482205245E+00 + 277 2.7600000000000E+00 -1.0869477792676E+00 + 278 2.7700000000000E+00 -1.0829787308702E+00 + 279 2.7800000000000E+00 -1.0790407539110E+00 + 280 2.7900000000000E+00 -1.0751335238584E+00 + 281 2.8000000000000E+00 -1.0712567133333E+00 + 282 2.8100000000000E+00 -1.0674099923826E+00 + 283 2.8200000000000E+00 -1.0635930287616E+00 + 284 2.8300000000000E+00 -1.0598054882244E+00 + 285 2.8400000000000E+00 -1.0560470348224E+00 + 286 2.8500000000000E+00 -1.0523173312087E+00 + 287 2.8600000000000E+00 -1.0486160389468E+00 + 288 2.8700000000000E+00 -1.0449428188234E+00 + 289 2.8800000000000E+00 -1.0412973311637E+00 + 290 2.8900000000000E+00 -1.0376792361481E+00 + 291 2.9000000000000E+00 -1.0340881941293E+00 + 292 2.9100000000000E+00 -1.0305238659480E+00 + 293 2.9200000000000E+00 -1.0269859132470E+00 + 294 2.9300000000000E+00 -1.0234739987826E+00 + 295 2.9400000000000E+00 -1.0199877867311E+00 + 296 2.9500000000000E+00 -1.0165269429903E+00 + 297 2.9600000000000E+00 -1.0130911354756E+00 + 298 2.9700000000000E+00 -1.0096800344086E+00 + 299 2.9800000000000E+00 -1.0062933125969E+00 + 300 2.9900000000000E+00 -1.0029306457071E+00 + 301 3.0000000000000E+00 -9.9959171252634E-01 + 302 3.0100000000000E+00 -9.9627619521478E-01 + 303 3.0200000000000E+00 -9.9298377954643E-01 + 304 3.0300000000000E+00 -9.8971415513869E-01 + 305 3.0400000000000E+00 -9.8646701566985E-01 + 306 3.0500000000000E+00 -9.8324205908380E-01 + 307 3.0600000000000E+00 -9.8003898778169E-01 + 308 3.0700000000000E+00 -9.7685750880018E-01 + 309 3.0800000000000E+00 -9.7369733397583E-01 + 310 3.0900000000000E+00 -9.7055818009581E-01 + 311 3.1000000000000E+00 -9.6743976903398E-01 + 312 3.1100000000000E+00 -9.6434182787269E-01 + 313 3.1200000000000E+00 -9.6126408901037E-01 + 314 3.1300000000000E+00 -9.5820629025478E-01 + 315 3.1400000000000E+00 -9.5516817490141E-01 + 316 3.1500000000000E+00 -9.5214949179765E-01 + 317 3.1600000000000E+00 -9.4914999539334E-01 + 318 3.1700000000000E+00 -9.4616944577760E-01 + 319 3.1800000000000E+00 -9.4320760869717E-01 + 320 3.1900000000000E+00 -9.4026425556509E-01 + 321 3.2000000000000E+00 -9.3733916347478E-01 + 322 3.2100000000000E+00 -9.3443211517651E-01 + 323 3.2200000000000E+00 -9.3154289900027E-01 + 324 3.2300000000000E+00 -9.2867130883439E-01 + 325 3.2400000000000E+00 -9.2581714414478E-01 + 326 3.2500000000000E+00 -9.2298020988018E-01 + 327 3.2600000000000E+00 -9.2016031633082E-01 + 328 3.2700000000000E+00 -9.1735727907065E-01 + 329 3.2800000000000E+00 -9.1457091889968E-01 + 330 3.2900000000000E+00 -9.1180106172571E-01 + 331 3.3000000000000E+00 -9.0904753844164E-01 + 332 3.3100000000000E+00 -9.0631018481175E-01 + 333 3.3200000000000E+00 -9.0358884134703E-01 + 334 3.3300000000000E+00 -9.0088335317121E-01 + 335 3.3400000000000E+00 -8.9819356988200E-01 + 336 3.3500000000000E+00 -8.9551934540733E-01 + 337 3.3600000000000E+00 -8.9286053785672E-01 + 338 3.3700000000000E+00 -8.9021700936879E-01 + 339 3.3800000000000E+00 -8.8758862595533E-01 + 340 3.3900000000000E+00 -8.8497525734261E-01 + 341 3.4000000000000E+00 -8.8237677681034E-01 + 342 3.4100000000000E+00 -8.7979306102931E-01 + 343 3.4200000000000E+00 -8.7722398989801E-01 + 344 3.4300000000000E+00 -8.7466944637868E-01 + 345 3.4400000000000E+00 -8.7212931633355E-01 + 346 3.4500000000000E+00 -8.6960348836191E-01 + 347 3.4600000000000E+00 -8.6709185363832E-01 + 348 3.4700000000000E+00 -8.6459430575260E-01 + 349 3.4800000000000E+00 -8.6211074055181E-01 + 350 3.4900000000000E+00 -8.5964105598529E-01 + 351 3.5000000000000E+00 -8.5718515195256E-01 + 352 3.5100000000000E+00 -8.5474293015498E-01 + 353 3.5200000000000E+00 -8.5231429395122E-01 + 354 3.5300000000000E+00 -8.4989914821718E-01 + 355 3.5400000000000E+00 -8.4749739921054E-01 + 356 3.5500000000000E+00 -8.4510895444038E-01 + 357 3.5600000000000E+00 -8.4273372254212E-01 + 358 3.5700000000000E+00 -8.4037161315801E-01 + 359 3.5800000000000E+00 -8.3802253682354E-01 + 360 3.5900000000000E+00 -8.3568640485969E-01 + 361 3.6000000000000E+00 -8.3336312927172E-01 + 362 3.6100000000000E+00 -8.3105262265391E-01 + 363 3.6200000000000E+00 -8.2875479810132E-01 + 364 3.6300000000000E+00 -8.2646956912769E-01 + 365 3.6400000000000E+00 -8.2419684959032E-01 + 366 3.6500000000000E+00 -8.2193655362146E-01 + 367 3.6600000000000E+00 -8.1968859556651E-01 + 368 3.6700000000000E+00 -8.1745288992889E-01 + 369 3.6800000000000E+00 -8.1522935132148E-01 + 370 3.6900000000000E+00 -8.1301789442483E-01 + 371 3.7000000000000E+00 -8.1081843395154E-01 + 372 3.7100000000000E+00 -8.0863088461730E-01 + 373 3.7200000000000E+00 -8.0645516111781E-01 + 374 3.7300000000000E+00 -8.0429117811201E-01 + 375 3.7400000000000E+00 -8.0213885021080E-01 + 376 3.7500000000000E+00 -7.9999809197169E-01 + 377 3.7600000000000E+00 -7.9786881789860E-01 + 378 3.7700000000000E+00 -7.9575094244686E-01 + 379 3.7800000000000E+00 -7.9364438003298E-01 + 380 3.7900000000000E+00 -7.9154904504897E-01 + 381 3.8000000000000E+00 -7.8946485188102E-01 + 382 3.8100000000000E+00 -7.8739171493197E-01 + 383 3.8200000000000E+00 -7.8532954864754E-01 + 384 3.8300000000000E+00 -7.8327826754575E-01 + 385 3.8400000000000E+00 -7.8123778624929E-01 + 386 3.8500000000000E+00 -7.7920801952063E-01 + 387 3.8600000000000E+00 -7.7718888229928E-01 + 388 3.8700000000000E+00 -7.7518028974105E-01 + 389 3.8800000000000E+00 -7.7318215725890E-01 + 390 3.8900000000000E+00 -7.7119440056505E-01 + 391 3.9000000000000E+00 -7.6921693571407E-01 + 392 3.9100000000000E+00 -7.6724967914646E-01 + 393 3.9200000000000E+00 -7.6529254773266E-01 + 394 3.9300000000000E+00 -7.6334545881692E-01 + 395 3.9400000000000E+00 -7.6140833026093E-01 + 396 3.9500000000000E+00 -7.5948108048687E-01 + 397 3.9600000000000E+00 -7.5756362851946E-01 + 398 3.9700000000000E+00 -7.5565589402712E-01 + 399 3.9800000000000E+00 -7.5375779736145E-01 + 400 3.9900000000000E+00 -7.5186925959541E-01 + 401 4.0000000000000E+00 -7.4999020255949E-01 + 402 4.0100000000000E+00 -7.4812054887597E-01 + 403 4.0200000000000E+00 -7.4626022199115E-01 + 404 4.0300000000000E+00 -7.4440914620490E-01 + 405 4.0400000000000E+00 -7.4256724669826E-01 + 406 4.0500000000000E+00 -7.4073444955798E-01 + 407 4.0600000000000E+00 -7.3891068179876E-01 + 408 4.0700000000000E+00 -7.3709587138264E-01 + 409 4.0800000000000E+00 -7.3528994723541E-01 + 410 4.0900000000000E+00 -7.3349283926065E-01 + 411 4.1000000000000E+00 -7.3170447835033E-01 + 412 4.1100000000000E+00 -7.2992479639306E-01 + 413 4.1200000000000E+00 -7.2815372627921E-01 + 414 4.1300000000000E+00 -7.2639120190322E-01 + 415 4.1400000000000E+00 -7.2463715816354E-01 + 416 4.1500000000000E+00 -7.2289153095920E-01 + 417 4.1600000000000E+00 -7.2115425718404E-01 + 418 4.1700000000000E+00 -7.1942527471858E-01 + 419 4.1800000000000E+00 -7.1770452241953E-01 + 420 4.1900000000000E+00 -7.1599194010733E-01 + 421 4.2000000000000E+00 -7.1428746855019E-01 + 422 4.2100000000000E+00 -7.1259104944647E-01 + 423 4.2200000000000E+00 -7.1090262540564E-01 + 424 4.2300000000000E+00 -7.0922213992759E-01 + 425 4.2400000000000E+00 -7.0754953738037E-01 + 426 4.2500000000000E+00 -7.0588476297565E-01 + 427 4.2600000000000E+00 -7.0422776274322E-01 + 428 4.2700000000000E+00 -7.0257848350450E-01 + 429 4.2800000000000E+00 -7.0093687284496E-01 + 430 4.2900000000000E+00 -6.9930287908582E-01 + 431 4.3000000000000E+00 -6.9767645125496E-01 + 432 4.3100000000000E+00 -6.9605753905740E-01 + 433 4.3200000000000E+00 -6.9444609284538E-01 + 434 4.3300000000000E+00 -6.9284206358849E-01 + 435 4.3400000000000E+00 -6.9124540284342E-01 + 436 4.3500000000000E+00 -6.8965606272425E-01 + 437 4.3600000000000E+00 -6.8807399587271E-01 + 438 4.3700000000000E+00 -6.8649915542902E-01 + 439 4.3800000000000E+00 -6.8493149500333E-01 + 440 4.3900000000000E+00 -6.8337096864764E-01 + 441 4.4000000000000E+00 -6.8181753082872E-01 + 442 4.4100000000000E+00 -6.8027113640195E-01 + 443 4.4200000000000E+00 -6.7873174058593E-01 + 444 4.4300000000000E+00 -6.7719929893858E-01 + 445 4.4400000000000E+00 -6.7567376733412E-01 + 446 4.4500000000000E+00 -6.7415510194144E-01 + 447 4.4600000000000E+00 -6.7264325920395E-01 + 448 4.4700000000000E+00 -6.7113819582051E-01 + 449 4.4800000000000E+00 -6.6963986872814E-01 + 450 4.4900000000000E+00 -6.6814823508609E-01 + 451 4.5000000000000E+00 -6.6666325226126E-01 + 452 4.5100000000000E+00 -6.6518487781552E-01 + 453 4.5200000000000E+00 -6.6371306949426E-01 + 454 4.5300000000000E+00 -6.6224778521659E-01 + 455 4.5400000000000E+00 -6.6078898306729E-01 + 456 4.5500000000000E+00 -6.5933662128985E-01 + 457 4.5600000000000E+00 -6.5789065828148E-01 + 458 4.5700000000000E+00 -6.5645105258944E-01 + 459 4.5800000000000E+00 -6.5501776290853E-01 + 460 4.5900000000000E+00 -6.5359074808053E-01 + 461 4.6000000000000E+00 -6.5216996709450E-01 + 462 4.6100000000000E+00 -6.5075537908853E-01 + 463 4.6200000000000E+00 -6.4934694335288E-01 + 464 4.6300000000000E+00 -6.4794461933400E-01 + 465 4.6400000000000E+00 -6.4654836663979E-01 + 466 4.6500000000000E+00 -6.4515814504589E-01 + 467 4.6600000000000E+00 -6.4377391450273E-01 + 468 4.6700000000000E+00 -6.4239563514361E-01 + 469 4.6800000000000E+00 -6.4102326729343E-01 + 470 4.6900000000000E+00 -6.3965677147801E-01 + 471 4.7000000000000E+00 -6.3829610843415E-01 + 472 4.7100000000000E+00 -6.3694123912003E-01 + 473 4.7200000000000E+00 -6.3559212472604E-01 + 474 4.7300000000000E+00 -6.3424872668589E-01 + 475 4.7400000000000E+00 -6.3291100668792E-01 + 476 4.7500000000000E+00 -6.3157892668660E-01 + 477 4.7600000000000E+00 -6.3025244891382E-01 + 478 4.7700000000000E+00 -6.2893153589043E-01 + 479 4.7800000000000E+00 -6.2761615043734E-01 + 480 4.7900000000000E+00 -6.2630625568650E-01 + 481 4.8000000000000E+00 -6.2500181509166E-01 + 482 4.8100000000000E+00 -6.2370279243859E-01 + 483 4.8200000000000E+00 -6.2240915185482E-01 + 484 4.8300000000000E+00 -6.2112085781907E-01 + 485 4.8400000000000E+00 -6.1983787516985E-01 + 486 4.8500000000000E+00 -6.1856016911342E-01 + 487 4.8600000000000E+00 -6.1728770523141E-01 + 488 4.8700000000000E+00 -6.1602044948715E-01 + 489 4.8800000000000E+00 -6.1475836823152E-01 + 490 4.8900000000000E+00 -6.1350142820814E-01 + 491 4.9000000000000E+00 -6.1224959655726E-01 + 492 4.9100000000000E+00 -6.1100284081904E-01 + 493 4.9200000000000E+00 -6.0976112893613E-01 + 494 4.9300000000000E+00 -6.0852442925484E-01 + 495 4.9400000000000E+00 -6.0729271052573E-01 + 496 4.9500000000000E+00 -6.0606594190339E-01 + 497 4.9600000000000E+00 -6.0484409294492E-01 + 498 4.9700000000000E+00 -6.0362713360775E-01 + 499 4.9800000000000E+00 -6.0241503424667E-01 + 500 4.9900000000000E+00 -6.0120776560965E-01 + 501 5.0000000000000E+00 -6.0000529883309E-01 + 502 5.0100000000000E+00 -5.9880760543625E-01 + 503 5.0200000000000E+00 -5.9761465731463E-01 + 504 5.0300000000000E+00 -5.9642642673287E-01 + 505 5.0400000000000E+00 -5.9524288631693E-01 + 506 5.0500000000000E+00 -5.9406400904534E-01 + 507 5.0600000000000E+00 -5.9288976824010E-01 + 508 5.0700000000000E+00 -5.9172013755699E-01 + 509 5.0800000000000E+00 -5.9055509097514E-01 + 510 5.0900000000000E+00 -5.8939460278640E-01 + 511 5.1000000000000E+00 -5.8823864758417E-01 + 512 5.1100000000000E+00 -5.8708720025193E-01 + 513 5.1200000000000E+00 -5.8594023595138E-01 + 514 5.1300000000000E+00 -5.8479773011052E-01 + 515 5.1400000000000E+00 -5.8365965841143E-01 + 516 5.1500000000000E+00 -5.8252599677797E-01 + 517 5.1600000000000E+00 -5.8139672136343E-01 + 518 5.1700000000000E+00 -5.8027180853819E-01 + 519 5.1800000000000E+00 -5.7915123487751E-01 + 520 5.1900000000000E+00 -5.7803497714924E-01 + 521 5.2000000000000E+00 -5.7692301230198E-01 + 522 5.2100000000000E+00 -5.7581531745331E-01 + 523 5.2200000000000E+00 -5.7471186987819E-01 + 524 5.2300000000000E+00 -5.7361264699798E-01 + 525 5.2400000000000E+00 -5.7251762636965E-01 + 526 5.2500000000000E+00 -5.7142678567527E-01 + 527 5.2600000000000E+00 -5.7034010271228E-01 + 528 5.2700000000000E+00 -5.6925755538413E-01 + 529 5.2800000000000E+00 -5.6817912169119E-01 + 530 5.2900000000000E+00 -5.6710477972264E-01 + 531 5.3000000000000E+00 -5.6603450769755E-01 + 532 5.3100000000000E+00 -5.6496828381550E-01 + 533 5.3200000000000E+00 -5.6390608629628E-01 + 534 5.3300000000000E+00 -5.6284789300507E-01 + 535 5.3400000000000E+00 -5.6179368248202E-01 + 536 5.3500000000000E+00 -5.6074343505167E-01 + 537 5.3600000000000E+00 -5.5969712944247E-01 + 538 5.3700000000000E+00 -5.5865474321284E-01 + 539 5.3800000000000E+00 -5.5761625301557E-01 + 540 5.3900000000000E+00 -5.5658163468224E-01 + 541 5.4000000000000E+00 -5.5555089392050E-01 + 542 5.4100000000000E+00 -5.5452395943853E-01 + 543 5.4200000000000E+00 -5.5350080313175E-01 + 544 5.4300000000000E+00 -5.5248134013012E-01 + 545 5.4400000000000E+00 -5.5146573921212E-01 + 546 5.4500000000000E+00 -5.5045418308968E-01 + 547 5.4600000000000E+00 -5.4944687023909E-01 + 548 5.4700000000000E+00 -5.4844370752474E-01 + 549 5.4800000000000E+00 -5.4744425961923E-01 + 550 5.4900000000000E+00 -5.4644815372931E-01 + 551 5.5000000000000E+00 -5.4545503046859E-01 + 552 5.5100000000000E+00 -5.4446513801899E-01 + 553 5.5200000000000E+00 -5.4347861835718E-01 + 554 5.5300000000000E+00 -5.4249576056366E-01 + 555 5.5400000000000E+00 -5.4151649835681E-01 + 556 5.5500000000000E+00 -5.4054080508591E-01 + 557 5.5600000000000E+00 -5.3956861805896E-01 + 558 5.5700000000000E+00 -5.3859991077764E-01 + 559 5.5800000000000E+00 -5.3763467829585E-01 + 560 5.5900000000000E+00 -5.3667289962066E-01 + 561 5.6000000000000E+00 -5.3571455509590E-01 + 562 5.6100000000000E+00 -5.3475962530155E-01 + 563 5.6200000000000E+00 -5.3380809255937E-01 + 564 5.6300000000000E+00 -5.3285994139474E-01 + 565 5.6400000000000E+00 -5.3191515276373E-01 + 566 5.6500000000000E+00 -5.3097370863533E-01 + 567 5.6600000000000E+00 -5.3003559116270E-01 + 568 5.6700000000000E+00 -5.2910078271200E-01 + 569 5.6800000000000E+00 -5.2816926585904E-01 + 570 5.6900000000000E+00 -5.2724102324858E-01 + 571 5.7000000000000E+00 -5.2631603764719E-01 + 572 5.7100000000000E+00 -5.2539429194215E-01 + 573 5.7200000000000E+00 -5.2447576914044E-01 + 574 5.7300000000000E+00 -5.2356045236767E-01 + 575 5.7400000000000E+00 -5.2264832486706E-01 + 576 5.7500000000000E+00 -5.2173936999839E-01 + 577 5.7600000000000E+00 -5.2083357123701E-01 + 578 5.7700000000000E+00 -5.1993091217284E-01 + 579 5.7800000000000E+00 -5.1903137650938E-01 + 580 5.7900000000000E+00 -5.1813494806270E-01 + 581 5.8000000000000E+00 -5.1724161076053E-01 + 582 5.8100000000000E+00 -5.1635134864122E-01 + 583 5.8200000000000E+00 -5.1546414585287E-01 + 584 5.8300000000000E+00 -5.1457998665233E-01 + 585 5.8400000000000E+00 -5.1369885540430E-01 + 586 5.8500000000000E+00 -5.1282073658037E-01 + 587 5.8600000000000E+00 -5.1194561475815E-01 + 588 5.8700000000000E+00 -5.1107347462036E-01 + 589 5.8800000000000E+00 -5.1020430095392E-01 + 590 5.8900000000000E+00 -5.0933807864908E-01 + 591 5.9000000000000E+00 -5.0847479269853E-01 + 592 5.9100000000000E+00 -5.0761442819654E-01 + 593 5.9200000000000E+00 -5.0675697033810E-01 + 594 5.9300000000000E+00 -5.0590240441809E-01 + 595 5.9400000000000E+00 -5.0505071583041E-01 + 596 5.9500000000000E+00 -5.0420189006715E-01 + 597 5.9600000000000E+00 -5.0335591271779E-01 + 598 5.9700000000000E+00 -5.0251276946837E-01 + 599 5.9800000000000E+00 -5.0167244610069E-01 + 600 5.9900000000000E+00 -5.0083492849148E-01 + 1 0.0000000000000E+00 1.7279395960699E+00 -2.8544944186137E-12 -3.2818961903209E+00 4.8721007228636E-09 1.7511699882688E+01 + 2 1.0000000000000E-02 1.7277755085569E+00 -3.2816043408479E-02 -3.2810206661771E+00 1.7509264726253E-01 1.7504391709746E+01 + 3 2.0000000000000E-02 1.7272833335637E+00 -6.5614578770270E-02 -3.2783948246224E+00 3.5003912808222E-01 1.7482470752039E+01 + 4 3.0000000000000E-02 1.7264633336563E+00 -9.8378112654101E-02 -3.2740208575596E+00 5.2469343636479E-01 1.7445962547257E+01 + 5 4.0000000000000E-02 1.7253159462011E+00 -1.3108918084313E-01 -3.2679024154750E+00 6.9890988671178E-01 1.7394907182277E+01 + 6 5.0000000000000E-02 1.7238417829997E+00 -1.6373036290264E-01 -3.2600446034375E+00 8.7254327476546E-01 1.7329360778298E+01 + 7 6.0000000000000E-02 1.7220416297787E+00 -1.9628429669857E-01 -3.2504539754862E+00 1.0454490375499E+00 1.7249395490412E+01 + 8 7.0000000000000E-02 1.7199164455342E+00 -2.2873369285270E-01 -3.2391385274152E+00 1.2174834138074E+00 1.7155099507047E+01 + 9 8.0000000000000E-02 1.7174673617326E+00 -2.6106134911744E-01 -3.2261076879614E+00 1.3885035994561E+00 1.7046578534734E+01 + 10 9.0000000000000E-02 1.7146956813672E+00 -2.9325016465516E-01 -3.2113723085159E+00 1.5583679000355E+00 1.6923941467602E+01 + 11 1.0000000000000E-01 1.7116028778738E+00 -3.2528315420610E-01 -3.1949446511539E+00 1.7269358913963E+00 1.6787337233507E+01 + 12 1.1000000000000E-01 1.7081905939044E+00 -3.5714346212935E-01 -3.1768383752049E+00 1.8940685761918E+00 1.6636908220664E+01 + 13 1.2000000000000E-01 1.7044606399612E+00 -3.8881437630184E-01 -3.1570685222802E+00 2.0596285218338E+00 1.6472818769762E+01 + 14 1.3000000000000E-01 1.7004149928927E+00 -4.2027934185997E-01 -3.1356514997952E+00 2.2234800218683E+00 1.6295250445783E+01 + 15 1.4000000000000E-01 1.6960557942533E+00 -4.5152197476912E-01 -3.1126050630123E+00 2.3854892383693E+00 1.6104396271646E+01 + 16 1.5000000000000E-01 1.6913853485275E+00 -4.8252607520624E-01 -3.0879482956304E+00 2.5455243462616E+00 1.5900464125300E+01 + 17 1.6000000000000E-01 1.6864061212222E+00 -5.1327564074121E-01 -3.0617015889424E+00 2.7034556748487E+00 1.5683678271318E+01 + 18 1.7000000000000E-01 1.6811207368274E+00 -5.4375487930266E-01 -3.0338866195867E+00 2.8591558485407E+00 1.5454273855205E+01 + 19 1.8000000000000E-01 1.6755319766489E+00 -5.7394822191450E-01 -3.0045263259302E+00 3.0124999201775E+00 1.5212500663901E+01 + 20 1.9000000000000E-01 1.6696427765145E+00 -6.0384033518952E-01 -2.9736448831054E+00 3.1633655051998E+00 1.4958621318761E+01 + 21 2.0000000000000E-01 1.6634562243569E+00 -6.3341613356669E-01 -2.9412676767408E+00 3.3116329103103E+00 1.4692911643111E+01 + 22 2.1000000000000E-01 1.6569755576755E+00 -6.6266079127954E-01 -2.9074212754135E+00 3.4571852595225E+00 1.4415659163687E+01 + 23 2.2000000000000E-01 1.6502041608793E+00 -6.9155975404264E-01 -2.8721334018672E+00 3.5999086157797E+00 1.4127163916154E+01 + 24 2.3000000000000E-01 1.6431455625152E+00 -7.2009875044444E-01 -2.8354329030273E+00 3.7396920990542E+00 1.3827737408366E+01 + 25 2.4000000000000E-01 1.6358034323836E+00 -7.4826380303420E-01 -2.7973497188556E+00 3.8764280007586E+00 1.3517702277403E+01 + 26 2.5000000000000E-01 1.6281815785446E+00 -7.7604123909205E-01 -2.7579148500858E+00 4.0100118931118E+00 1.3197391992817E+01 + 27 2.6000000000000E-01 1.6202839442182E+00 -8.0341770107078E-01 -2.7171603248804E+00 4.1403427353750E+00 1.2867150372172E+01 + 28 2.7000000000000E-01 1.6121146045816E+00 -8.3038015669916E-01 -2.6751191644536E+00 4.2673229744841E+00 1.2527331138024E+01 + 29 2.8000000000000E-01 1.6036777634678E+00 -8.5691590873639E-01 -2.6318253477047E+00 4.3908586420356E+00 1.2178297364083E+01 + 30 2.9000000000000E-01 1.5949777499675E+00 -8.8301260436818E-01 -2.5873137749091E+00 4.5108594462284E+00 1.1820421195941E+01 + 31 3.0000000000000E-01 1.5860190149399E+00 -9.0865824423522E-01 -2.5416202305121E+00 4.6272388589839E+00 1.1454083180239E+01 + 32 3.1000000000000E-01 1.5768061274340E+00 -9.3384119108526E-01 -2.4947813450764E+00 4.7399141983450E+00 1.1079671910534E+01 + 33 3.2000000000000E-01 1.5673437710265E+00 -9.5855017804073E-01 -2.4468345564295E+00 4.8488067056616E+00 1.0697583388456E+01 + 34 3.3000000000000E-01 1.5576367400778E+00 -9.8277431647396E-01 -2.3978180700645E+00 4.9538416180730E+00 1.0308220652945E+01 + 35 3.4000000000000E-01 1.5476899359121E+00 -1.0065031034829E+00 -2.3477708188424E+00 5.0549482356550E+00 9.9119931742047E+00 + 36 3.5000000000000E-01 1.5375083629243E+00 -1.0297264289606E+00 -2.2967324220495E+00 5.1520599832132E+00 9.5093163632242E+00 + 37 3.6000000000000E-01 1.5270971246186E+00 -1.0524345822522E+00 -2.2447431438611E+00 5.2451144670147E+00 9.1006109783399E+00 + 38 3.7000000000000E-01 1.5164614195822E+00 -1.0746182583942E+00 -2.1918438512667E+00 5.3340535261730E+00 8.6863027433706E+00 + 39 3.8000000000000E-01 1.5056065373991E+00 -1.0962685639295E+00 -2.1380759715071E+00 5.4188232784870E+00 8.2668216161016E+00 + 40 3.9000000000000E-01 1.4945378545077E+00 -1.1173770222961E+00 -2.0834814490801E+00 5.4993741610460E+00 7.8426013670494E+00 + 41 4.0000000000000E-01 1.4832608300068E+00 -1.1379355787824E+00 -2.0281027023681E+00 5.5756609652080E+00 7.4140790115376E+00 + 42 4.1000000000000E-01 1.4717810014139E+00 -1.1579366050482E+00 -1.9719825799427E+00 5.6476428662860E+00 6.9816942233095E+00 + 43 4.2000000000000E-01 1.4601039803811E+00 -1.1773729032069E+00 -1.9151643166005E+00 5.7152834474953E+00 6.5458888249862E+00 + 44 4.3000000000000E-01 1.4482354483714E+00 -1.1962377094669E+00 -1.8576914891863E+00 5.7785507186540E+00 6.1071062157007E+00 + 45 4.4000000000000E-01 1.4361811523020E+00 -1.2145246973307E+00 -1.7996079722571E+00 5.8374171291549E+00 5.6657908228483E+00 + 46 4.5000000000000E-01 1.4239469001567E+00 -1.2322279803499E+00 -1.7409578936446E+00 5.8918595755597E+00 5.2223875580362E+00 + 47 4.6000000000000E-01 1.4115385565741E+00 -1.2493421144351E+00 -1.6817855899675E+00 5.9418594036977E+00 4.7773412707912E+00 + 48 4.7000000000000E-01 1.3989620384136E+00 -1.2658620997221E+00 -1.6221355621524E+00 5.9874024052428E+00 4.3310962046385E+00 + 49 4.8000000000000E-01 1.3862233103060E+00 -1.2817833819920E+00 -1.5620524310140E+00 6.0284788088792E+00 3.8840954223128E+00 + 50 4.9000000000000E-01 1.3733283801921E+00 -1.2971018536492E+00 -1.5015808929521E+00 6.0650832661451E+00 3.4367803236764E+00 + 51 5.0000000000000E-01 1.3602832948529E+00 -1.3118138542556E+00 -1.4407656758161E+00 6.0972148318380E+00 2.9895900831753E+00 + 52 5.1000000000000E-01 1.3470941354375E+00 -1.3259161706261E+00 -1.3796514949930E+00 6.1248769391393E+00 2.5429611242470E+00 + 53 5.2000000000000E-01 1.3337670129917E+00 -1.3394060364851E+00 -1.3182830097690E+00 6.1480773694992E+00 2.0973265938049E+00 + 54 5.3000000000000E-01 1.3203080639927E+00 -1.3522811316889E+00 -1.2567047800190E+00 6.1668282174819E+00 1.6531158654887E+00 + 55 5.4000000000000E-01 1.3067234458934E+00 -1.3645395810161E+00 -1.1949612232730E+00 6.1811458502961E+00 1.2107540221068E+00 + 56 5.5000000000000E-01 1.2930193326808E+00 -1.3761799525318E+00 -1.1330965722126E+00 6.1910508624784E+00 7.7066136574198E-01 + 57 5.6000000000000E-01 1.2792019104533E+00 -1.3872012555285E+00 -1.0711548326448E+00 6.1965680256637E+00 3.3325292936187E-01 + 58 5.7000000000000E-01 1.2652773730202E+00 -1.3976029380489E+00 -1.0091797420022E+00 6.1977262334246E+00 -1.0106200833082E-01 + 59 5.8000000000000E-01 1.2512519175289E+00 -1.4073848839976E+00 -9.4721472841945E-01 6.1945584414940E+00 -5.3188037528942E-01 + 60 5.9000000000000E-01 1.2371317401216E+00 -1.4165474098458E+00 -8.8530287042991E-01 6.1871016032682E+00 -9.5880577093825E-01 + 61 6.0000000000000E-01 1.2229230316284E+00 -1.4250912609367E+00 -8.2348685732928E-01 6.1753966009860E+00 -1.3814489224585E+00 + 62 6.1000000000000E-01 1.2086319732984E+00 -1.4330176073976E+00 -7.6180895025108E-01 6.1594881723278E+00 -1.7994280812987E+00 + 63 6.2000000000000E-01 1.1942647325739E+00 -1.4403280396671E+00 -7.0031094399615E-01 6.1394248328618E+00 -2.2123694705289E+00 + 64 6.3000000000000E-01 1.1798274589116E+00 -1.4470245636440E+00 -6.3903412965832E-01 6.1152587944368E+00 -2.6199076885853E+00 + 65 6.4000000000000E-01 1.1653262796532E+00 -1.4531095954668E+00 -5.7801925808727E-01 6.0870458794464E+00 -3.0216860898588E+00 + 66 6.5000000000000E-01 1.1507672959511E+00 -1.4585859559326E+00 -5.1730650422703E-01 6.0548454314145E+00 -3.4173571651555E+00 + 67 6.6000000000000E-01 1.1361565787509E+00 -1.4634568645630E+00 -4.5693543236810E-01 6.0187202216805E+00 -3.8065829076372E+00 + 68 6.7000000000000E-01 1.1215001648356E+00 -1.4677259333281E+00 -3.9694496234965E-01 5.9787363527831E+00 -4.1890351445171E+00 + 69 6.8000000000000E-01 1.1068040529333E+00 -1.4713971600368E+00 -3.3737333674552E-01 5.9349631582571E+00 -4.5643958926217E+00 + 70 6.9000000000000E-01 1.0920741998939E+00 -1.4744749214049E+00 -2.7825808906830E-01 5.8874730992986E+00 -4.9323576736961E+00 + 71 7.0000000000000E-01 1.0773165169356E+00 -1.4769639658092E+00 -2.1963601302277E-01 5.8363416583828E+00 -5.2926237660310E+00 + 72 7.1000000000000E-01 1.0625368659656E+00 -1.4788694057403E+00 -1.6154313283743E-01 5.7816472298363E+00 -5.6449085232896E+00 + 73 7.2000000000000E-01 1.0477410559785E+00 -1.4801967099645E+00 -1.0401467470301E-01 5.7234710078456E+00 -5.9889376790462E+00 + 74 7.3000000000000E-01 1.0329348395333E+00 -1.4809516954049E+00 -4.7085039345803E-02 5.6618968718977E+00 -6.3244485094091E+00 + 75 7.4000000000000E-01 1.0181239093141E+00 -1.4811405187547E+00 9.2122242422278E-03 5.5970112696987E+00 -6.6511901195538E+00 + 76 7.5000000000000E-01 1.0033138947750E+00 -1.4807696678333E+00 6.4844443891162E-02 5.5289030979441E+00 -6.9689236321907E+00 + 77 7.6000000000000E-01 9.8851035887298E-01 -1.4798459526975E+00 1.1977984813874E-01 5.4576635810775E+00 -7.2774223802209E+00 + 78 7.7000000000000E-01 9.7371879489156E-01 -1.4783764965205E+00 1.7398758889481E-01 5.3833861482684E+00 -7.5764721407313E+00 + 79 7.8000000000000E-01 9.5894462335558E-01 -1.4763687262495E+00 2.2743776286438E-01 5.3061663086042E+00 -7.8658712082941E+00 + 80 7.9000000000000E-01 9.4419318904126E-01 -1.4738303630563E+00 2.8010143171668E-01 5.2261015247688E+00 -8.1454305398395E+00 + 81 8.0000000000000E-01 9.2946975808253E-01 -1.4707694125917E+00 3.3195064098631E-01 5.1432910856033E+00 -8.4149739757050E+00 + 82 8.1000000000000E-01 9.1477951517570E-01 -1.4671941550582E+00 3.8295843768987E-01 5.0578359771631E+00 -8.6743382313085E+00 + 83 8.2000000000000E-01 9.0012756088432E-01 -1.4631131351118E+00 4.3309888665423E-01 4.9698387538315E+00 -8.9233730568343E+00 + 84 8.3000000000000E-01 8.8551890904575E-01 -1.4585351516083E+00 4.8234708554104E-01 4.8794034065229E+00 -9.1619412132101E+00 + 85 8.4000000000000E-01 8.7095848428107E-01 -1.4534692472049E+00 5.3067917856884E-01 4.7866352337446E+00 -9.3899186074867E+00 + 86 8.5000000000000E-01 8.5645111960962E-01 -1.4479246978315E+00 5.7807236892071E-01 4.6916407075889E+00 -9.6071943195423E+00 + 87 8.6000000000000E-01 8.4200155416937E-01 -1.4419110020446E+00 6.2450492983877E-01 4.5945273459587E+00 -9.8136707386755E+00 + 88 8.7000000000000E-01 8.2761443104434E-01 -1.4354378702769E+00 6.6995621439617E-01 4.4954035774760E+00 -1.0009262901382E+01 + 89 8.8000000000000E-01 8.1329429520000E-01 -1.4285152139951E+00 7.1440666397205E-01 4.3943786107946E+00 -1.0193899142129E+01 + 90 8.9000000000000E-01 7.9904559152745E-01 -1.4211531347803E+00 7.5783781539448E-01 4.2915622981341E+00 -1.0367522834581E+01 + 91 9.0000000000000E-01 7.8487266299715E-01 -1.4133619133432E+00 8.0023230676437E-01 4.1870650464358E+00 -1.0530087566461E+01 + 92 9.1000000000000E-01 7.7077974892275E-01 -1.4051519984884E+00 8.4157388206348E-01 4.0809976072299E+00 -1.0681548881640E+01 + 93 9.2000000000000E-01 7.5677098333560E-01 -1.3965339960368E+00 8.8184739464459E-01 3.9734709029555E+00 -1.0821926828825E+01 + 94 9.3000000000000E-01 7.4285039346990E-01 -1.3875186577210E+00 9.2103880763720E-01 3.8645963250505E+00 -1.0951152913728E+01 + 95 9.4000000000000E-01 7.2902189835932E-01 -1.3781168700829E+00 9.5913519772468E-01 3.7544848299174E+00 -1.1069286307147E+01 + 96 9.5000000000000E-01 7.1528930754442E-01 -1.3683396433438E+00 9.9612475156787E-01 3.6432475495151E+00 -1.1176322110320E+01 + 97 9.6000000000000E-01 7.0165631989138E-01 -1.3581981003080E+00 1.0319967654119E+00 3.5309952686164E+00 -1.1272293267489E+01 + 98 9.7000000000000E-01 6.8812652252161E-01 -1.3477034652830E+00 1.0667416417776E+00 3.4178384220881E+00 -1.1357243505118E+01 + 99 9.8000000000000E-01 6.7470338985195E-01 -1.3368670530374E+00 1.1003508851838E+00 3.3038869543487E+00 -1.1431227537555E+01 + 100 9.9000000000000E-01 6.6139028274509E-01 -1.3257002578068E+00 1.1328170966729E+00 3.1892502052820E+00 -1.1494311763554E+01 + 101 1.0000000000000E+00 6.4819044776961E-01 -1.3142145423609E+00 1.1641339671719E+00 3.0740367928508E+00 -1.1546574204920E+01 + 102 1.0100000000000E+00 6.3510701656899E-01 -1.3024214271426E+00 1.1942962696929E+00 2.9583544977009E+00 -1.1588104089860E+01 + 103 1.0200000000000E+00 6.2214300533889E-01 -1.2903324794911E+00 1.2232998504103E+00 2.8423101526091E+00 -1.1619001844513E+01 + 104 1.0300000000000E+00 6.0930131441162E-01 -1.2779593029596E+00 1.2511416186225E+00 2.7260095319525E+00 -1.1639378615051E+01 + 105 1.0400000000000E+00 5.9658472794701E-01 -1.2653135267382E+00 1.2778195356378E+00 2.6095572455443E+00 -1.1649356149699E+01 + 106 1.0500000000000E+00 5.8399591372846E-01 -1.2524067951944E+00 1.3033326026028E+00 2.4930566342153E+00 -1.1649066404820E+01 + 107 1.0600000000000E+00 5.7153742306290E-01 -1.2392507575395E+00 1.3276808473051E+00 2.3766096685538E+00 -1.1638651471065E+01 + 108 1.0700000000000E+00 5.5921169078346E-01 -1.2258570576330E+00 1.3508653099777E+00 2.2603168544346E+00 -1.1618263283659E+01 + 109 1.0800000000000E+00 5.4702103535342E-01 -1.2122373239308E+00 1.3728880281398E+00 2.1442771165580E+00 -1.1588060844411E+01 + 110 1.0900000000000E+00 5.3496765906973E-01 -1.1984031595967E+00 1.3937520205356E+00 2.0285877672565E+00 -1.1548219893297E+01 + 111 1.1000000000000E+00 5.2305364836484E-01 -1.1843661327693E+00 1.4134612698670E+00 1.9133442963182E+00 -1.1498909010785E+01 + 112 1.1100000000000E+00 5.1128097420478E-01 -1.1701377670143E+00 1.4320207055856E+00 1.7986404802786E+00 -1.1440327876889E+01 + 113 1.1200000000000E+00 4.9965149258191E-01 -1.1557295319490E+00 1.4494361842212E+00 1.6845680321300E+00 -1.1372661958010E+01 + 114 1.1300000000000E+00 4.8816694510050E-01 -1.1411528340692E+00 1.4657144706643E+00 1.5712168385768E+00 -1.1296116805013E+01 + 115 1.1400000000000E+00 4.7682895965296E-01 -1.1264190077636E+00 1.4808632176305E+00 1.4586745707864E+00 -1.1210908214324E+01 + 116 1.1500000000000E+00 4.6563905118500E-01 -1.1115393065453E+00 1.4948909442409E+00 1.3470268756449E+00 -1.1117242067889E+01 + 117 1.1600000000000E+00 4.5459862254732E-01 -1.0965248944890E+00 1.5078070151649E+00 1.2363571162007E+00 -1.1015356972754E+01 + 118 1.1700000000000E+00 4.4370896543191E-01 -1.0813868378945E+00 1.5196216170896E+00 1.1267464360975E+00 -1.0905465779494E+01 + 119 1.1800000000000E+00 4.3297126139054E-01 -1.0661360971731E+00 1.5303457370680E+00 1.0182736316360E+00 -1.0787822805749E+01 + 120 1.1900000000000E+00 4.2238658293323E-01 -1.0507835189688E+00 1.5399911374800E+00 9.1101507741148E-01 -1.0662653284315E+01 + 121 1.2000000000000E+00 4.1195589470432E-01 -1.0353398285201E+00 1.5485703331655E+00 8.0504480074865E-01 -1.0530212930972E+01 + 122 1.2100000000000E+00 4.0168005473375E-01 -1.0198156222595E+00 1.5560965660613E+00 7.0043421527403E-01 -1.0390753382382E+01 + 123 1.2200000000000E+00 3.9155981576101E-01 -1.0042213606706E+00 1.5625837800369E+00 5.9725231150222E-01 -1.0244521978801E+01 + 124 1.2300000000000E+00 3.8159582662935E-01 -9.8856736139100E-01 1.5680465960173E+00 4.9556543859736E-01 -1.0091790335811E+01 + 125 1.2400000000000E+00 3.7178863374764E-01 -9.7286379257650E-01 1.5725002850262E+00 3.9543734522005E-01 -9.9328088937378E+00 + 126 1.2500000000000E+00 3.6213868261726E-01 -9.5712066652710E-01 1.5759607429574E+00 2.9692916957534E-01 -9.7678538373085E+00 + 127 1.2600000000000E+00 3.5264631942145E-01 -9.4134783357364E-01 1.5784444630683E+00 2.0009930248142E-01 -9.5971893395287E+00 + 128 1.2700000000000E+00 3.4331179267444E-01 -9.2555497623816E-01 1.5799685095823E+00 1.0500351390851E-01 -9.4210855645841E+00 + 129 1.2800000000000E+00 3.3413525492763E-01 -9.0975160365794E-01 1.5805504905402E+00 1.1694790882204E-02 -9.2398216434649E+00 + 130 1.2900000000000E+00 3.2511676453016E-01 -8.9394704628639E-01 1.5802085300942E+00 -7.9776613450617E-02 -9.0536663075544E+00 + 131 1.3000000000000E+00 3.1625628744110E-01 -8.7815045086801E-01 1.5789612414529E+00 -1.6936316000394E-01 -8.8628984284406E+00 + 132 1.3100000000000E+00 3.0755369909055E-01 -8.6237077568464E-01 1.5768276990792E+00 -2.5702014124578E-01 -8.6677980463722E+00 + 133 1.3200000000000E+00 2.9900878628686E-01 -8.4661678608478E-01 1.5738274107364E+00 -3.4270558371076E-01 -8.4686367313098E+00 + 134 1.3300000000000E+00 2.9062124916715E-01 -8.3089705028592E-01 1.5699802901989E+00 -4.2638028136257E-01 -8.2656969360440E+00 + 135 1.3400000000000E+00 2.8239070318848E-01 -8.1521993545469E-01 1.5653066291555E+00 -5.0800785589430E-01 -8.0592566979542E+00 + 136 1.3500000000000E+00 2.7431668115677E-01 -7.9959360406806E-01 1.5598270693172E+00 -5.8755465191348E-01 -7.8495880230315E+00 + 137 1.3600000000000E+00 2.6639863529074E-01 -7.8402601054848E-01 1.5535625752552E+00 -6.6498979984012E-01 -7.6369737946392E+00 + 138 1.3700000000000E+00 2.5863593931817E-01 -7.6852489817640E-01 1.5465344060915E+00 -7.4028520552395E-01 -7.4216832808524E+00 + 139 1.3800000000000E+00 2.5102789060154E-01 -7.5309779628099E-01 1.5387640886161E+00 -8.1341546454504E-01 -7.2039922216271E+00 + 140 1.3900000000000E+00 2.4357371229050E-01 -7.3775201769940E-01 1.5302733896451E+00 -8.8435795889309E-01 -6.9841737079840E+00 + 141 1.4000000000000E+00 2.3627255549833E-01 -7.2249465651495E-01 1.5210842888158E+00 -9.5309273022518E-01 -6.7624926436418E+00 + 142 1.4100000000000E+00 2.2912350149968E-01 -7.0733258606074E-01 1.5112189519964E+00 -1.0196025029387E+00 -6.5392187748928E+00 + 143 1.4200000000000E+00 2.2212556394691E-01 -6.9227245719243E-01 1.5006997043783E+00 -1.0838726769096E+00 -6.3146161476731E+00 + 144 1.4300000000000E+00 2.1527769110243E-01 -6.7732069682738E-01 1.4895490040600E+00 -1.1458912560944E+00 -6.0889426277615E+00 + 145 1.4400000000000E+00 2.0857876808426E-01 -6.6248350674522E-01 1.4777894162423E+00 -1.2056488256982E+00 -5.8624577960781E+00 + 146 1.4500000000000E+00 2.0202761912235E-01 -6.4776686264577E-01 1.4654435873009E+00 -1.2631385519135E+00 -5.6354147625563E+00 + 147 1.4600000000000E+00 1.9562300982300E-01 -6.3317651346561E-01 1.4525342194549E+00 -1.3183560860036E+00 -5.4080611939798E+00 + 148 1.4700000000000E+00 1.8936364943888E-01 -6.1871798094260E-01 1.4390840460230E+00 -1.3712995684193E+00 -5.1806451545129E+00 + 149 1.4800000000000E+00 1.8324819314215E-01 -6.0439655942980E-01 1.4251158065945E+00 -1.4219695777781E+00 -4.9534056397449E+00 + 150 1.4900000000000E+00 1.7727524429823E-01 -5.9021731595271E-01 1.4106522231694E+00 -1.4703690548724E+00 -4.7265780535847E+00 + 151 1.5000000000000E+00 1.7144335673779E-01 -5.7618509050313E-01 1.3957159765599E+00 -1.5165032895026E+00 -4.5003954738717E+00 + 152 1.5100000000000E+00 1.6575103702466E-01 -5.6230449656774E-01 1.3803296831556E+00 -1.5603798656429E+00 -4.2750830686398E+00 + 153 1.5200000000000E+00 1.6019674671724E-01 -5.4857992188581E-01 1.3645158723518E+00 -1.6020085829936E+00 -4.0508601522995E+00 + 154 1.5300000000000E+00 1.5477890462131E-01 -5.3501552942908E-01 1.3482969646523E+00 -1.6414014243779E+00 -3.8279437317714E+00 + 155 1.5400000000000E+00 1.4949588903185E-01 -5.2161525859917E-01 1.3316952499524E+00 -1.6785725079989E+00 -3.6065422312265E+00 + 156 1.5500000000000E+00 1.4434603996188E-01 -5.0838282663932E-01 1.3147328667053E+00 -1.7135379947372E+00 -3.3868582455562E+00 + 157 1.5600000000000E+00 1.3932766135615E-01 -4.9532173024962E-01 1.2974317816707E+00 -1.7463160622392E+00 -3.1690908438398E+00 + 158 1.5700000000000E+00 1.3443902328762E-01 -4.8243524740454E-01 1.2798137699874E+00 -1.7769268344439E+00 -2.9534301002464E+00 + 159 1.5800000000000E+00 1.2967836413483E-01 -4.6972643936462E-01 1.2619003962018E+00 -1.8053923012996E+00 -2.7400602322619E+00 + 160 1.5900000000000E+00 1.2504389273822E-01 -4.5719815287497E-01 1.2437129958022E+00 -1.8317362741375E+00 -2.5291606641850E+00 + 161 1.6000000000000E+00 1.2053379053347E-01 -4.4485302254602E-01 1.2252726573224E+00 -1.8559843222063E+00 -2.3209031805689E+00 + 162 1.6100000000000E+00 1.1614621366030E-01 -4.3269347340955E-01 1.2066002051333E+00 -1.8781636917281E+00 -2.1154516393961E+00 + 163 1.6200000000000E+00 1.1187929504468E-01 -4.2072172364317E-01 1.1877161830693E+00 -1.8983032382666E+00 -1.9129648439998E+00 + 164 1.6300000000000E+00 1.0773114645315E-01 -4.0893978745490E-01 1.1686408385513E+00 -1.9164333791725E+00 -1.7135950230295E+00 + 165 1.6400000000000E+00 1.0369986051739E-01 -3.9734947812468E-01 1.1493941073515E+00 -1.9325860075445E+00 -1.5174855937012E+00 + 166 1.6500000000000E+00 9.9783512727693E-02 -3.8595241119286E-01 1.1299955992759E+00 -1.9467944177431E+00 -1.3247739148143E+00 + 167 1.6600000000000E+00 9.5980163393853E-02 -3.7475000778913E-01 1.1104645843960E+00 -1.9590932503015E+00 -1.1355913650084E+00 + 168 1.6700000000000E+00 9.2287859572027E-02 -3.6374349809608E-01 1.0908199799463E+00 -1.9695184200519E+00 -9.5006110350307E-01 + 169 1.6800000000000E+00 8.8704636956375E-02 -3.5293392493987E-01 1.0710803379786E+00 -1.9781070323778E+00 -7.6829855044162E-01 + 170 1.6900000000000E+00 8.5228521734165E-02 -3.4232214750048E-01 1.0512638338379E+00 -1.9848973176281E+00 -5.9041374362981E-01 + 171 1.7000000000000E+00 8.1857532403220E-02 -3.3190884513384E-01 1.0313882551623E+00 -1.9899285751245E+00 -4.1650912627035E-01 + 172 1.7100000000000E+00 7.8589681550589E-02 -3.2169452130135E-01 1.0114709916086E+00 -1.9932410813144E+00 -2.4667854087827E-01 + 173 1.7200000000000E+00 7.5422977591439E-02 -3.1167950759703E-01 9.9152902551215E-01 -1.9948760221004E+00 -8.1010574128590E-02 + 174 1.7300000000000E+00 7.2355426467216E-02 -3.0186396786518E-01 9.7157892299543E-01 -1.9948754402146E+00 8.0413336219593E-02 + 175 1.7400000000000E+00 6.9385033302185E-02 -2.9224790240445E-01 9.5163682582611E-01 -1.9932821464075E+00 2.3752021007458E-01 + 176 1.7500000000000E+00 6.6509804017551E-02 -2.8283115224812E-01 9.3171844414450E-01 -1.9901396501941E+00 3.9024311019480E-01 + 177 1.7600000000000E+00 6.3727746902412E-02 -2.7361340351444E-01 9.1183904972685E-01 -1.9854921010081E+00 5.3852108581115E-01 + 178 1.7700000000000E+00 6.1036874140891E-02 -2.6459419182126E-01 8.9201346995624E-01 -1.9793842196507E+00 6.8230198375055E-01 + 179 1.7800000000000E+00 5.8435203294826E-02 -2.5577290675696E-01 8.7225608247849E-01 -1.9718612082262E+00 8.2153920065807E-01 + 180 1.7900000000000E+00 5.5920758741501E-02 -2.4714879640142E-01 8.5258081075587E-01 -1.9629687185842E+00 9.5619137756025E-01 + 181 1.8000000000000E+00 5.3491573065949E-02 -2.3872097188814E-01 8.3300111970085E-01 -1.9527527643004E+00 1.0862288868981E+00 + 182 1.8100000000000E+00 5.1145688407437E-02 -2.3048841200836E-01 8.1353001278551E-01 -1.9412596192681E+00 1.2116235468230E+00 + 183 1.8200000000000E+00 4.8881157759756E-02 -2.2244996783547E-01 7.9418002940926E-01 -1.9285358493842E+00 1.3323507581198E+00 + 184 1.8300000000000E+00 4.6696046225181E-02 -2.1460436738102E-01 7.7496324212259E-01 -1.9146281933004E+00 1.4484016069627E+00 + 185 1.8400000000000E+00 4.4588432221699E-02 -2.0695022027038E-01 7.5589125590189E-01 -1.8995834260721E+00 1.5597708154162E+00 + 186 1.8500000000000E+00 4.2556408643479E-02 -1.9948602241731E-01 7.3697520776022E-01 -1.8834484074497E+00 1.6664502961615E+00 + 187 1.8600000000000E+00 4.0598083974621E-02 -1.9221016070966E-01 7.1822576560090E-01 -1.8662700375382E+00 1.7684446579602E+00 + 188 1.8700000000000E+00 3.8711583355897E-02 -1.8512091770152E-01 6.9965312892465E-01 -1.8480950867808E+00 1.8657680212233E+00 + 189 1.8800000000000E+00 3.6895049604747E-02 -1.7821647628587E-01 6.8126703027991E-01 -1.8289702035551E+00 1.9584334101200E+00 + 190 1.8900000000000E+00 3.5146644188525E-02 -1.7149492436197E-01 6.6307673631274E-01 -1.8089418767955E+00 2.0464613774133E+00 + 191 1.9000000000000E+00 3.3464548151192E-02 -1.6495425948253E-01 6.4509105005639E-01 -1.7880563454688E+00 2.1298788979036E+00 + 192 1.9100000000000E+00 3.1846962993640E-02 -1.5859239347738E-01 6.2731831353310E-01 -1.7663595635695E+00 2.2087170555042E+00 + 193 1.9200000000000E+00 3.0292111507914E-02 -1.5240715704846E-01 6.0976641085351E-01 -1.7438971482904E+00 2.2830121929708E+00 + 194 1.9300000000000E+00 2.8798238565660E-02 -1.4639630433116E-01 5.9244277187506E-01 -1.7207143257823E+00 2.3528057146223E+00 + 195 1.9400000000000E+00 2.7363611861144E-02 -1.4055751741655E-01 5.7535437633399E-01 -1.6968558878225E+00 2.4181432123083E+00 + 196 1.9500000000000E+00 2.5986522609259E-02 -1.3488841083007E-01 5.5850775839970E-01 -1.6723661479860E+00 2.4790748932676E+00 + 197 1.9600000000000E+00 2.4665286198991E-02 -1.2938653596269E-01 5.4190901169121E-01 -1.6472888939771E+00 2.5356555236391E+00 + 198 1.9700000000000E+00 2.3398242802821E-02 -1.2404938544920E-01 5.2556379476475E-01 -1.6216673458709E+00 2.5879437882615E+00 + 199 1.9800000000000E+00 2.2183757942631E-02 -1.1887439748990E-01 5.0947733696665E-01 -1.5955441181130E+00 2.6360021933676E+00 + 200 1.9900000000000E+00 2.1020223012692E-02 -1.1385896011180E-01 4.9365444469078E-01 -1.5689611807963E+00 2.6798970716035E+00 + 201 2.0000000000000E+00 1.9906055760358E-02 -1.0900041536524E-01 4.7809950800846E-01 -1.5419598221119E+00 2.7196984305048E+00 + 202 2.0100000000000E+00 1.8839700725129E-02 -1.0429606345245E-01 4.6281650766518E-01 -1.5145806131593E+00 2.7554796227605E+00 + 203 2.0200000000000E+00 1.7819629636791E-02 -9.9743166784438E-02 4.4780902241846E-01 -1.4868633757853E+00 2.7873170728304E+00 + 204 2.0300000000000E+00 1.6844341773353E-02 -9.5338953962790E-02 4.3308023667673E-01 -1.4588471529821E+00 2.8152902148469E+00 + 205 2.0400000000000E+00 1.5912364279554E-02 -9.1080623683866E-02 4.1863294843850E-01 -1.4305701782349E+00 2.8394814254095E+00 + 206 2.0500000000000E+00 1.5022252446731E-02 -8.6965348561842E-02 4.0446957753356E-01 -1.4020698479371E+00 2.8599756882697E+00 + 207 2.0600000000000E+00 1.4172589954875E-02 -8.2990278868151E-02 3.9059217411667E-01 -1.3733826967457E+00 2.8768603438530E+00 + 208 2.0700000000000E+00 1.3361989077717E-02 -7.9152546184770E-02 3.7700242739954E-01 -1.3445443746888E+00 2.8902249706888E+00 + 209 2.0800000000000E+00 1.2589090851725E-02 -7.5449266969028E-02 3.6370167461050E-01 -1.3155896252296E+00 2.9001612826716E+00 + 210 2.0900000000000E+00 1.1852565209902E-02 -7.1877546027777E-02 3.5069091015947E-01 -1.2865522647810E+00 2.9067629355327E+00 + 211 2.1000000000000E+00 1.1151111081309E-02 -6.8434479898925E-02 3.3797079500573E-01 -1.2574651646849E+00 2.9101252037201E+00 + 212 2.1100000000000E+00 1.0483456457232E-02 -6.5117160138399E-02 3.2554166618393E-01 -1.2283602362454E+00 2.9103448362263E+00 + 213 2.1200000000000E+00 9.8483584249774E-03 -6.1922676511149E-02 3.1340354647579E-01 -1.1992684163227E+00 2.9075199857132E+00 + 214 2.1300000000000E+00 9.2446031702210E-03 -5.8848120084760E-02 3.0155615422188E-01 -1.1702196536358E+00 2.9017500485710E+00 + 215 2.1400000000000E+00 8.6710059489323E-03 -5.5890586224235E-02 2.8999891326588E-01 -1.1412428981242E+00 2.8931353148545E+00 + 216 2.1500000000000E+00 8.1264110298397E-03 -5.3047177486877E-02 2.7873096297776E-01 -1.1123660930342E+00 2.8817768744654E+00 + 217 2.1600000000000E+00 7.6096916084515E-03 -5.0315006416576E-02 2.6775116836126E-01 -1.0836161670318E+00 2.8677765267102E+00 + 218 2.1700000000000E+00 7.1197496936417E-03 -4.7691198236638E-02 2.5705813023339E-01 -1.0550190278274E+00 2.8512365997552E+00 + 219 2.1800000000000E+00 6.6555159678170E-03 -4.5172893440502E-02 2.4665019545743E-01 -1.0265995583273E+00 2.8322596933625E+00 + 220 2.1900000000000E+00 6.2159496216885E-03 -4.2757250280019E-02 2.3652546719919E-01 -9.9838161468831E-01 2.8109485603194E+00 + 221 2.2000000000000E+00 5.8000381646738E-03 -4.0441447151059E-02 2.2668181520193E-01 -9.7038802519725E-01 2.7874059947800E+00 + 222 2.2100000000000E+00 5.4067972119572E-03 -3.8222684876344E-02 2.1711688606480E-01 -9.4264059058075E-01 2.7617346832142E+00 + 223 2.2200000000000E+00 5.0352702492347E-03 -3.6098188885532E-02 2.0782811350969E-01 -9.1516008598389E-01 2.7340370250974E+00 + 224 2.2300000000000E+00 4.6845283761723E-03 -3.4065211292781E-02 1.9881272862072E-01 -8.8796626466533E-01 2.7044149719760E+00 + 225 2.2400000000000E+00 4.3536700295986E-03 -3.2121032872090E-02 1.9006777003791E-01 -8.6107786310159E-01 2.6729699200657E+00 + 226 2.2500000000000E+00 4.0418206874539E-03 -3.0262964931009E-02 1.8159009409547E-01 -8.3451260707390E-01 2.6398025947742E+00 + 227 2.2600000000000E+00 3.7481325545072E-03 -2.8488351083284E-02 1.7337638489284E-01 -8.0828721896150E-01 2.6050129146658E+00 + 228 2.2700000000000E+00 3.4717842308493E-03 -2.6794568921173E-02 1.6542316428713E-01 -7.8241742668359E-01 2.5686998293871E+00 + 229 2.2800000000000E+00 3.2119803641614E-03 -2.5179031588304E-02 1.5772680178585E-01 -7.5691797394983E-01 2.5309612243674E+00 + 230 2.2900000000000E+00 2.9679512867472E-03 -2.3639189254148E-02 1.5028352433441E-01 -7.3180263136371E-01 2.4918938233324E+00 + 231 2.3000000000000E+00 2.7389526383080E-03 -2.2172530491189E-02 1.4308942598782E-01 -7.0708420847835E-01 2.4515930792301E+00 + 232 2.3100000000000E+00 2.5242649754274E-03 -2.0776583555984E-02 1.3614047745572E-01 -6.8277456725020E-01 2.4101530443789E+00 + 233 2.3200000000000E+00 2.3231933687214E-03 -1.9448917575476E-02 1.2943253550612E-01 -6.5888463651110E-01 2.3676662780044E+00 + 234 2.3300000000000E+00 2.1350669885921E-03 -1.8187143640007E-02 1.2296135222047E-01 -6.3542442732833E-01 2.3242237618682E+00 + 235 2.3400000000000E+00 1.9592386805112E-03 -1.6988915804565E-02 1.1672258409159E-01 -6.1240304917153E-01 2.2799148164707E+00 + 236 2.3500000000000E+00 1.7950845307437E-03 -1.5851931999866E-02 1.1071180095470E-01 -5.8982872698591E-01 2.2348270129303E+00 + 237 2.3600000000000E+00 1.6420034234052E-03 -1.4773934855003E-02 1.0492449474384E-01 -5.6770881910741E-01 2.1890460885211E+00 + 238 2.3700000000000E+00 1.4994165897265E-03 -1.3752712433434E-02 9.9356088065226E-02 -5.4604983596989E-01 2.1426558710378E+00 + 239 2.3800000000000E+00 1.3667671503830E-03 -1.2786098884187E-02 9.4001942579449E-02 -5.2485745956639E-01 2.0957382178721E+00 + 240 2.3900000000000E+00 1.2435196517301E-03 -1.1871975010221E-02 8.8857367186402E-02 -5.0413656339814E-01 2.0483729576790E+00 + 241 2.4000000000000E+00 1.1291595967604E-03 -1.1008268755958E-02 8.3917626007640E-02 -4.8389123306828E-01 2.0006378299697E+00 + 242 2.4100000000000E+00 1.0231929715781E-03 -1.0192955616015E-02 7.9177946160504E-02 -4.6412478749078E-01 1.9526084218751E+00 + 243 2.4200000000000E+00 9.2514576817581E-04 -9.4240589672737E-03 7.4633525315895E-02 -4.4483980066188E-01 1.9043581268415E+00 + 244 2.4300000000000E+00 8.3456350426317E-04 -8.6996503264653E-03 7.0279539037285E-02 -4.2603812378471E-01 1.8559581053637E+00 + 245 2.4400000000000E+00 7.5101074088066E-04 -8.0178495354843E-03 6.6111147896500E-02 -4.0772090775039E-01 1.8074772486374E+00 + 246 2.4500000000000E+00 6.7407059851474E-04 -7.3768248766636E-03 6.2123504362797E-02 -3.8988862606300E-01 1.7589821388302E+00 + 247 2.4600000000000E+00 6.0334427240186E-04 -6.7747931203178E-03 5.8311759460634E-02 -3.7254109806876E-01 1.7105370211959E+00 + 248 2.4700000000000E+00 5.3845054768284E-04 -6.2100195068755E-03 5.4671069193920E-02 -3.5567751244125E-01 1.6622037827564E+00 + 249 2.4800000000000E+00 4.7902531505410E-04 -5.6808176659450E-03 5.1196600734770E-02 -3.3929645084629E-01 1.6140419343717E+00 + 250 2.4900000000000E+00 4.2472108753699E-04 -5.1855494746767E-03 4.7883538374360E-02 -3.2339591178496E-01 1.5661085960805E+00 + 251 2.5000000000000E+00 3.7520651895314E-04 -4.7226248578139E-03 4.4727089234787E-02 -3.0797333456292E-01 1.5184584861135E+00 + 252 2.5100000000000E+00 3.3016592468049E-04 -4.2905015318261E-03 4.1722488740976E-02 -2.9302562333965E-01 1.4711439134446E+00 + 253 2.5200000000000E+00 2.8929880524288E-04 -3.8876846955234E-03 3.8865005851497E-02 -2.7854917123812E-01 1.4242147768838E+00 + 254 2.5300000000000E+00 2.5231937324581E-04 -3.5127266695696E-03 3.6149948048501E-02 -2.6453988443953E-01 1.3777185685088E+00 + 255 2.5400000000000E+00 2.1895608416211E-04 -3.1642264873008E-03 3.3572666086873E-02 -2.5099320619910E-01 1.3317003814595E+00 + 256 2.5500000000000E+00 1.8895117144916E-04 -2.8408294392521E-03 3.1128558503699E-02 -2.3790414080385E-01 1.2862029181630E+00 + 257 2.5600000000000E+00 1.6206018643583E-04 -2.5412265737847E-03 2.8813075888731E-02 -2.2526727741572E-01 1.2412665028959E+00 + 258 2.5700000000000E+00 1.3805154341336E-04 -2.2641541561957E-03 2.6621724916839E-02 -2.1307681377456E-01 1.1969291008124E+00 + 259 2.5800000000000E+00 1.1670607033894E-04 -2.0083930886933E-03 2.4550072144668E-02 -2.0132657967502E-01 1.1532263394476E+00 + 260 2.5900000000000E+00 9.7816565517456E-05 -1.7727682935673E-03 2.2593747573651E-02 -1.9001006021816E-01 1.1101915331483E+00 + 261 2.6000000000000E+00 8.1187360629182E-05 -1.5561480618892E-03 2.0748447981729E-02 -1.7912041882503E-01 1.0678557087812E+00 + 262 2.6100000000000E+00 6.6633890437644E-05 -1.3574433700496E-03 1.9009940026202E-02 -1.6865051995857E-01 1.0262476363267E+00 + 263 2.6200000000000E+00 5.3982269473916E-05 -1.1756071663840E-03 1.7374063121027E-02 -1.5859295152849E-01 9.8539386274447E-01 + 264 2.6300000000000E+00 4.3068876002626E-05 -1.0096336301499E-03 1.5836732091834E-02 -1.4894004693902E-01 9.4531874806289E-01 + 265 2.6400000000000E+00 3.3739943527935E-05 -8.5855740505562E-04 1.4393939612209E-02 -1.3968390676892E-01 9.0604450383849E-01 + 266 2.6500000000000E+00 2.5851160071999E-05 -7.2145280947983E-04 1.3041758425257E-02 -1.3081642005655E-01 8.6759123378856E-01 + 267 2.6600000000000E+00 1.9267275472602E-05 -5.9743302556248E-04 1.1776343354273E-02 -1.2232928516264E-01 8.2997697703508E-01 + 268 2.6700000000000E+00 1.3861716879640E-05 -4.8564926921110E-04 1.0593933107046E-02 -1.1421403019078E-01 7.9321775351712E-01 + 269 2.6800000000000E+00 9.5162126340516E-06 -3.8528994306319E-04 9.4908518782935E-03 -1.0646203294501E-01 7.5732761151340E-01 + 270 2.6900000000000E+00 6.1204247064436E-06 -2.9557977444797E-04 8.4635107548268E-03 -9.9064540399804E-02 7.2231867692369E-01 + 271 2.7000000000000E+00 3.5715898106727E-06 -2.1577894022943E-04 7.5084089286095E-03 -9.2012687670573E-02 6.8820120419921E-01 + 272 2.7100000000000E+00 1.7741693319294E-06 -1.4518218047052E-04 6.6221347226483E-03 -8.5297516468698E-02 6.5498362859397E-01 + 273 2.7200000000000E+00 6.3950817107885E-07 -8.3117902770427E-05 5.8013664349292E-03 -7.8909993024394E-02 6.2267262007281E-01 + 274 2.7300000000000E+00 8.5502571664075E-08 -2.8947279005480E-05 5.0428730059204E-03 -7.2841025466037E-02 5.9127313856731E-01 + 275 2.7400000000000E+00 3.6277025349434E-08 1.7936663694881E-05 4.3435145149897E-03 -6.7081480638155E-02 5.6078849026009E-01 + 276 2.7500000000000E+00 4.2187028044418E-07 5.8109956133464E-05 3.7002425115215E-03 -6.1622200353654E-02 5.3122038483365E-01 + 277 2.7600000000000E+00 1.1779304947142E-06 9.2118602748695E-05 3.1101001863818E-03 -5.6454017070388E-02 5.0256899345871E-01 + 278 2.7700000000000E+00 2.2454195617136E-06 1.2047949821446E-04 2.5702223894963E-03 -5.1567768981605E-02 4.7483300765741E-01 + 279 2.7800000000000E+00 3.5703265870939E-06 1.4368134353045E-04 2.0778354995239E-03 -4.6954314516627E-02 4.4800969875770E-01 + 280 2.7900000000000E+00 5.1033905291551E-06 1.6218556004410E-04 1.6302571514691E-03 -4.2604546243098E-02 4.2209497770143E-01 + 281 2.8000000000000E+00 6.7998319588576E-06 1.7642720008051E-04 1.2248958282871E-03 -3.8509404170294E-02 3.9708345519803E-01 + 282 2.8100000000000E+00 8.6190938988892E-06 1.8681585286050E-04 8.5925032245936E-04 -3.4659888450865E-02 3.7296850205086E-01 + 283 2.8200000000000E+00 1.0524591704802E-05 1.9373654434673E-04 5.3090907357598E-04 -3.1047071476410E-02 3.4974230965327E-01 + 284 2.8300000000000E+00 1.2483471895081E-05 1.9755062994663E-04 2.3754938797210E-04 -2.7662109370121E-02 3.2739595045434E-01 + 285 2.8400000000000E+00 1.4466379879290E-05 1.9859667878442E-04 -2.3063453520238E-05 -2.4496252874168E-02 3.0591943817479E-01 + 286 2.8500000000000E+00 1.6447236476898E-05 1.9719134854331E-04 -2.5307719369041E-04 -2.1540857636756E-02 2.8530178779958E-01 + 287 2.8600000000000E+00 1.8403023130710E-05 1.9363024984240E-04 -4.5455369697839E-04 -1.8787393901863E-02 2.6553107520436E-01 + 288 2.8700000000000E+00 2.0313575716565E-05 1.8818879909490E-04 -6.2947014135322E-04 -1.6227455602923E-02 2.4659449635825E-01 + 289 2.8800000000000E+00 2.2161386807565E-05 1.8112305909434E-04 -7.7972029828242E-04 -1.3852768868892E-02 2.2847842598500E-01 + 290 2.8900000000000E+00 2.3931416291906E-05 1.7267056629172E-04 -9.0711589472648E-04 -1.1655199945754E-02 2.1116847549794E-01 + 291 2.9000000000000E+00 2.5610910184600E-05 1.6305114413361E-04 -1.0133880515431E-03 -9.6267625432406E-03 1.9464955020976E-01 + 292 2.9100000000000E+00 2.7189227503243E-05 1.5246770163579E-04 -1.1001887925010E-03 -7.7596246133254E-03 1.7890590570881E-01 + 293 2.9200000000000E+00 2.8657675054923E-05 1.4110701651014E-04 -1.1690926182031E-03 -6.0461145689171E-03 1.6392120333558E-01 + 294 2.9300000000000E+00 3.0009349968012E-05 1.2914050232301E-04 -1.2215981395921E-03 -4.4787269535898E-03 1.4967856468580E-01 + 295 2.9400000000000E+00 3.1238989822376E-05 1.1672495894157E-04 -1.2591297652293E-03 -3.0501275701933E-03 1.3616062504795E-01 + 296 2.9500000000000E+00 3.2342830189171E-05 1.0400330596831E-04 -1.2830394374447E-03 -1.7531580820802E-03 1.2334958572471E-01 + 297 2.9600000000000E+00 3.3318469425351E-05 9.1105298501214E-05 -1.2946084116937E-03 -5.8084009586571E-04 1.1122726513408E-01 + 298 2.9700000000000E+00 3.4164740531041E-05 7.8148224962602E-05 -1.2950490743383E-03 4.7362125993468E-04 9.9775148676628E-02 + 299 2.9800000000000E+00 3.4881589895869E-05 6.5237586563375E-05 -1.2855067937209E-03 1.4168342484898E-03 8.8974437299584E-02 + 300 2.9900000000000E+00 3.5469962747265E-05 5.2467758083370E-05 -1.2670617995948E-03 2.2552179176488E-03 7.8806094718609E-02 + 301 3.0000000000000E+00 3.5931695110032E-05 3.9922629801437E-05 -1.2407310865144E-03 2.9949999576789E-03 6.9250893262846E-02 + 302 3.0100000000000E+00 3.6269412092784E-05 2.7676230193912E-05 -1.2074703360410E-03 3.6422150109003E-03 6.0289458246075E-02 + 303 3.0200000000000E+00 3.6486432301835E-05 1.5793329450011E-05 -1.1681758540675E-03 4.2027034169560E-03 5.1902310875251E-02 + 304 3.0300000000000E+00 3.6586678195794E-05 4.3300234425653E-06 -1.1236865181519E-03 4.6821103802887E-03 4.4069909646391E-02 + 305 3.0400000000000E+00 3.6574592180600E-05 -6.6657017127098E-06 -1.0747857314900E-03 5.0858855433598E-03 3.6772690213416E-02 + 306 3.0500000000000E+00 3.6455058253489E-05 -1.7153424718918E-05 -1.0222033789380E-03 5.4192829513493E-03 2.9991103703235E-02 + 307 3.0600000000000E+00 3.6233328997685E-05 -2.7099763681288E-05 -9.6661778162067E-04 5.6873613917301E-03 2.3705653445458E-02 + 308 3.0700000000000E+00 3.5914957734801E-05 -3.6477870216403E-05 -9.0865764634774E-04 5.8949850933274E-03 1.7896930095752E-02 + 309 3.0800000000000E+00 3.5505735636732E-05 -4.5266943041208E-05 -8.4890400615620E-04 6.0468247685266E-03 1.2545645155931E-02 + 310 3.0900000000000E+00 3.5011633608268E-05 -5.3451760856797E-05 -7.8789214907659E-04 6.1473589825358E-03 7.6326628826892E-03 + 311 3.1000000000000E+00 3.4438748739404E-05 -6.1022234522766E-05 -7.2611353120434E-04 6.2008758337343E-03 3.1390305680064E-03 + 312 3.1100000000000E+00 3.3793255147858E-05 -6.7972978177858E-05 -6.6401767203950E-04 6.2114749288156E-03 -9.5399278691643E-04 + 313 3.1200000000000E+00 3.3081359006916E-05 -7.4302899315636E-05 -6.0201402803016E-04 6.1830696361837E-03 -4.6649094513372E-03 + 314 3.1300000000000E+00 3.2309257589171E-05 -8.0014807375629E-05 -5.4047384290522E-04 6.1193896019401E-03 -8.0119575459724E-03 + 315 3.1400000000000E+00 3.1483102122347E-05 -8.5115040799295E-05 -4.7973197100538E-04 6.0239835115098E-03 -1.1013087228243E-02 + 316 3.1500000000000E+00 3.0608964292982E-05 -8.9613112101640E-05 -4.2008867234881E-04 5.9002220818214E-03 -1.3685938468503E-02 + 317 3.1600000000000E+00 2.9692806202411E-05 -9.3521370799033E-05 -3.6181137627437E-04 5.7513012676608E-03 -1.6047820411128E-02 + 318 3.1700000000000E+00 2.8740453611805E-05 -9.6854683767022E-05 -3.0513641232697E-04 5.5802456667059E-03 -1.8115692297375E-02 + 319 3.1800000000000E+00 2.7757572293747E-05 -9.9630132761968E-05 -2.5027070595750E-04 5.3899121073151E-03 -1.9906145951309E-02 + 320 3.1900000000000E+00 2.6749647326022E-05 -1.0186672870167E-04 -1.9739343759678E-04 5.1829934040342E-03 -2.1435389771503E-02 + 321 3.2000000000000E+00 2.5721965161179E-05 -1.0358514235145E-04 -1.4665766340034E-04 4.9620222657085E-03 -2.2719234208360E-02 + 322 3.2100000000000E+00 2.4679598305286E-05 -1.0480745102355E-04 -9.8191896112571E-05 4.7293753412249E-03 -2.3773078715294E-02 + 323 3.2200000000000E+00 2.3627392457666E-05 -1.0555690087037E-04 -5.2101645031464E-05 4.4872773891599E-03 -2.4611900131958E-02 + 324 3.2300000000000E+00 2.2569955942239E-05 -1.0585768438226E-04 -8.4709134506476E-06 4.2378055555951E-03 -2.5250242483069E-02 + 325 3.2400000000000E+00 2.1511651301722E-05 -1.0573473262587E-04 3.2636346818451E-05 3.9828937480883E-03 -2.5702208149184E-02 + 326 3.2500000000000E+00 2.0456588882665E-05 -1.0521352182729E-04 7.1174825497628E-05 3.7243370900183E-03 -2.5981450370144E-02 + 327 3.2600000000000E+00 1.9408622302430E-05 -1.0431989381129E-04 1.0711648831291E-04 3.4637964448858E-03 -2.6101167042104E-02 + 328 3.2700000000000E+00 1.8371345624078E-05 -1.0307988988654E-04 1.4044925752788E-04 3.2028029945510E-03 -2.6074095777077E-02 + 329 3.2800000000000E+00 1.7348092149909E-05 -1.0151959768082E-04 1.7117573791116E-04 2.9427628627578E-03 -2.5912510175048E-02 + 330 3.2900000000000E+00 1.6341934658617E-05 -9.9665010495679E-05 1.9931198971738E-04 2.6849617677366E-03 -2.5628217283444E-02 + 331 3.3000000000000E+00 1.5355687015651E-05 -9.7541898692548E-05 2.2488634765998E-04 2.4305696970745E-03 -2.5232556183942E-02 + 332 3.3100000000000E+00 1.4391906982081E-05 -9.5175692655038E-05 2.4793828734877E-04 2.1806455883222E-03 -2.4736397683587E-02 + 333 3.3200000000000E+00 1.3452900169136E-05 -9.2591376859439E-05 2.6851733785582E-04 1.9361420105196E-03 -2.4150145051734E-02 + 334 3.3300000000000E+00 1.2540724965637E-05 -8.9813394572095E-05 2.8668204172363E-04 1.6979098300725E-03 -2.3483735751164E-02 + 335 3.3400000000000E+00 1.1657198401427E-05 -8.6865562734587E-05 3.0249896084719E-04 1.4667028577907E-03 -2.2746644125902E-02 + 336 3.3500000000000E+00 1.0803902777679E-05 -8.3770996529812E-05 3.1604172935448E-04 1.2431824610786E-03 -2.1947885004094E-02 + 337 3.3600000000000E+00 9.9821930411895E-06 -8.0552043225412E-05 3.2739015174828E-04 1.0279221393991E-03 -2.1096018160164E-02 + 338 3.3700000000000E+00 9.1932047390248E-06 -7.7230224764027E-05 3.3662934721232E-04 8.2141204701065E-04 -2.0199153607271E-02 + 339 3.3800000000000E+00 8.4378625424945E-06 -7.3826188736391E-05 3.4384893824622E-04 6.2406346288529E-04 -1.9264957662120E-02 + 340 3.3900000000000E+00 7.7168891842009E-06 -7.0359667187500E-05 3.4914228427496E-04 4.3621319236747E-04 -1.8300659724440E-02 + 341 3.4000000000000E+00 7.0308148066210E-06 -6.6849442932416E-05 3.5260575836555E-04 2.5812790152707E-04 -1.7313059740177E-02 + 342 3.4100000000000E+00 6.3799865753804E-06 -6.3313322818904E-05 3.5433806742659E-04 9.0008369799932E-05 -1.6308536293448E-02 + 343 3.4200000000000E+00 5.7645785625453E-06 -5.9768117652469E-05 3.5443961403759E-04 -6.8006337367219E-05 -1.5293055287299E-02 + 344 3.4300000000000E+00 5.1846017645965E-06 -5.6229628216133E-05 3.5301189999910E-04 -2.1583478931153E-04 -1.4272179165616E-02 + 345 3.4400000000000E+00 4.6399142645263E-06 -5.2712637135162E-05 3.5015696981352E-04 -3.5344920192004E-04 -1.3251076635358E-02 + 346 3.4500000000000E+00 4.1302314163461E-06 -4.9230906024555E-05 3.4597689389866E-04 -4.8087155251978E-04 -1.2234532834980E-02 + 347 3.4600000000000E+00 3.6551360627037E-06 -4.5797177696931E-05 3.4057328984195E-04 -5.9816979511587E-04 -1.1226959918590E-02 + 348 3.4700000000000E+00 3.2140886796265E-06 -4.2423182886471E-05 3.3404688121297E-04 -7.0545418648795E-04 -1.0232407994811E-02 + 349 3.4800000000000E+00 2.8064374574709E-06 -3.9119651283989E-05 3.2649709236349E-04 -8.0287372047381E-04 -9.2545763953662E-03 + 350 3.4900000000000E+00 2.4314282298169E-06 -3.5896326371121E-05 3.1802167847022E-04 -8.9061267891499E-04 -8.2968252201810E-03 + 351 3.5000000000000E+00 2.0882142550042E-06 -3.2761983853537E-05 3.0871638937554E-04 -9.6888729704282E-04 -7.3621871290437E-03 + 352 3.5100000000000E+00 1.7758657815251E-06 -2.9724453229555E-05 2.9867466625305E-04 -1.0379425497453E-03 -6.4533793326832E-03 + 353 3.5200000000000E+00 1.4933793950879E-06 -2.6790642284224E-05 2.8798736977079E-04 -1.0980490571367E-03 -5.5728157551936E-03 + 354 3.5300000000000E+00 1.2396870993934E-06 -2.3966564111014E-05 2.7674253859806E-04 -1.1495001134021E-03 -4.7226193165966E-03 + 355 3.5400000000000E+00 1.0136651195235E-06 -2.1257366425190E-05 2.6502517701737E-04 -1.1926088384297E-03 -3.9046343079986E-03 + 356 3.5500000000000E+00 8.1414240155744E-07 -1.8667362854290E-05 2.5291707037967E-04 -1.2277054535747E-03 -3.1204388245504E-03 + 357 3.5600000000000E+00 6.3990878705150E-07 -1.6200065927574E-05 2.4049662720288E-04 -1.2551346822772E-03 -2.3713572212468E-03 + 358 3.5700000000000E+00 4.8972285750771E-07 -1.3858221549474E-05 2.2783874662647E-04 -1.2752532743558E-03 -1.6584725641039E-03 + 359 3.5800000000000E+00 3.6231941675248E-07 -1.1643844621824E-05 2.1501470999630E-04 -1.2884276560473E-03 -9.8263903871297E-04 + 360 3.5900000000000E+00 2.5641662679707E-07 -9.5582557130895E-06 2.0209209536587E-04 -1.2950317019535E-03 -3.4449429897546E-04 + 361 3.6000000000000E+00 1.7072275501140E-07 -7.6021183707497E-06 1.8913471358277E-04 -1.2954446322751E-03 2.5552829386671E-04 + 362 3.6100000000000E+00 1.0394256630918E-07 -5.7754770960597E-06 1.7620256492512E-04 -1.2900490292225E-03 8.1718753906151E-04 + 363 3.6200000000000E+00 5.4783310724169E-08 -4.0777955083795E-06 1.6335181477899E-04 -1.2792289769333E-03 1.3404224277034E-03 + 364 3.6300000000000E+00 2.1960352080808E-08 -2.5079948215321E-06 1.5063478756649E-04 -1.2633683172275E-03 1.8253403264792E-03 + 365 3.6400000000000E+00 4.2023895534089E-09 -1.0644921359085E-06 1.3809997724699E-04 -1.2428490254511E-03 2.2722053734769E-03 + 366 3.6500000000000E+00 2.5631609307991E-10 2.5476130945905E-07 1.2579207377032E-04 -1.2180496988691E-03 2.6814270695748E-03 + 367 3.6600000000000E+00 8.8916813853202E-09 1.4522423411147E-06 1.1375200381526E-04 -1.1893441598451E-03 3.0535491190256E-03 + 368 3.6700000000000E+00 2.8904789010502E-08 2.5308184434400E-06 1.0201698516200E-04 -1.1571001681118E-03 3.3892385099176E-03 + 369 3.6800000000000E+00 5.9122416925402E-08 3.4937110116974E-06 9.0620593244500E-05 -1.1216782416179E-03 3.6892748692143E-03 + 370 3.6900000000000E+00 9.8405175524189E-08 4.3444593076585E-06 7.9592839039702E-05 -1.0834305822284E-03 3.9545400976806E-03 + 371 3.7000000000000E+00 1.4565051133074E-07 5.0868852311454E-06 6.8960257214645E-05 -1.0427001033442E-03 4.1860082996715E-03 + 372 3.7100000000000E+00 1.9979535798840E-07 5.7250590700389E-06 5.8746003352836E-05 -9.9981955732876E-04 4.3847360285289E-03 + 373 3.7200000000000E+00 2.5981845707033E-07 6.2632661805194E-06 4.8969959701528E-05 -9.5511075796615E-04 4.5518528403902E-03 + 374 3.7300000000000E+00 3.2474234217628E-07 6.7059748777910E-06 3.9648847809889E-05 -9.0888389683623E-04 4.6885521944755E-03 + 375 3.7400000000000E+00 3.9363501728936E-07 7.0578053455123E-06 3.0796348099148E-05 -8.6143694785292E-04 4.7960826715096E-03 + 376 3.7500000000000E+00 4.6561132137204E-07 7.3234999164219E-06 2.2423224345776E-05 -8.1305515893291E-04 4.8757395584570E-03 + 377 3.7600000000000E+00 5.3983400890339E-07 7.5078944921479E-06 1.4537453402755E-05 -7.6401062530743E-04 4.9288567655902E-03 + 378 3.7700000000000E+00 6.1551454703242E-07 7.6158913761937E-06 7.1443583375807E-06 -7.1456194230353E-04 4.9567991142179E-03 + 379 3.7800000000000E+00 6.9191364954612E-07 7.6524333967064E-06 2.4674495837278E-07 -6.6495393332164E-04 4.9609549750694E-03 + 380 3.7900000000000E+00 7.6834155883738E-07 7.6224794264274E-06 -6.1549594190125E-06 -6.1541744957571E-04 4.9427292722243E-03 + 381 3.8000000000000E+00 8.4415808921467E-07 7.5309813164374E-06 -1.2062565623301E-05 -5.6616923806584E-04 4.9035368533139E-03 + 382 3.8100000000000E+00 9.1877244755464E-07 7.3828621876354E-06 -1.7479981001981E-05 -5.1741187401798E-04 4.8447962155333E-03 + 383 3.8200000000000E+00 9.9164284360620E-07 7.1829962214989E-06 -2.2413067914182E-05 -4.6933375406357E-04 4.7679236076567E-03 + 384 3.8300000000000E+00 1.0622759044515E-06 6.9361897639940E-06 -2.6869501788312E-05 -4.2210914704350E-04 4.6743274770885E-03 + 385 3.8400000000000E+00 1.1302259091503E-06 6.6471639499302E-06 -3.0858630679109E-05 -3.7589829785536E-04 4.5654032935586E-03 + 386 3.8500000000000E+00 1.1950938538540E-06 6.3205386396330E-06 -3.4391335483942E-05 -3.3084758205292E-04 4.4425287135830E-03 + 387 3.8600000000000E+00 1.2565263659354E-06 5.9608177996533E-06 -3.7479892376608E-05 -2.8708970637247E-04 4.3070591061424E-03 + 388 3.8700000000000E+00 1.3142144770419E-06 5.5723762266060E-06 -4.0137837266643E-05 -2.4474395265997E-04 4.1603234206456E-03 + 389 3.8800000000000E+00 1.3678922700380E-06 5.1594476054367E-06 -4.2379832846067E-05 -2.0391646144610E-04 4.0036203942139E-03 + 390 3.8900000000000E+00 1.4173354157919E-06 4.7261139160590E-06 -4.4221538961168E-05 -1.6470055116475E-04 3.8382150991971E-03 + 391 3.9000000000000E+00 1.4623596048628E-06 4.2762960674611E-06 -4.5679485814316E-05 -1.2717707149226E-04 3.6653358078875E-03 + 392 3.9100000000000E+00 1.5028188996469E-06 3.8137458407418E-06 -4.6770951506612E-05 -9.1414784728940E-05 3.4861711878901E-03 + 393 3.9200000000000E+00 1.5386040035973E-06 3.3420389854357E-06 -4.7513842895504E-05 -5.7470775479364E-05 3.3018677980723E-03 + 394 3.9300000000000E+00 1.5696404744032E-06 2.8645695212075E-06 -4.7926581151688E-05 -2.5390882330931E-05 3.1135278942400E-03 + 395 3.9400000000000E+00 1.5958868816428E-06 2.3845451468173E-06 -4.8027991484623E-05 4.7898490991753E-06 2.9222075242515E-03 + 396 3.9500000000000E+00 1.6173329240657E-06 1.9049837265278E-06 -4.7837197479213E-05 3.3046695517227E-05 2.7289149062589E-03 + 397 3.9600000000000E+00 1.6339975216385E-06 1.4287108244246E-06 -4.7373520487129E-05 5.9364771470138E-05 2.5346090837800E-03 + 398 3.9700000000000E+00 1.6459268785288E-06 9.5835819892088E-07 -4.6656383434441E-05 8.3738530727163E-05 2.3401988383400E-03 + 399 3.9800000000000E+00 1.6531925478650E-06 4.9636325464308E-07 -4.5705220259670E-05 1.0617126066614E-04 2.1465418601224E-03 + 400 3.9900000000000E+00 1.6558894839043E-06 4.4969361076968E-08 -4.4539389913538E-05 1.2667456708320E-04 1.9544441555533E-03 + 401 4.0000000000000E+00 1.6541341096897E-06 -3.9377298988681E-07 -4.3178095882239E-05 1.4526785600104E-04 1.7646596877288E-03 + 402 4.0100000000000E+00 1.6480623973590E-06 -8.1800424680566E-07 -4.1640310798466E-05 1.6197781235434E-04 1.5778902354646E-03 + 403 4.0200000000000E+00 1.6378279684055E-06 -1.2260531349435E-06 -3.9944706139865E-05 1.7683787763755E-04 1.3947854594003E-03 + 404 4.0300000000000E+00 1.6236002326766E-06 -1.6164333189202E-06 -3.8109587468431E-05 1.8988773112574E-04 1.2159431653420E-03 + 405 4.0400000000000E+00 1.6055625513792E-06 -1.9878394330479E-06 -3.6152834405636E-05 2.0117277186314E-04 1.0419097521663E-03 + 406 4.0500000000000E+00 1.5839104557174E-06 -2.3391425532275E-06 -3.4091846188536E-05 2.1074360894307E-04 8.7318083225364E-04 + 407 4.0600000000000E+00 1.5588499040051E-06 -2.6693851346492E-06 -3.1943491999228E-05 2.1865555665962E-04 7.1020201477841E-04 + 408 4.0700000000000E+00 1.5305955949641E-06 -2.9777754848399E-06 -2.9724066388209E-05 2.2496813898724E-04 5.5336983873075E-04 + 409 4.0800000000000E+00 1.4993693423084E-06 -3.2636818231014E-06 -2.7449249715647E-05 2.2974460498486E-04 4.0303284413707E-04 + 410 4.0900000000000E+00 1.4653985005629E-06 -3.5266259434996E-06 -2.5134073120147E-05 2.3305145320210E-04 2.5949277401821E-04 + 411 4.1000000000000E+00 1.4289144691056E-06 -3.7662765882459E-06 -2.2792888501517E-05 2.3495797182327E-04 1.2300588821323E-04 + 412 4.1100000000000E+00 1.3901512522087E-06 -3.9824425067273E-06 -2.0439342771542E-05 2.3553578968028E-04 -6.2156119710167E-06 + 413 4.1200000000000E+00 1.3493440963649E-06 -4.1750653031703E-06 -1.8086356656787E-05 2.3485844362044E-04 -1.2800206765300E-04 + 414 4.1300000000000E+00 1.3067282000253E-06 -4.3442120923715E-06 -1.5746107753537E-05 2.3300096143258E-04 -2.4222476162976E-04 + 415 4.1400000000000E+00 1.2625374913390E-06 -4.4900679814244E-06 -1.3430017560363E-05 2.3003945961584E-04 -3.4879423945827E-04 + 416 4.1500000000000E+00 1.2170034918259E-06 -4.6129284869767E-06 -1.1148742608835E-05 2.2605076083834E-04 -4.4765857350131E-04 + 417 4.1600000000000E+00 1.1703542459359E-06 -4.7131918322486E-06 -8.9121691906122E-06 2.2111202637528E-04 -5.3880156420320E-04 + 418 4.1700000000000E+00 1.1228133348875E-06 -4.7913512472090E-06 -6.7294117485373E-06 2.1530040862477E-04 -6.2224090272612E-04 + 419 4.1800000000000E+00 1.0745989658717E-06 -4.8479872594150E-06 -4.6088146386623E-06 2.0869272173084E-04 -6.9802629582907E-04 + 420 4.1900000000000E+00 1.0259231341932E-06 -4.8837599949632E-06 -2.5579570576647E-06 2.0136513001983E-04 -7.6623755929840E-04 + 421 4.2000000000000E+00 9.7699086982340E-07 -4.8994015940151E-06 -5.8366103316260E-07 1.9339285773597E-04 -8.2698270196929E-04 + 422 4.2100000000000E+00 9.2799955118179E-07 -4.8957086626616E-06 1.3079978006354E-06 1.8484991567867E-04 -8.8039598826562E-04 + 423 4.2200000000000E+00 8.7913829947593E-07 -4.8735348898027E-06 3.1116767954383E-06 1.7580884889190E-04 -9.2663600618606E-04 + 424 4.2300000000000E+00 8.3058744483609E-07 -4.8337837985830E-06 4.8227504459762E-06 1.6634050324920E-04 -9.6588373743573E-04 + 425 4.2400000000000E+00 7.8251806096681E-07 -4.7774016404085E-06 6.4372922921619E-06 1.5651381032989E-04 -9.9834063362583E-04 + 426 4.2500000000000E+00 7.3509157567347E-07 -4.7053705354274E-06 7.9520548234920E-06 1.4639559327106E-04 -1.0242267216099E-03 + 427 4.2600000000000E+00 6.8845944334458E-07 -4.6187017640718E-06 9.3644474514748E-06 1.3605038959968E-04 -1.0437787208082E-03 + 428 4.2700000000000E+00 6.4276288670591E-07 -4.5184293270113E-06 1.0672512877013E-05 1.2554029390067E-04 -1.0572481990734E-03 + 429 4.2800000000000E+00 5.9813270163598E-07 -4.4056037463279E-06 1.1874901967656E-05 1.1492481869256E-04 -1.0648997634762E-03 + 430 4.2900000000000E+00 5.5468912004527E-07 -4.2812860867763E-06 1.2970847243652E-05 1.0426077219202E-04 -1.0670092833782E-03 + 431 4.3000000000000E+00 5.1254173496350E-07 -4.1465423092073E-06 1.3960135395187E-05 9.3602155154274E-05 -1.0638621724449E-03 + 432 4.3100000000000E+00 4.7178947778861E-07 -4.0024378484821E-06 1.4843078685115E-05 8.3000073359602E-05 -1.0557517075900E-03 + 433 4.3200000000000E+00 4.3252064938299E-07 -3.8500325070865E-06 1.5620485648725E-05 7.2502667193139E-05 -1.0429774073028E-03 + 434 4.3300000000000E+00 3.9481300129894E-07 -3.6903756594110E-06 1.6293631221849E-05 6.2155057456222E-05 -1.0258434702430E-03 + 435 4.3400000000000E+00 3.5873386216791E-07 -3.5245017068377E-06 1.6864226197465E-05 5.1999305568283E-05 -1.0046572616504E-03 + 436 4.3500000000000E+00 3.2434030910331E-07 -3.3534259032699E-06 1.7334386639320E-05 4.2074389657850E-05 -9.7972787840493E-04 + 437 4.3600000000000E+00 2.9167937891838E-07 -3.1781404436103E-06 1.7706602918288E-05 3.2416194008928E-05 -9.5136476809750E-04 + 438 4.3700000000000E+00 2.6078831687439E-07 -2.9996108685242E-06 1.7983708745047E-05 2.3057512060537E-05 -9.1987641717950E-04 + 439 4.3800000000000E+00 2.3169485957193E-07 -2.8187728053051E-06 1.8168850444808E-05 1.4028062494144E-05 -8.8556911526777E-04 + 440 4.3900000000000E+00 2.0441754990780E-07 -2.6365289722758E-06 1.8265456194658E-05 5.3545169380848E-06 -8.4874577817900E-04 + 441 4.4000000000000E+00 1.7896607909149E-07 -2.4537465262218E-06 1.8277205839511E-05 -2.9394606702352E-06 -8.0970485291309E-04 + 442 4.4100000000000E+00 1.5534165428481E-07 -2.2712546974275E-06 1.8208001069277E-05 -1.0833164183511E-05 -7.6873929129090E-04 + 443 4.4200000000000E+00 1.3353738953138E-07 -2.0898427019966E-06 1.8061936006412E-05 -1.8308785480207E-05 -7.2613559089067E-04 + 444 4.4300000000000E+00 1.1353871343673E-07 -1.9102579805064E-06 1.7843268726321E-05 -2.5351345498364E-05 -6.8217291987577E-04 + 445 4.4400000000000E+00 9.5323795915831E-08 -1.7332046870775E-06 1.7556393236486E-05 -3.1948616754549E-05 -6.3712230456607E-04 + 446 4.4500000000000E+00 7.8863987263195E-08 -1.5593424663158E-06 1.7205812386293E-05 -3.8091038210721E-05 -5.9124589354074E-04 + 447 4.4600000000000E+00 6.4124266866819E-08 -1.3892855062796E-06 1.6796111763072E-05 -4.3771623251137E-05 -5.4479629677145E-04 + 448 4.4700000000000E+00 5.1063703954746E-08 -1.2236018247697E-06 1.6331934265429E-05 -4.8985860978255E-05 -4.9801598711698E-04 + 449 4.4800000000000E+00 3.9635919647540E-08 -1.0628128277506E-06 1.5817955996610E-05 -5.3731612445145E-05 -4.5113678082527E-04 + 450 4.4900000000000E+00 2.9789554556925E-08 -9.0739309353129E-07 1.5258863074065E-05 -5.8009001724699E-05 -4.0437938226811E-04 + 451 4.5000000000000E+00 2.1468739130227E-08 -7.5777037747217E-07 1.4659329448895E-05 -6.1820302507495E-05 -3.5795299314280E-04 + 452 4.5100000000000E+00 1.4613558083269E-08 -6.1432584652849E-07 1.4023996144933E-05 -6.5169821863607E-05 -3.1205499408188E-04 + 453 4.5200000000000E+00 9.1605163179659E-09 -4.7739450459904E-07 1.3357451418651E-05 -6.8063780338807E-05 -2.6687068346156E-04 + 454 4.5300000000000E+00 5.0429975458954E-09 -3.4726581338190E-07 1.2664212232071E-05 -7.0510190114523E-05 -2.2257308027445E-04 + 455 4.5400000000000E+00 2.1917137742454E-09 -2.2418449493323E-07 1.1948707050100E-05 -7.2518731860514E-05 -1.7932278852647E-04 + 456 4.5500000000000E+00 5.3515120225579E-10 -1.0835149680195E-07 1.1215259638152E-05 -7.4100629514435E-05 -1.3726791423013E-04 + 457 4.5600000000000E+00 2.2899938158366E-16 7.4886115989308E-11 1.0468074348354E-05 -7.5268525584863E-05 -9.6544041591059E-05 + 458 4.5700000000000E+00 5.1157524206084E-10 1.0097774876589E-07 9.7112225814047E-06 -7.6036356135129E-05 -5.7274260233920E-05 + 459 4.5800000000000E+00 1.9942248567383E-09 1.9428018135984E-07 8.9486303521853E-06 -7.6419225499146E-05 -1.9569240347976E-05 + 460 4.5900000000000E+00 4.3717208057623E-09 2.7994376323326E-07 8.1840673580973E-06 -7.6433283460352E-05 1.6472641528369E-05 + 461 4.6000000000000E+00 7.5676364201263E-09 3.5796694694396E-07 7.4211370823418E-06 -7.6095602764118E-05 5.0765134416708E-05 + 462 4.6100000000000E+00 1.1505708049209E-08 4.2838335015571E-07 6.6632681277896E-06 -7.5424058620275E-05 8.3233902660566E-05 + 463 4.6200000000000E+00 1.6110175081493E-08 4.9125997474955E-07 5.9137068712924E-06 -7.4437211424114E-05 1.1381627577180E-04 + 464 4.6300000000000E+00 2.1306107077168E-08 5.4669534538265E-07 5.1755111172161E-06 -7.3154190882291E-05 1.4246096260465E-04 + 465 4.6400000000000E+00 2.7019708814339E-08 5.9481759956612E-07 4.4515449847979E-06 -7.1594583965527E-05 1.6912773192761E-04 + 466 4.6500000000000E+00 3.3178604922428E-08 6.3578253556330E-07 3.7444749287811E-06 -6.9778326486717E-05 1.9378706246147E-04 + 467 4.6600000000000E+00 3.9712109655573E-08 6.6977160817762E-07 3.0567667054277E-06 -6.7725597035258E-05 2.1641976403641E-04 + 468 4.6700000000000E+00 4.6551471184676E-08 6.9698992063487E-07 2.3906835039337E-06 -6.5456716271787E-05 2.3701657502116E-04 + 469 4.6800000000000E+00 5.3630097397611E-08 7.1766419598716E-07 1.7482850258791E-06 -6.2992049906944E-05 2.5557773700022E-04 + 470 4.6900000000000E+00 6.0883764869187E-08 7.3204072677488E-07 1.1314274470408E-06 -6.0351915018597E-05 2.7211254782854E-04 + 471 4.7000000000000E+00 6.8250801383186E-08 7.4038335988279E-07 5.4176440044503E-07 -5.7556492689877E-05 2.8663890117690E-04 + 472 4.7100000000000E+00 7.5672252235760E-08 7.4297147431817E-07 -1.9251254859374E-08 -5.4625744157712E-05 2.9918280921620E-04 + 473 4.7200000000000E+00 8.3092027022649E-08 7.4009797661328E-07 -5.5036485677579E-07 -5.1579331596471E-05 3.0977791273319E-04 + 474 4.7300000000000E+00 9.0457022848343E-08 7.3206735024885E-07 -1.0505165533098E-06 -4.8436545044639E-05 3.1846498548614E-04 + 475 4.7400000000000E+00 9.7717231637446E-08 7.1919371790835E-07 -1.5188372409627E-06 -4.5216233170146E-05 3.2529142785224E-04 + 476 4.7500000000000E+00 1.0482582748457E-07 7.0179895416299E-07 -1.9546438320929E-06 -4.1936739408241E-05 3.3031075688699E-04 + 477 4.7600000000000E+00 1.1173923350954E-07 6.8021086446046E-07 -2.3574339032218E-06 -3.8615843893113E-05 3.3358209680546E-04 + 478 4.7700000000000E+00 1.1841717352625E-07 6.5476139429353E-07 -2.7268797842731E-06 -3.5270709426163E-05 3.3516966451120E-04 + 479 4.7800000000000E+00 1.2482270455013E-07 6.2578491683052E-07 -3.0628221439306E-06 -3.1917833223943E-05 3.3514226019674E-04 + 480 4.7900000000000E+00 1.3092223195801E-07 5.9361659334788E-07 -3.3652631234509E-06 -2.8573003978479E-05 3.3357276309073E-04 + 481 4.8000000000000E+00 1.3668551055275E-07 5.5859077841961E-07 -3.6343590303101E-06 -2.5251263021004E-05 3.3053762751548E-04 + 482 4.8100000000000E+00 1.4208562835386E-07 5.2103952552757E-07 -3.8704127127953E-06 -2.1966871345353E-05 3.2611639192858E-04 + 483 4.8200000000000E+00 1.4709897604681E-07 4.8129116759940E-07 -4.0738656251878E-06 -1.8733281395016E-05 3.2039119654577E-04 + 484 4.8300000000000E+00 1.5170520377590E-07 4.3966895386620E-07 -4.2452895724320E-06 -1.5563112890872E-05 3.1344630598345E-04 + 485 4.8400000000000E+00 1.5588716341378E-07 3.9648980230338E-07 -4.3853783258655E-06 -1.2468134297621E-05 3.0536765166812E-04 + 486 4.8500000000000E+00 1.5963083923770E-07 3.5206312602957E-07 -4.4949390471172E-06 -9.4592484849619E-06 2.9624238520671E-04 + 487 4.8600000000000E+00 1.6292526768042E-07 3.0668972438520E-07 -4.5748835087134E-06 -6.5464822438310E-06 2.8615844083032E-04 + 488 4.8700000000000E+00 1.6576244591779E-07 2.6066079814381E-07 -4.6262193716213E-06 -3.7389809694973E-06 2.7520412312946E-04 + 489 4.8800000000000E+00 1.6813723128167E-07 2.1425703349766E-07 -4.6500413558341E-06 -1.0450069375890E-06 2.6346770668020E-04 + 490 4.8900000000000E+00 1.7004723174724E-07 1.6774776121838E-07 -4.6475223455306E-06 1.5280587521760E-06 2.5103704959348E-04 + 491 4.9000000000000E+00 1.7149268891152E-07 1.2139023452206E-07 -4.6199046866681E-06 3.9737098925578E-06 2.3799923434086E-04 + 492 4.9100000000000E+00 1.7247635382994E-07 7.5428975130048E-08 -4.5684914669578E-06 6.2863057257823E-06 2.2444022229723E-04 + 493 4.9200000000000E+00 1.7300335634681E-07 3.0095198495443E-08 -4.4946378564538E-06 8.4610582356847E-06 2.1044452564435E-04 + 494 4.9300000000000E+00 1.7308107026511E-07 -1.4393652034629E-08 -4.3997427439426E-06 1.0494015967472E-05 1.9609490707063E-04 + 495 4.9400000000000E+00 1.7271897335531E-07 -5.7834304246042E-08 -4.2852404390245E-06 1.2382045129052E-05 1.8147209473173E-04 + 496 4.9500000000000E+00 1.7192850337753E-07 -1.0003797806107E-07 -4.1525925418980E-06 1.4122807959438E-05 1.6665451668356E-04 + 497 4.9600000000000E+00 1.7072291293379E-07 -1.4083060927735E-07 -4.0032801889176E-06 1.5714738470159E-05 1.5171806279222E-04 + 498 4.9700000000000E+00 1.6911712106499E-07 -1.8005300994077E-07 -3.8387964344521E-06 1.7157015939988E-05 1.3673586279133E-04 + 499 4.9800000000000E+00 1.6712756329205E-07 -2.1756095569995E-07 -3.6606388863879E-06 1.8449536276445E-05 1.2177808477370E-04 + 500 4.9900000000000E+00 1.6477204311371E-07 -2.5322518892139E-07 -3.4703027760553E-06 1.9592881561070E-05 1.0691176014969E-04 + 501 5.0000000000000E+00 1.6206958202970E-07 -2.8693136364639E-07 -3.2692742215656E-06 2.0588287834424E-05 9.2200624992179E-05 + 502 5.0100000000000E+00 1.5904027019841E-07 -3.1857992552503E-07 -3.0590238070674E-06 2.1437611369304E-05 7.7704981698271E-05 + 503 5.0200000000000E+00 1.5570512082262E-07 -3.4808592142746E-07 -2.8410006360944E-06 2.2143293895147E-05 6.3481585305332E-05 + 504 5.0300000000000E+00 1.5208592467143E-07 -3.7537875752923E-07 -2.6166266215574E-06 2.2708326547619E-05 4.9583546651532E-05 + 505 5.0400000000000E+00 1.4820510707008E-07 -4.0040190236728E-07 -2.3872911296530E-06 2.3136212906766E-05 3.6060255842211E-05 + 506 5.0500000000000E+00 1.4408559054915E-07 -4.2311253407164E-07 -2.1543461205187E-06 2.3430931706107E-05 2.2957329420544E-05 + 507 5.0600000000000E+00 1.3975065903486E-07 -4.4348114376265E-07 -1.9191015549611E-06 2.3596898736770E-05 1.0316562866375E-05 + 508 5.0700000000000E+00 1.3522382590740E-07 -4.6149109488143E-07 -1.6828211700271E-06 2.3638928382395E-05 -1.8241184517063E-06 + 509 5.0800000000000E+00 1.3052870932308E-07 -4.7713814157169E-07 -1.4467187583796E-06 2.3562195509694E-05 -1.3430658477840E-05 + 510 5.0900000000000E+00 1.2568891025068E-07 -4.9042991160895E-07 -1.2119547298912E-06 2.3372196964641E-05 -2.4472807987984E-05 + 511 5.1000000000000E+00 1.2072789530947E-07 -5.0138535620232E-07 -9.7963303675111E-07 2.3074713079155E-05 -3.4923770963793E-05 + 512 5.1100000000000E+00 1.1566888815403E-07 -5.1003417395441E-07 -7.5079859467515E-07 2.2675770080200E-05 -4.4760486322959E-05 + 513 5.1200000000000E+00 1.1053476449897E-07 -5.1641620808566E-07 -5.2643499009253E-07 2.2181602754026E-05 -5.3963589399336E-05 + 514 5.1300000000000E+00 1.0534795242303E-07 -5.2058082056512E-07 -3.0746252941532E-07 2.1598620367368E-05 -6.2519932845525E-05 + 515 5.1400000000000E+00 1.0013034217504E-07 -5.2258625559693E-07 -9.4736762266833E-08 2.0933369356196E-05 -7.0418905755270E-05 + 516 5.1500000000000E+00 9.4903200292840E-08 -5.2249898509828E-07 1.1095271674995E-07 2.0192503426535E-05 -7.7653710465784E-05 + 517 5.1600000000000E+00 8.9687089074662E-08 -5.2039303950519E-07 3.0888315660940E-07 1.9382702829006E-05 -8.4211136786075E-05 + 518 5.1700000000000E+00 8.4501796161126E-08 -5.1634934303960E-07 4.9839910739860E-07 1.8510698878800E-05 -9.0086187656359E-05 + 519 5.1800000000000E+00 7.9366268853558E-08 -5.1045503941860E-07 6.7891267465125E-07 1.7583152077293E-05 -9.5288495542508E-05 + 520 5.1900000000000E+00 7.4298553540561E-08 -5.0280280922821E-07 8.4990312509839E-07 1.6607022144777E-05 -9.9807269760031E-05 + 521 5.2000000000000E+00 6.9315745489854E-08 -4.9349020663139E-07 1.0109167972506E-06 1.5589047639492E-05 -1.0365624229057E-04 + 522 5.2100000000000E+00 6.4433943433438E-08 -4.8261899366981E-07 1.1615647837340E-06 1.4536101750107E-05 -1.0668021014405E-04 + 523 5.2200000000000E+00 5.9668209130859E-08 -4.7029447223966E-07 1.3015278698610E-06 1.3453892152803E-05 -1.0925285511019E-04 + 524 5.2300000000000E+00 5.5032536745816E-08 -4.5662484721742E-07 1.4305487981907E-06 1.2348315495650E-05 -1.1149910165614E-04 + 525 5.2400000000000E+00 5.0539827013660E-08 -4.4172059378903E-07 1.5484427978174E-06 1.1226767975738E-05 -1.1430732472086E-04 + 526 5.2500000000000E+00 4.6201866436911E-08 -4.2569382994574E-07 1.6550546441255E-06 1.0093297680912E-05 -1.1586649184300E-04 + 527 5.2600000000000E+00 4.2029314797304E-08 -4.0865772500204E-07 1.7502968651695E-06 8.9534961118780E-06 -1.1501695118054E-04 + 528 5.2700000000000E+00 3.8031697744106E-08 -3.9072579154267E-07 1.8341284850172E-06 7.7992309611824E-06 -1.0900995683392E-04 + 529 5.2800000000000E+00 3.4217404082395E-08 -3.7201175252824E-07 1.9066325567192E-06 6.6602348689109E-06 -1.0248491835833E-04 + 530 5.2900000000000E+00 3.0593689796362E-08 -3.5262868512932E-07 1.9679536930143E-06 5.5640308220428E-06 -1.0089316733208E-04 + 531 5.3000000000000E+00 2.7166687139602E-08 -3.3268922850738E-07 2.0181219384375E-06 4.5726069097233E-06 -1.1021805442650E-04 + 532 5.3100000000000E+00 2.3941417953709E-08 -3.1230257078419E-07 2.0574365285453E-06 3.6121038959968E-06 -1.2634874981982E-04 + 533 5.3200000000000E+00 2.0921812201779E-08 -2.9157487935963E-07 2.0863171113048E-06 2.5291037122300E-06 -1.3758527917053E-04 + 534 5.3300000000000E+00 1.8110731191971E-08 -2.7061008710179E-07 2.1058388218173E-06 1.1788244423796E-06 -1.3497853009327E-04 + 535 5.3400000000000E+00 1.5509994442313E-08 -2.4951248494997E-07 2.1158373087327E-06 -3.8431072736680E-07 -1.1306336162260E-04 + 536 5.3500000000000E+00 1.3120410472121E-08 -2.2838988177477E-07 2.1128716451737E-06 -1.6754946240811E-06 -7.3307074876541E-05 + 537 5.3600000000000E+00 1.0941874891472E-08 -2.0733511564415E-07 2.0950001869168E-06 -2.3705987896701E-06 -2.0350033591651E-05 + 538 5.3700000000000E+00 8.9734583313283E-09 -1.8641995869890E-07 2.0599070667153E-06 -2.2313144538584E-06 3.9644405221822E-05 + 539 5.3800000000000E+00 7.2126244210379E-09 -1.6579380067613E-07 2.0248756086060E-06 -1.7132140881949E-06 6.0272539240771E-05 + 540 5.3900000000000E+00 5.6564366918718E-09 -1.4553950935344E-07 1.9983783174265E-06 -1.2859211183696E-06 1.4941652145019E-05 + 541 5.4000000000000E+00 4.3015605973097E-09 -1.2592464027824E-07 1.9937667421163E-06 -1.2732367372749E-06 -1.3379355671290E-04 + 542 5.4100000000000E+00 3.1437463730403E-09 -1.0655775170044E-07 1.9856189003378E-06 -2.7013231159141E-06 -3.2667057733097E-04 + 543 5.4200000000000E+00 2.1783068178851E-09 -8.7318444614341E-08 1.9518788514054E-06 -6.1438858301921E-06 -5.1139268940989E-04 + 544 5.4300000000000E+00 1.3949513724961E-09 -6.7948180474695E-08 1.8697152868545E-06 -1.2329207577603E-05 -6.2811080105596E-04 + 545 5.4400000000000E+00 7.9315141160048E-10 -4.9319942641602E-08 1.7220815578159E-06 -1.9878033813438E-05 -6.3906672668722E-04 + 546 5.4500000000000E+00 3.6884136016365E-10 -3.2551861409292E-08 1.5013104900347E-06 -2.6893563608503E-05 -5.2608692268020E-04 + 547 5.4600000000000E+00 1.1663926729099E-10 -1.8755959564449E-08 1.2029117031998E-06 -3.1405961147770E-05 -2.7717709114935E-04 + 548 5.4700000000000E+00 7.3220254443294E-12 -8.5481751853887E-09 8.5244932903759E-07 -3.2312837703632E-05 6.5932038219893E-05 + 549 5.4800000000000E+00 -1.4506905674577E-11 -1.8327381617769E-09 5.0673807352928E-07 -2.9781867632440E-05 4.0663620619005E-04 + 550 5.4900000000000E+00 1.1065059939086E-12 1.6293767220058E-09 2.1690987515593E-07 -2.4172365237800E-05 6.5775490910960E-04 + 551 5.5000000000000E+00 7.1957896452494E-12 2.3518542870603E-09 2.9441340774737E-08 -1.6285413000202E-05 7.4067484079938E-04 + 552 5.5100000000000E+00 7.4293793985358E-12 1.5030020061227E-09 -7.2212124956044E-08 -8.0196718629374E-06 6.9033843815550E-04 + 553 5.5200000000000E+00 8.6533695138881E-13 1.1073230934656E-10 -1.0123463780415E-07 -9.7319558313507E-07 5.3589608624898E-04 + 554 5.5300000000000E+00 2.9094155402658E-13 -5.3409833506878E-10 -8.4400018129776E-08 2.8385266121138E-06 3.2828187073061E-04 + 555 5.5400000000000E+00 1.5483874123784E-13 -6.0859023376677E-10 -4.2244187823544E-08 4.0753078363853E-06 1.1388939286389E-04 + 556 5.5500000000000E+00 2.7783393297853E-15 -2.8916942923655E-10 3.1409753513902E-09 3.4327833373741E-06 -6.1834036281783E-05 + 557 5.5600000000000E+00 -3.2674499575917E-13 -3.7603529568553E-11 2.7811752151663E-08 2.0804163866073E-06 -1.5028577091524E-04 + 558 5.5700000000000E+00 -5.5459193516679E-13 3.2451173920012E-11 2.8363711654801E-08 6.8548792024475E-07 -1.5264319251038E-04 + 559 5.5800000000000E+00 -3.3881611106834E-13 3.2628912663700E-11 1.4969941699027E-08 -4.7451193984815E-07 -1.0263777543924E-04 + 560 5.5900000000000E+00 0.0000000000000E+00 3.3767728001276E-12 -1.5146449349685E-10 -1.0794043582871E-06 -3.7823763989778E-05 + 561 5.6000000000000E+00 0.0000000000000E+00 9.4717537816936E-12 -4.4143663816171E-09 -1.0080109000333E-06 4.2437295910045E-06 + 562 5.6100000000000E+00 0.0000000000000E+00 6.9662963351447E-12 -4.1210448793789E-09 -5.4052628710934E-07 2.9369782110673E-05 + 563 5.6200000000000E+00 0.0000000000000E+00 6.4376046665684E-13 -8.4454519955145E-10 4.3906453208343E-08 3.5769618267005E-05 + 564 5.6300000000000E+00 0.0000000000000E+00 -2.1551929639570E-12 4.4574152860536E-11 2.5561755488592E-07 2.9637142361316E-05 + 565 5.6400000000000E+00 0.0000000000000E+00 -2.4855988871580E-12 3.0269239343047E-10 2.4329370313615E-07 1.4933667124808E-05 + 566 5.6500000000000E+00 0.0000000000000E+00 -1.0001719040109E-12 1.9056769714665E-10 9.5252139955905E-08 -1.5924071087034E-06 + 567 5.6600000000000E+00 0.0000000000000E+00 1.4821343005824E-13 8.1242027002945E-11 -1.8517813829540E-08 -1.0717822194258E-05 + 568 5.6700000000000E+00 0.0000000000000E+00 2.7770226048885E-13 8.5577920031169E-11 -4.1863621084831E-08 -1.0419544859972E-05 + 569 5.6800000000000E+00 0.0000000000000E+00 1.8921645101118E-13 4.5526829078417E-11 -3.0421544755365E-08 -5.1597280225100E-06 + 570 5.6900000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -3.7215453959010E-12 -3.3183164470669E-09 1.0926862840118E-06 + 571 5.7000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -2.1005719960218E-11 7.1960930428364E-10 2.5512843889968E-06 + 572 5.7100000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -1.9594589014840E-11 2.1945084948266E-09 2.1582928443099E-06 + 573 5.7200000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -4.9817466165161E-12 1.0578117466502E-09 5.8187815913417E-07 + 574 5.7300000000000E+00 0.0000000000000E+00 0.0000000000000E+00 1.7465650850184E-12 7.5411678426017E-10 -2.1826975260581E-07 + 575 5.7400000000000E+00 0.0000000000000E+00 0.0000000000000E+00 2.5139549233218E-12 7.0412692791175E-10 -3.6224914214192E-07 + 576 5.7500000000000E+00 0.0000000000000E+00 0.0000000000000E+00 1.4190691964767E-12 3.1139892215040E-10 -2.2484137455386E-07 + 577 5.7600000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -4.1845701242275E-14 -8.4479338359746E-11 -2.0837694360313E-08 + 578 5.7700000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -1.3088478506061E-13 -1.9364319184594E-10 7.8288905340933E-09 + 579 5.7800000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -1.1480437022639E-13 -1.5562081533134E-10 1.6871756921309E-08 + 580 5.7900000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -1.9141196533226E-14 -2.4564506180686E-11 7.1371701670775E-09 + 581 5.8000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 1.9250975743002E-11 7.0100500150980E-09 + 582 5.8100000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 2.4572052754407E-11 6.0357710457226E-09 + 583 5.8200000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 1.2523814562574E-11 2.3664629010087E-09 + 584 5.8300000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -6.8751033536732E-13 -9.3582002228989E-10 + 585 5.8400000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -1.7765994132252E-12 -1.7538817581140E-09 + 586 5.8500000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -1.4821184587610E-12 -1.3324356477270E-09 + 587 5.8600000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -2.0443503404030E-13 -1.6381191710057E-10 + 588 5.8700000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 5.0335789862651E-14 1.9424153136281E-10 + 589 5.8800000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 6.5265402948415E-14 2.3622022618044E-10 + 590 5.8900000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 3.4364634209576E-14 1.1985136279837E-10 + 591 5.9000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -7.8061296565361E-12 + 592 5.9100000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -2.0675473604723E-11 + 593 5.9200000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -1.7632119695098E-11 + 594 5.9300000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -3.2663318280309E-12 + 595 5.9400000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 8.3868060024559E-13 + 596 5.9500000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 1.1491600165116E-12 + 597 5.9600000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 6.6541701479568E-13 + 598 5.9700000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -8.1227092968016E-15 + 599 5.9800000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -2.9313981203294E-14 + 600 5.9900000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -2.8026838005393E-14 + 1 0.0000000000000E+00 8.6492087511576E-03 7.5898950798268E+01 1.8182964717041E+04 + 2 1.0000000000000E-02 8.6685331430122E-03 5.7548082370848E+01 1.3844112022512E+04 + 3 2.0000000000000E-02 8.7265246887720E-03 4.3586713328548E+01 1.0610597434208E+04 + 4 3.0000000000000E-02 8.8232384369704E-03 3.2839757225619E+01 8.1612268195679E+03 + 5 4.0000000000000E-02 8.9587658769047E-03 2.4550591844940E+01 6.2914344955091E+03 + 6 5.0000000000000E-02 9.1332345557351E-03 1.8181318747892E+01 4.8599856052453E+03 + 7 6.0000000000000E-02 9.3468075437353E-03 1.3318088324809E+01 3.7624359065834E+03 + 8 7.0000000000000E-02 9.5996827507556E-03 9.6360345233155E+00 2.9200893248911E+03 + 9 8.0000000000000E-02 9.8920920969573E-03 6.8783634318632E+00 2.2731936239226E+03 + 10 9.0000000000000E-02 1.0224300541455E-02 4.8415521791725E+00 1.7761919148744E+03 + 11 1.0000000000000E-01 1.0596604973079E-02 3.3641775581878E+00 1.3942558689869E+03 + 12 1.1000000000000E-01 1.1009332968024E-02 2.3182557500211E+00 1.1007057721649E+03 + 13 1.2000000000000E-01 1.1462841419657E-02 1.6024416906498E+00 8.7507203208413E+02 + 14 1.3000000000000E-01 1.1957515046225E-02 1.1366493180986E+00 7.0163026657095E+02 + 15 1.4000000000000E-01 1.2493764782630E-02 8.5777485969639E-01 5.6828980011358E+02 + 16 1.5000000000000E-01 1.3072026062808E-02 7.1628473524584E-01 4.6574760562645E+02 + 17 1.6000000000000E-01 1.3692756999557E-02 6.7348603737343E-01 3.8684253830092E+02 + 18 1.7000000000000E-01 1.4356436468958E-02 6.9933901406702E-01 3.2606125463045E+02 + 19 1.8000000000000E-01 1.5063562106716E-02 7.7070182241027E-01 2.7915936587647E+02 + 20 1.9000000000000E-01 1.5814648223932E-02 8.6992083583428E-01 2.4287037940507E+02 + 21 2.0000000000000E-01 1.6610223649912E-02 9.8369718922413E-01 2.1468170287545E+02 + 22 2.1000000000000E-01 1.7450829509682E-02 1.1021740368940E+00 1.9266204058085E+02 + 23 2.2000000000000E-01 1.8337016943899E-02 1.2182007197101E+00 1.7532831560770E+02 + 24 2.3000000000000E-01 1.9269344778762E-02 1.3267401671993E+00 1.6154308502927E+02 + 25 2.4000000000000E-01 2.0248377153498E-02 1.4243938149977E+00 1.5043550162417E+02 + 26 2.5000000000000E-01 2.1274681112826E-02 1.5090235409282E+00 1.4134042574400E+02 + 27 2.6000000000000E-01 2.2348824171650E-02 1.5794530552868E+00 1.3375147982320E+02 + 28 2.7000000000000E-01 2.3471371859025E-02 1.6352330425239E+00 1.2728477940860E+02 + 29 2.8000000000000E-01 2.4642885248216E-02 1.6764563128715E+00 1.2165083517203E+02 + 30 2.9000000000000E-01 2.5863918479405E-02 1.7036117651392E+00 1.1663273414796E+02 + 31 3.0000000000000E-01 2.7135016281310E-02 1.7174687334530E+00 1.1206918444468E+02 + 32 3.1000000000000E-01 2.8456711497715E-02 1.7189856176794E+00 1.0784135433519E+02 + 33 3.2000000000000E-01 2.9829522624566E-02 1.7092382559428E+00 1.0386268061360E+02 + 34 3.3000000000000E-01 3.1253951363016E-02 1.6893644320109E+00 1.0007099773270E+02 + 35 3.4000000000000E-01 3.2730480193438E-02 1.6605215144285E+00 9.6422475144848E+01 + 36 3.5000000000000E-01 3.4259569975168E-02 1.6238546966536E+00 9.2886959127906E+01 + 37 3.6000000000000E-01 3.5841657576397E-02 1.5804737229338E+00 8.9444403132058E+01 + 38 3.7000000000000E-01 3.7477153538350E-02 1.5314363547450E+00 8.6082140650899E+01 + 39 3.8000000000000E-01 3.9166439777625E-02 1.4777371531793E+00 8.2792809666863E+01 + 40 3.9000000000000E-01 4.0909867330300E-02 1.4203004222736E+00 7.9572780611711E+01 + 41 4.0000000000000E-01 4.2707754141165E-02 1.3599763805148E+00 7.6420973029725E+01 + 42 4.1000000000000E-01 4.4560382901260E-02 1.2975398090408E+00 7.3337971859465E+01 + 43 4.2000000000000E-01 4.6467998936689E-02 1.2336905723784E+00 7.0325374169284E+01 + 44 4.3000000000000E-01 4.8430808151525E-02 1.1690555272853E+00 6.7385312627638E+01 + 45 4.4000000000000E-01 5.0448975027512E-02 1.1041914327081E+00 6.4520113988549E+01 + 46 4.5000000000000E-01 5.2522620683159E-02 1.0395885532884E+00 6.1732060210401E+01 + 47 4.6000000000000E-01 5.4651820994746E-02 9.7567471361306E-01 5.9023227102674E+01 + 48 4.7000000000000E-01 5.6836604781750E-02 9.1281961318296E-01 5.6395381070225E+01 + 49 4.8000000000000E-01 5.9076952059157E-02 8.5133925500690E-01 5.3849918952442E+01 + 50 4.9000000000000E-01 6.1372792359156E-02 7.9150037554519E-01 5.1387839408900E+01 + 51 5.0000000000000E-01 6.3724003124753E-02 7.3352479185273E-01 4.9009736996539E+01 + 52 5.1000000000000E-01 6.6130408177894E-02 6.7759360437747E-01 4.6715812181533E+01 + 53 5.2000000000000E-01 6.8591776264764E-02 6.2385121192990E-01 4.4505892161115E+01 + 54 5.3000000000000E-01 7.1107819681032E-02 5.7240910966399E-01 4.2379458637858E+01 + 55 5.4000000000000E-01 7.3678192979908E-02 5.2334945217457E-01 4.0335679670512E+01 + 56 5.5000000000000E-01 7.6302491765990E-02 4.7672837258211E-01 3.8373443483562E+01 + 57 5.6000000000000E-01 7.8980251578006E-02 4.3257905521061E-01 3.6491392701015E+01 + 58 5.7000000000000E-01 8.1710946863656E-02 3.9091456455448E-01 3.4687957916735E+01 + 59 5.8000000000000E-01 8.4493990049887E-02 3.5173043699648E-01 3.2961389853995E+01 + 60 5.9000000000000E-01 8.7328730712023E-02 3.1500704444450E-01 3.1309789624407E+01 + 61 6.0000000000000E-01 9.0214454845264E-02 2.8071174091872E-01 2.9731136789464E+01 + 62 6.1000000000000E-01 9.3150384242152E-02 2.4880080431823E-01 2.8223315071130E+01 + 63 6.2000000000000E-01 9.6135675979635E-02 2.1922118627575E-01 2.6784135662581E+01 + 64 6.3000000000000E-01 9.9169422019389E-02 1.9191208328604E-01 2.5411358165286E+01 + 65 6.4000000000000E-01 1.0225064892509E-01 1.6680634226584E-01 2.4102709230998E+01 + 66 6.5000000000000E-01 1.0537831770022E-01 1.4383171344696E-01 2.2855899022410E+01 + 67 6.6000000000000E-01 1.0855132375004E-01 1.2291196308122E-01 2.1668635628383E+01 + 68 6.7000000000000E-01 1.1176849697108E-01 1.0396785789639E-01 2.0538637582135E+01 + 69 6.8000000000000E-01 1.1502860197160E-01 8.6918032624176E-02 1.9463644636048E+01 + 70 6.9000000000000E-01 1.1833033842607E-01 7.1679751256327E-02 1.8441426946850E+01 + 71 7.0000000000000E-01 1.2167234156654E-01 5.8169571995292E-02 1.7469792821346E+01 + 72 7.1000000000000E-01 1.2505318281373E-01 4.6303925171861E-02 1.6546595166693E+01 + 73 7.2000000000000E-01 1.2847137054994E-01 3.5999612715368E-02 1.5669736781484E+01 + 74 7.3000000000000E-01 1.3192535103596E-01 2.7174237094128E-02 1.4837174615052E+01 + 75 7.4000000000000E-01 1.3541350947350E-01 1.9746567001255E-02 1.4046923113154E+01 + 76 7.5000000000000E-01 1.3893417121438E-01 1.3636846449018E-02 1.3297056758700E+01 + 77 7.6000000000000E-01 1.4248560311708E-01 8.7670533567250E-03 1.2585711906897E+01 + 78 7.7000000000000E-01 1.4606601505105E-01 5.0611131745418E-03 1.1911088005111E+01 + 79 7.8000000000000E-01 1.4967356154832E-01 2.4450725792234E-03 1.1271448279079E+01 + 80 7.9000000000000E-01 1.5330634360156E-01 8.4723780763307E-04 1.0665119958934E+01 + 81 8.0000000000000E-01 1.5696241060725E-01 1.9828175920176E-04 1.0090494111331E+01 + 82 8.1000000000000E-01 1.6063976245176E-01 4.3132359808715E-04 9.5460251361205E+00 + 83 8.2000000000000E-01 1.6433635173780E-01 1.4819842182580E-03 9.0302299802279E+00 + 84 8.3000000000000E-01 1.6805008614782E-01 3.2884205983285E-03 8.5416871151734E+00 + 85 8.4000000000000E-01 1.7177883094043E-01 5.7913417659188E-03 8.0790353193568E+00 + 86 8.5000000000000E-01 1.7552041157535E-01 8.9340088117211E-03 7.6409723012677E+00 + 87 8.6000000000000E-01 1.7927261646155E-01 1.2662221139403E-02 7.2262531953980E+00 + 88 8.7000000000000E-01 1.8303319982268E-01 1.6924290907114E-02 6.8336889586412E+00 + 89 8.8000000000000E-01 1.8679988467342E-01 2.1671007407768E-02 6.4621446913872E+00 + 90 8.9000000000000E-01 1.9057036589964E-01 2.6855592946811E-02 6.1105379043249E+00 + 91 9.0000000000000E-01 1.9434231343452E-01 3.2433651605955E-02 5.7778367491090E+00 + 92 9.1000000000000E-01 1.9811337552261E-01 3.8363112127921E-02 5.4630582285084E+00 + 93 9.2000000000000E-01 2.0188118206302E-01 4.4604166019045E-02 5.1652663994001E+00 + 94 9.3000000000000E-01 2.0564334802239E-01 5.1119201842062E-02 4.8835705799775E+00 + 95 9.4000000000000E-01 2.0939747690813E-01 5.7872736559509E-02 4.6171235707807E+00 + 96 9.5000000000000E-01 2.1314116429165E-01 6.4831344687400E-02 4.3651198976060E+00 + 97 9.6000000000000E-01 2.1687200137139E-01 7.1963585928340E-02 4.1267940829897E+00 + 98 9.7000000000000E-01 2.2058757856462E-01 7.9239931871725E-02 3.9014189517697E+00 + 99 9.8000000000000E-01 2.2428548911738E-01 8.6632692275554E-02 3.6883039751864E+00 + 100 9.9000000000000E-01 2.2796333272100E-01 9.4115941378420E-02 3.4867936570778E+00 + 101 1.0000000000000E+00 2.3161871912433E-01 1.0166544463115E-01 3.2962659649382E+00 + 102 1.0100000000000E+00 2.3524927172995E-01 1.0925858618419E-01 3.1161308079278E+00 + 103 1.0200000000000E+00 2.3885263116330E-01 1.1687429741915E-01 2.9458285633342E+00 + 104 1.0300000000000E+00 2.4242645880322E-01 1.2449298676954E-01 2.7848286524845E+00 + 105 1.0400000000000E+00 2.4596844026285E-01 1.3209647103770E-01 2.6326281666718E+00 + 106 1.0500000000000E+00 2.4947628880991E-01 1.3966790837952E-01 2.4887505432976E+00 + 107 1.0600000000000E+00 2.5294774871555E-01 1.4719173309815E-01 2.3527442921161E+00 + 108 1.0700000000000E+00 2.5638059852141E-01 1.5465359235981E-01 2.2241817712071E+00 + 109 1.0800000000000E+00 2.5977265421485E-01 1.6204028492001E-01 2.1026580120808E+00 + 110 1.0900000000000E+00 2.6312177230268E-01 1.6933970192670E-01 1.9877895931406E+00 + 111 1.1000000000000E+00 2.6642585277430E-01 1.7654076984702E-01 1.8792135605717E+00 + 112 1.1100000000000E+00 2.6968284194564E-01 1.8363339554699E-01 1.7765863956070E+00 + 113 1.1200000000000E+00 2.7289073517586E-01 1.9060841353847E-01 1.6795830270181E+00 + 114 1.1300000000000E+00 2.7604757944942E-01 1.9745753539344E-01 1.5878958876029E+00 + 115 1.1400000000000E+00 2.7915147581686E-01 2.0417330131444E-01 1.5012340133797E+00 + 116 1.1500000000000E+00 2.8220058168814E-01 2.1074903383852E-01 1.4193221841530E+00 + 117 1.1600000000000E+00 2.8519311297343E-01 2.1717879364292E-01 1.3419001040841E+00 + 118 1.1700000000000E+00 2.8812734606658E-01 2.2345733741168E-01 1.2687216208781E+00 + 119 1.1800000000000E+00 2.9100161966782E-01 2.2958007771432E-01 1.1995539821900E+00 + 120 1.1900000000000E+00 2.9381433644242E-01 2.3554304483998E-01 1.1341771278493E+00 + 121 1.2000000000000E+00 2.9656396451341E-01 2.4134285052305E-01 1.0723830165083E+00 + 122 1.2100000000000E+00 2.9924903878685E-01 2.4697665348876E-01 1.0139749853329E+00 + 123 1.2200000000000E+00 3.0186816210922E-01 2.5244212673998E-01 9.5876714137103E-01 + 124 1.2300000000000E+00 3.0442000625707E-01 2.5773742649877E-01 9.0658378325825E-01 + 125 1.2400000000000E+00 3.0690331276010E-01 2.6286116270858E-01 8.5725885194928E-01 + 126 1.2500000000000E+00 3.0931689355936E-01 2.6781237099546E-01 8.1063540919539E-01 + 127 1.2600000000000E+00 3.1165963150326E-01 2.7259048597886E-01 7.6656514252476E-01 + 128 1.2700000000000E+00 3.1393048068453E-01 2.7719531581594E-01 7.2490789552332E-01 + 129 1.2800000000000E+00 3.1612846662214E-01 2.8162701785681E-01 6.8553122225633E-01 + 130 1.2900000000000E+00 3.1825268629280E-01 2.8588607528374E-01 6.4830996471684E-01 + 131 1.3000000000000E+00 3.2030230801726E-01 2.8997327460480E-01 6.1312585223548E-01 + 132 1.3100000000000E+00 3.2227657120708E-01 2.9388968387245E-01 5.7986712183515E-01 + 133 1.3200000000000E+00 3.2417478597828E-01 2.9763663150203E-01 5.4842815856452E-01 + 134 1.3300000000000E+00 3.2599633263849E-01 3.0121568557280E-01 5.1870915489450E-01 + 135 1.3400000000000E+00 3.2774066105485E-01 3.0462863350783E-01 4.9061578831091E-01 + 136 1.3500000000000E+00 3.2940728991004E-01 3.0787746204769E-01 4.6405891628342E-01 + 137 1.3600000000000E+00 3.3099580585438E-01 3.1096433745675E-01 4.3895428783485E-01 + 138 1.3700000000000E+00 3.3250586256185E-01 3.1389158593064E-01 4.1522227097430E-01 + 139 1.3800000000000E+00 3.3393717969833E-01 3.1666167420689E-01 3.9278759529188E-01 + 140 1.3900000000000E+00 3.3528954181041E-01 3.1927719041805E-01 3.7157910904115E-01 + 141 1.4000000000000E+00 3.3656279714299E-01 3.2174082526403E-01 3.5152955005700E-01 + 142 1.4100000000000E+00 3.3775685639415E-01 3.2405535361818E-01 3.3257532987198E-01 + 143 1.4200000000000E+00 3.3887169141562E-01 3.2622361671402E-01 3.1465633040322E-01 + 144 1.4300000000000E+00 3.3990733386692E-01 3.2824850508652E-01 2.9771571258554E-01 + 145 1.4400000000000E+00 3.4086387383122E-01 3.3013294245884E-01 2.8169973632637E-01 + 146 1.4500000000000E+00 3.4174145840085E-01 3.3187987077105E-01 2.6655759115582E-01 + 147 1.4600000000000E+00 3.4254029023979E-01 3.3349223654028E-01 2.5224123694274E-01 + 148 1.4700000000000E+00 3.4326062613045E-01 3.3497297872060E-01 2.3870525404797E-01 + 149 1.4800000000000E+00 3.4390277551163E-01 3.3632501819793E-01 2.2590670228983E-01 + 150 1.4900000000000E+00 3.4446709901401E-01 3.3755124901015E-01 2.1380498810759E-01 + 151 1.5000000000000E+00 3.4495400699931E-01 3.3865453133112E-01 2.0236173932613E-01 + 152 1.5100000000000E+00 3.4536395810866E-01 3.3963768620013E-01 1.9154068695073E-01 + 153 1.5200000000000E+00 3.4569745782517E-01 3.4050349192251E-01 1.8130755345361E-01 + 154 1.5300000000000E+00 3.4595505705540E-01 3.4125468201446E-01 1.7162994705420E-01 + 155 1.5400000000000E+00 3.4613735073382E-01 3.4189394452130E-01 1.6247726153933E-01 + 156 1.5500000000000E+00 3.4624497645360E-01 3.4242392250444E-01 1.5382058121764E-01 + 157 1.5600000000000E+00 3.4627861312692E-01 3.4284721547158E-01 1.4563259065107E-01 + 158 1.5700000000000E+00 3.4623897967711E-01 3.4316638151647E-01 1.3788748885345E-01 + 159 1.5800000000000E+00 3.4612683376461E-01 3.4338393993892E-01 1.3056090768738E-01 + 160 1.5900000000000E+00 3.4594297054804E-01 3.4350237413116E-01 1.2362983424536E-01 + 161 1.6000000000000E+00 3.4568822148133E-01 3.4352413453990E-01 1.1707253699184E-01 + 162 1.6100000000000E+00 3.4536345314716E-01 3.4345164154329E-01 1.1086849553548E-01 + 163 1.6200000000000E+00 3.4496956612661E-01 3.4328728811562E-01 1.0499833386165E-01 + 164 1.6300000000000E+00 3.4450749390443E-01 3.4303344218400E-01 9.9443756900674E-02 + 165 1.6400000000000E+00 3.4397820180889E-01 3.4269244861533E-01 9.4187490311701E-02 + 166 1.6500000000000E+00 3.4338268598468E-01 3.4226663079957E-01 8.9213223366238E-02 + 167 1.6600000000000E+00 3.4272197239719E-01 3.4175829182042E-01 8.4505554819492E-02 + 168 1.6700000000000E+00 3.4199711586584E-01 3.4116971522471E-01 8.0049941658134E-02 + 169 1.6800000000000E+00 3.4120919912423E-01 3.4050316541689E-01 7.5832650612780E-02 + 170 1.6900000000000E+00 3.4035933190408E-01 3.3976088771597E-01 7.1840712322422E-02 + 171 1.7000000000000E+00 3.3944865004038E-01 3.3894510811885E-01 6.8061878037022E-02 + 172 1.7100000000000E+00 3.3847831459434E-01 3.3805803281712E-01 6.4484578743844E-02 + 173 1.7200000000000E+00 3.3744951099112E-01 3.3710184751499E-01 6.1097886603064E-02 + 174 1.7300000000000E+00 3.3636344816882E-01 3.3607871659427E-01 5.7891478578897E-02 + 175 1.7400000000000E+00 3.3522135773554E-01 3.3499078216898E-01 5.4855602153993E-02 + 176 1.7500000000000E+00 3.3402449313096E-01 3.3384016306818E-01 5.1981043017084E-02 + 177 1.7600000000000E+00 3.3277412878922E-01 3.3262895378089E-01 4.9259094616739E-02 + 178 1.7700000000000E+00 3.3147155929974E-01 3.3135922339175E-01 4.6681529477529E-02 + 179 1.7800000000000E+00 3.3011809856286E-01 3.3003301453190E-01 4.4240572178815E-02 + 180 1.7900000000000E+00 3.2871507893744E-01 3.2865234236423E-01 4.1928873900508E-02 + 181 1.8000000000000E+00 3.2726385037730E-01 3.2721919361862E-01 3.9739488444602E-02 + 182 1.8100000000000E+00 3.2576577955429E-01 3.2573552568871E-01 3.7665849645754E-02 + 183 1.8200000000000E+00 3.2422224896540E-01 3.2420326579859E-01 3.5701750088761E-02 + 184 1.8300000000000E+00 3.2263465602195E-01 3.2262431024507E-01 3.3841321055241E-02 + 185 1.8400000000000E+00 3.2100441212181E-01 3.2100052371865E-01 3.2079013626260E-02 + 186 1.8500000000000E+00 3.1933294170812E-01 3.1933373870482E-01 3.0409580871907E-02 + 187 1.8600000000000E+00 3.1762168130647E-01 3.1762575496524E-01 2.8828061062920E-02 + 188 1.8700000000000E+00 3.1587207852599E-01 3.1587833909753E-01 2.7329761843389E-02 + 189 1.8800000000000E+00 3.1408559102910E-01 3.1409322417139E-01 2.5910245307306E-02 + 190 1.8900000000000E+00 3.1226368548404E-01 3.1227210943794E-01 2.4565313925234E-02 + 191 1.9000000000000E+00 3.1040783648594E-01 3.1041666010880E-01 2.3290997270698E-02 + 192 1.9100000000000E+00 3.0851952543018E-01 3.0852850720111E-01 2.2083539499048E-02 + 193 1.9200000000000E+00 3.0660023944030E-01 3.0660924744446E-01 2.0939387534454E-02 + 194 1.9300000000000E+00 3.0465147007379E-01 3.0466044324562E-01 1.9855179923461E-02 + 195 1.9400000000000E+00 3.0267470801257E-01 3.0268362270695E-01 1.8827736316099E-02 + 196 1.9500000000000E+00 3.0067143153747E-01 3.0068027969450E-01 1.7854047537942E-02 + 197 1.9600000000000E+00 2.9864309427517E-01 2.9865187395181E-01 1.6931266218772E-02 + 198 1.9700000000000E+00 2.9659112090076E-01 2.9659983125569E-01 1.6056697945629E-02 + 199 1.9800000000000E+00 2.9451690392460E-01 2.9452554361037E-01 1.5227792909917E-02 + 200 1.9900000000000E+00 2.9242180152949E-01 2.9243036947658E-01 1.4442138020170E-02 + 201 2.0000000000000E+00 2.9030713851166E-01 2.9031563403231E-01 1.3697449453738E-02 + 202 2.0100000000000E+00 2.8817420715610E-01 2.8818262946231E-01 1.2991565622273E-02 + 203 2.0200000000000E+00 2.8602426686199E-01 2.8603261527345E-01 1.2322440527402E-02 + 204 2.0300000000000E+00 2.8385854473914E-01 2.8386681863331E-01 1.1688137484384E-02 + 205 2.0400000000000E+00 2.8167823591561E-01 2.8168643472961E-01 1.1086823192846E-02 + 206 2.0500000000000E+00 2.7948450391913E-01 2.7949262714808E-01 1.0516762134925E-02 + 207 2.0600000000000E+00 2.7727848107219E-01 2.7728652826692E-01 9.9763112823504E-03 + 208 2.0700000000000E+00 2.7506126890062E-01 2.7506923966567E-01 9.4639150949990E-03 + 209 2.0800000000000E+00 2.7283393855527E-01 2.7284183254690E-01 8.9781007945424E-03 + 210 2.0900000000000E+00 2.7059753124470E-01 2.7060534816893E-01 8.5174738977439E-03 + 211 2.1000000000000E+00 2.6835305867751E-01 2.6836079828826E-01 8.0807139947922E-03 + 212 2.1100000000000E+00 2.6610150351290E-01 2.6610916561015E-01 7.6665707590124E-03 + 213 2.1200000000000E+00 2.6384381981822E-01 2.6385140424620E-01 7.2738601749955E-03 + 214 2.1300000000000E+00 2.6158093353228E-01 2.6158844017775E-01 6.9014609729602E-03 + 215 2.1400000000000E+00 2.5931374293343E-01 2.5932117172396E-01 6.5483112578863E-03 + 216 2.1500000000000E+00 2.5704311911137E-01 2.5705047001371E-01 6.2134053225235E-03 + 217 2.1600000000000E+00 2.5476990644190E-01 2.5477717946035E-01 5.8957906341206E-03 + 218 2.1700000000000E+00 2.5249492306362E-01 2.5250211823848E-01 5.5945649852098E-03 + 219 2.1800000000000E+00 2.5021896135599E-01 2.5022607876204E-01 5.3088737993699E-03 + 220 2.1900000000000E+00 2.4794278841800E-01 2.4794982816303E-01 5.0379075833817E-03 + 221 2.2000000000000E+00 2.4566714654678E-01 2.4567410877014E-01 4.7808995176799E-03 + 222 2.2100000000000E+00 2.4339275371562E-01 2.4339963858684E-01 4.5371231774870E-03 + 223 2.2200000000000E+00 2.4112030405089E-01 2.4112711176832E-01 4.3058903774138E-03 + 224 2.2300000000000E+00 2.3885046830728E-01 2.3885719909678E-01 4.0865491327388E-03 + 225 2.2400000000000E+00 2.3658389434101E-01 2.3659054845471E-01 3.8784817309127E-03 + 226 2.2500000000000E+00 2.3432120758061E-01 2.3432778529561E-01 3.6811029072740E-03 + 227 2.2600000000000E+00 2.3206301149474E-01 2.3206951311198E-01 3.4938581192347E-03 + 228 2.2700000000000E+00 2.2980988805693E-01 2.2981631389999E-01 3.3162219135516E-03 + 229 2.2800000000000E+00 2.2756239820675E-01 2.2756874862074E-01 3.1476963815483E-03 + 230 2.2900000000000E+00 2.2532108230721E-01 2.2532735765770E-01 2.9878096975173E-03 + 231 2.3000000000000E+00 2.2308646059812E-01 2.2309266127006E-01 2.8361147357403E-03 + 232 2.3100000000000E+00 2.2085903364511E-01 2.2086516004182E-01 2.6921877618321E-03 + 233 2.3200000000000E+00 2.1863928278419E-01 2.1864533532638E-01 2.5556271943395E-03 + 234 2.3300000000000E+00 2.1642767056156E-01 2.1643364968637E-01 2.4260524327900E-03 + 235 2.3400000000000E+00 2.1422464116854E-01 2.1423054732864E-01 2.3031027485747E-03 + 236 2.3500000000000E+00 2.1203062087146E-01 2.1203645453413E-01 2.1864362352136E-03 + 237 2.3600000000000E+00 2.0984601843631E-01 2.0985178008258E-01 2.0757288148054E-03 + 238 2.3700000000000E+00 2.0767122554805E-01 2.0767691567190E-01 1.9706732976080E-03 + 239 2.3800000000000E+00 2.0550661722452E-01 2.0551223633207E-01 1.8709784918695E-03 + 240 2.3900000000000E+00 2.0335255222473E-01 2.0335810083342E-01 1.7763683611597E-03 + 241 2.4000000000000E+00 2.0120937345147E-01 2.0121485208937E-01 1.6865812266638E-03 + 242 2.4100000000000E+00 1.9907740834824E-01 1.9908281755331E-01 1.6013690120056E-03 + 243 2.4200000000000E+00 1.9695696929032E-01 1.9696230960970E-01 1.5204965282645E-03 + 244 2.4300000000000E+00 1.9484835396996E-01 1.9485362595933E-01 1.4437407970509E-03 + 245 2.4400000000000E+00 1.9275184577566E-01 1.9275704999855E-01 1.3708904095870E-03 + 246 2.4500000000000E+00 1.9066771416544E-01 1.9067285119265E-01 1.3017449198285E-03 + 247 2.4600000000000E+00 1.8859621503411E-01 1.8860128544311E-01 1.2361142698054E-03 + 248 2.4700000000000E+00 1.8653759107451E-01 1.8654259544884E-01 1.1738182454607E-03 + 249 2.4800000000000E+00 1.8449207213266E-01 1.8449701106139E-01 1.1146859613332E-03 + 250 2.4900000000000E+00 1.8245987555686E-01 1.8246474963406E-01 1.0585553725257E-03 + 251 2.5000000000000E+00 1.8044120654067E-01 1.8044601636489E-01 1.0052728125221E-03 + 252 2.5100000000000E+00 1.7843625845984E-01 1.7844100463363E-01 9.5469255544837E-04 + 253 2.5200000000000E+00 1.7644521320313E-01 1.7644989633256E-01 9.0667640145835E-04 + 254 2.5300000000000E+00 1.7446824149708E-01 1.7447286219130E-01 8.6109328403189E-04 + 255 2.5400000000000E+00 1.7250550322472E-01 1.7251006209548E-01 8.1781889799970E-04 + 256 2.5500000000000E+00 1.7055714773821E-01 1.7056164539951E-01 7.7673534717242E-04 + 257 2.5600000000000E+00 1.6862331416556E-01 1.6862775123320E-01 7.3773081055709E-04 + 258 2.5700000000000E+00 1.6670413171125E-01 1.6670850880246E-01 7.0069922614999E-04 + 259 2.5800000000000E+00 1.6479971995101E-01 1.6480403768411E-01 6.6553999136024E-04 + 260 2.5900000000000E+00 1.6291018912066E-01 1.6291444811467E-01 6.3215767920583E-04 + 261 2.6000000000000E+00 1.6103564039903E-01 1.6103984127336E-01 6.0046176941822E-04 + 262 2.6100000000000E+00 1.5917616618516E-01 1.5918030955926E-01 5.7036639366354E-04 + 263 2.6200000000000E+00 1.5733185036961E-01 1.5733593686270E-01 5.4179009415273E-04 + 264 2.6300000000000E+00 1.5550276860017E-01 1.5550679883093E-01 5.1465559489950E-04 + 265 2.6400000000000E+00 1.5368898854180E-01 1.5369296312808E-01 4.8888958496841E-04 + 266 2.6500000000000E+00 1.5189057013102E-01 1.5189448968960E-01 4.6442251309282E-04 + 267 2.6600000000000E+00 1.5010756582472E-01 1.5011143097102E-01 4.4118839302322E-04 + 268 2.6700000000000E+00 1.4834002084345E-01 1.4834383219132E-01 4.1912461907058E-04 + 269 2.6800000000000E+00 1.4658797340938E-01 1.4659173157086E-01 3.9817179129826E-04 + 270 2.6900000000000E+00 1.4485145497877E-01 1.4485516056385E-01 3.7827354983077E-04 + 271 2.7000000000000E+00 1.4313049046920E-01 1.4313414408564E-01 3.5937641783087E-04 + 272 2.7100000000000E+00 1.4142509848158E-01 1.4142870073473E-01 3.4142965266279E-04 + 273 2.7200000000000E+00 1.3973529151702E-01 1.3973884300955E-01 3.2438510481204E-04 + 274 2.7300000000000E+00 1.3806107618848E-01 1.3806457752030E-01 3.0819708417385E-04 + 275 2.7400000000000E+00 1.3640245342758E-01 1.3640590519561E-01 2.9282223328736E-04 + 276 2.7500000000000E+00 1.3475941868631E-01 1.3476282148435E-01 2.7821940717982E-04 + 277 2.7600000000000E+00 1.3313196213399E-01 1.3313531655255E-01 2.6434955946258E-04 + 278 2.7700000000000E+00 1.3152006884929E-01 1.3152337547546E-01 2.5117563433755E-04 + 279 2.7800000000000E+00 1.2992371900767E-01 1.2992697842499E-01 2.3866246423091E-04 + 280 2.7900000000000E+00 1.2834288806407E-01 1.2834610085239E-01 2.2677667272901E-04 + 281 2.8000000000000E+00 1.2677754693106E-01 1.2678071366643E-01 2.1548658255726E-04 + 282 2.8100000000000E+00 1.2522766215246E-01 1.2523078340703E-01 2.0476212833674E-04 + 283 2.8200000000000E+00 1.2369319607263E-01 1.2369627241451E-01 1.9457477385074E-04 + 284 2.8300000000000E+00 1.2217410700125E-01 1.2217713899448E-01 1.8489743361288E-04 + 285 2.8400000000000E+00 1.2067034937403E-01 1.2067333757841E-01 1.7570439848371E-04 + 286 2.8500000000000E+00 1.1918187390902E-01 1.1918481888008E-01 1.6697126514242E-04 + 287 2.8600000000000E+00 1.1770862775897E-01 1.1771153004787E-01 1.5867486920885E-04 + 288 2.8700000000000E+00 1.1625055465953E-01 1.1625341481299E-01 1.5079322181272E-04 + 289 2.8800000000000E+00 1.1480759507356E-01 1.1481041363381E-01 1.4330544945397E-04 + 290 2.8900000000000E+00 1.1337968633152E-01 1.1338246383620E-01 1.3619173695401E-04 + 291 2.9000000000000E+00 1.1196676276800E-01 1.1196949975016E-01 1.2943327336135E-04 + 292 2.9100000000000E+00 1.1056875585460E-01 1.1057145284259E-01 1.2301220064343E-04 + 293 2.9200000000000E+00 1.0918559432905E-01 1.0918825184651E-01 1.1691156502041E-04 + 294 2.9300000000000E+00 1.0781720432080E-01 1.0781982288660E-01 1.1111527081530E-04 + 295 2.9400000000000E+00 1.0646350947302E-01 1.0646608960125E-01 1.0560803666787E-04 + 296 2.9500000000000E+00 1.0512443106127E-01 1.0512697326116E-01 1.0037535401539E-04 + 297 2.9600000000000E+00 1.0379988810862E-01 1.0380239288455E-01 9.5403447698121E-05 + 298 2.9700000000000E+00 1.0248979749763E-01 1.0249226534908E-01 9.0679238597210E-05 + 299 2.9800000000000E+00 1.0119407407897E-01 1.0119650550052E-01 8.6190308190311E-05 + 300 2.9900000000000E+00 9.9912630776958E-02 9.9915026258251E-02 8.1924864925126E-05 + 301 3.0000000000000E+00 9.8645378691939E-02 9.8647738717675E-02 7.7871712325860E-05 + 302 3.0100000000000E+00 9.7392227199670E-02 9.7394552249588E-02 7.4020218726139E-05 + 303 3.0200000000000E+00 9.6153084047721E-02 9.6155374596594E-02 7.0360288565758E-05 + 304 3.0300000000000E+00 9.4927855448992E-02 9.4930111966617E-02 6.6882335147142E-05 + 305 3.0400000000000E+00 9.3716446172386E-02 9.3718669123586E-02 6.3577254797059E-05 + 306 3.0500000000000E+00 9.2518759630724E-02 9.2520949475343E-02 6.0436402344879E-05 + 307 3.0600000000000E+00 9.1334697965950E-02 9.1336855158857E-02 5.7451567859222E-05 + 308 3.0700000000000E+00 9.0164162131697E-02 9.0166287122788E-02 5.4614954574284E-05 + 309 3.0800000000000E+00 8.9007051973273E-02 8.9009145207479E-02 5.1919157942416E-05 + 310 3.0900000000000E+00 8.7863266305124E-02 8.7865328222422E-02 4.9357145762122E-05 + 311 3.1000000000000E+00 8.6732702985847E-02 8.6734734021266E-02 4.6922239314061E-05 + 312 3.1100000000000E+00 8.5615258990793E-02 8.5617259574430E-02 4.4608095469051E-05 + 313 3.1200000000000E+00 8.4510830482330E-02 8.4512801039365E-02 4.2408689699349E-05 + 314 3.1300000000000E+00 8.3419312877827E-02 8.3421253828538E-02 4.0318299966167E-05 + 315 3.1400000000000E+00 8.2340600915401E-02 8.2342512675184E-02 3.8331491420027E-05 + 316 3.1500000000000E+00 8.1274588717492E-02 8.1276471696879E-02 3.6443101888028E-05 + 317 3.1600000000000E+00 8.0221169852320E-02 8.0223024457001E-02 3.4648228094713E-05 + 318 3.1700000000000E+00 7.9180237393269E-02 7.9182064024117E-02 3.2942212588621E-05 + 319 3.1800000000000E+00 7.8151683976265E-02 7.8153483029355E-02 3.1320631331448E-05 + 320 3.1900000000000E+00 7.7135401855180E-02 7.7137173721819E-02 2.9779281919950E-05 + 321 3.2000000000000E+00 7.6131282955329E-02 7.6133028022083E-02 2.8314172406455E-05 + 322 3.2100000000000E+00 7.5139218925101E-02 7.5140937573826E-02 2.6921510686753E-05 + 323 3.2200000000000E+00 7.4159101185770E-02 7.4160793793623E-02 2.5597694428801E-05 + 324 3.2300000000000E+00 7.3190820979547E-02 7.3192487919005E-02 2.4339301510295E-05 + 325 3.2400000000000E+00 7.2234269415895E-02 7.2235911054819E-02 2.3143080944821E-05 + 326 3.2500000000000E+00 7.1289337516180E-02 7.1290954217866E-02 2.2005944264514E-05 + 327 3.2600000000000E+00 7.0355916256684E-02 7.0357508379867E-02 2.0924957344050E-05 + 328 3.2700000000000E+00 6.9433896610027E-02 6.9435464508911E-02 1.9897332634334E-05 + 329 3.2800000000000E+00 6.8523169585050E-02 6.8524713609344E-02 1.8920421794749E-05 + 330 3.2900000000000E+00 6.7623626265185E-02 6.7625146760142E-02 1.7991708693246E-05 + 331 3.3000000000000E+00 6.6735157845368E-02 6.6736655151821E-02 1.7108802766288E-05 + 332 3.3100000000000E+00 6.5857655667533E-02 6.5859130121923E-02 1.6269432709198E-05 + 333 3.3200000000000E+00 6.4991011254704E-02 6.4992463189126E-02 1.5471440491334E-05 + 334 3.3300000000000E+00 6.4135116343768E-02 6.4136546086001E-02 1.4712775668177E-05 + 335 3.3400000000000E+00 6.3289862916912E-02 6.3291270790461E-02 1.3991489986547E-05 + 336 3.3500000000000E+00 6.2455143231814E-02 6.2456529555946E-02 1.3305732256767E-05 + 337 3.3600000000000E+00 6.1630849850576E-02 6.1632214940359E-02 1.2653743489276E-05 + 338 3.3700000000000E+00 6.0816875667478E-02 6.0818219833817E-02 1.2033852271368E-05 + 339 3.3800000000000E+00 6.0013113935542E-02 6.0014437485223E-02 1.1444470382422E-05 + 340 3.3900000000000E+00 5.9219458291989E-02 5.9220761527713E-02 1.0884088625271E-05 + 341 3.4000000000000E+00 5.8435802782572E-02 5.8437086002998E-02 1.0351272872557E-05 + 342 3.4100000000000E+00 5.7662041884860E-02 5.7663305384641E-02 9.8446603077523E-06 + 343 3.4200000000000E+00 5.6898070530467E-02 5.6899314600295E-02 9.3629558599003E-06 + 344 3.4300000000000E+00 5.6143784126295E-02 5.6145009052934E-02 8.9049288138097E-06 + 345 3.4400000000000E+00 5.5399078574778E-02 5.5400284641110E-02 8.4694095946946E-06 + 346 3.4500000000000E+00 5.4663850293194E-02 5.4665037778257E-02 8.0552867111009E-06 + 347 3.4600000000000E+00 5.3937996232052E-02 5.3939165411079E-02 7.6615038548037E-06 + 348 3.4700000000000E+00 5.3221413892587E-02 5.3222565037048E-02 7.2870571436462E-06 + 349 3.4800000000000E+00 5.2514001343387E-02 5.2515134721028E-02 6.9309925055063E-06 + 350 3.4900000000000E+00 5.1815657236186E-02 5.1816773111069E-02 6.5924031914947E-06 + 351 3.5000000000000E+00 5.1126280820841E-02 5.1127379453386E-02 6.2704274159069E-06 + 352 3.5100000000000E+00 5.0445771959520E-02 5.0446853606544E-02 5.9642461131645E-06 + 353 3.5200000000000E+00 4.9774031140130E-02 4.9775096054887E-02 5.6730808084641E-06 + 354 3.5300000000000E+00 4.9110959488997E-02 4.9112007921218E-02 5.3961915944845E-06 + 355 3.5400000000000E+00 4.8456458782839E-02 4.8457490978771E-02 5.1328752099624E-06 + 356 3.5500000000000E+00 4.7810431460034E-02 4.7811447662483E-02 4.8824632145601E-06 + 357 3.5600000000000E+00 4.7172780631225E-02 4.7173781079593E-02 4.6443202548681E-06 + 358 3.5700000000000E+00 4.6543410089265E-02 4.6544395019590E-02 4.4178424179596E-06 + 359 3.5800000000000E+00 4.5922224318541E-02 4.5923193963535E-02 4.2024556663651E-06 + 360 3.5900000000000E+00 4.5309128503676E-02 4.5310083092768E-02 3.9976143527556E-06 + 361 3.6000000000000E+00 4.4704028537653E-02 4.4704968297026E-02 3.8027998072763E-06 + 362 3.6100000000000E+00 4.4106831029361E-02 4.4107756181990E-02 3.6175189975130E-06 + 363 3.6200000000000E+00 4.3517443310591E-02 4.3518354076281E-02 3.4413032532923E-06 + 364 3.6300000000000E+00 4.2935773442493E-02 4.2936670037921E-02 3.2737070575008E-06 + 365 3.6400000000000E+00 4.2361730221527E-02 4.2362612860278E-02 3.1143068951474E-06 + 366 3.6500000000000E+00 4.1795223184906E-02 4.1796092077510E-02 2.9627001618242E-06 + 367 3.6600000000000E+00 4.1236162615559E-02 4.1237017969531E-02 2.8185041251779E-06 + 368 3.6700000000000E+00 4.0684459546633E-02 4.0685301566508E-02 2.6813549392953E-06 + 369 3.6800000000000E+00 4.0140025765536E-02 4.0140854652910E-02 2.5509067076385E-06 + 370 3.6900000000000E+00 3.9602773817558E-02 3.9603589771122E-02 2.4268305929457E-06 + 371 3.7000000000000E+00 3.9072617009062E-02 3.9073420224638E-02 2.3088139717153E-06 + 372 3.7100000000000E+00 3.8549469410275E-02 3.8550260080855E-02 2.1965596302644E-06 + 373 3.7200000000000E+00 3.8033245857690E-02 3.8034024173471E-02 2.0897850017968E-06 + 374 3.7300000000000E+00 3.7523861956088E-02 3.7524628104509E-02 1.9882214402170E-06 + 375 3.7400000000000E+00 3.7021234080203E-02 3.7021988245979E-02 1.8916135316240E-06 + 376 3.7500000000000E+00 3.6525279376031E-02 3.6526021741189E-02 1.7997184385230E-06 + 377 3.7600000000000E+00 3.6035915761805E-02 3.6036646505719E-02 1.7123052780438E-06 + 378 3.7700000000000E+00 3.5553061928648E-02 3.5553781228074E-02 1.6291545300975E-06 + 379 3.7800000000000E+00 3.5076637340907E-02 3.5077345370017E-02 1.5500574755729E-06 + 380 3.7900000000000E+00 3.4606562236193E-02 3.4607259166610E-02 1.4748156622675E-06 + 381 3.8000000000000E+00 3.4142757625127E-02 3.4143443625958E-02 1.4032403971909E-06 + 382 3.8100000000000E+00 3.3685145290813E-02 3.3685820528682E-02 1.3351522646325E-06 + 383 3.8200000000000E+00 3.3233647788036E-02 3.3234312427118E-02 1.2703806673254E-06 + 384 3.8300000000000E+00 3.2788188442209E-02 3.2788842644262E-02 1.2087633914768E-06 + 385 3.8400000000000E+00 3.2348691348070E-02 3.2349335272470E-02 1.1501461922672E-06 + 386 3.8500000000000E+00 3.1915081368144E-02 3.1915715171915E-02 1.0943824008729E-06 + 387 3.8600000000000E+00 3.1487284130977E-02 3.1487907968822E-02 1.0413325503663E-06 + 388 3.8700000000000E+00 3.1065226029150E-02 3.1065840053484E-02 9.9086402043774E-07 + 389 3.8800000000000E+00 3.0648834217082E-02 3.0649438578065E-02 9.4285069982031E-07 + 390 3.8900000000000E+00 3.0238036608644E-02 3.0238631454208E-02 8.9717266504237E-07 + 391 3.9000000000000E+00 2.9832761874563E-02 2.9833347350445E-02 8.5371587577945E-07 + 392 3.9100000000000E+00 2.9432939439659E-02 2.9433515689431E-02 8.1237188448729E-07 + 393 3.9200000000000E+00 2.9038499479893E-02 2.9039066644992E-02 7.7303756118331E-07 + 394 3.9300000000000E+00 2.8649372919261E-02 2.8649931139018E-02 7.3561483128991E-07 + 395 3.9400000000000E+00 2.8265491426512E-02 2.8266040838182E-02 7.0001042674489E-07 + 396 3.9500000000000E+00 2.7886787411726E-02 2.7887328150516E-02 6.6613564944499E-07 + 397 3.9600000000000E+00 2.7513194022738E-02 2.7513726221838E-02 6.3390614608614E-07 + 398 3.9700000000000E+00 2.7144645141429E-02 2.7145168932036E-02 6.0324169468708E-07 + 399 3.9800000000000E+00 2.6781075379878E-02 2.6781590891228E-02 5.7406600101568E-07 + 400 3.9900000000000E+00 2.6422420076393E-02 2.6422927435786E-02 5.4630650566048E-07 + 401 4.0000000000000E+00 2.6068615291419E-02 2.6069114624249E-02 5.1989420026051E-07 + 402 4.0100000000000E+00 2.5719597803339E-02 2.5720089233118E-02 4.9476345293333E-07 + 403 4.0200000000000E+00 2.5375305104155E-02 2.5375788752543E-02 4.7085184246652E-07 + 404 4.0300000000000E+00 2.5035675395082E-02 2.5036151381909E-02 4.4810000034125E-07 + 405 4.0400000000000E+00 2.4700647582032E-02 2.4701116025328E-02 4.2645146103968E-07 + 406 4.0500000000000E+00 2.4370161271016E-02 2.4370622287036E-02 4.0585251925850E-07 + 407 4.0600000000000E+00 2.4044156763456E-02 2.4044610466704E-02 3.8625209450330E-07 + 408 4.0700000000000E+00 2.3722575051418E-02 2.3723021554673E-02 3.6760160225644E-07 + 409 4.0800000000000E+00 2.3405357812768E-02 2.3405797227107E-02 3.4985483136583E-07 + 410 4.0900000000000E+00 2.3092447406253E-02 2.3092879841079E-02 3.3296782780780E-07 + 411 4.1000000000000E+00 2.2783786866526E-02 2.2784212429590E-02 3.1689878375996E-07 + 412 4.1100000000000E+00 2.2479319899096E-02 2.2479738696521E-02 3.0160793250386E-07 + 413 4.1200000000000E+00 2.2178990875226E-02 2.2179403011531E-02 2.8705744830267E-07 + 414 4.1300000000000E+00 2.1882744826783E-02 2.1883150404905E-02 2.7321135121187E-07 + 415 4.1400000000000E+00 2.1590527441022E-02 2.1590926562341E-02 2.6003541676262E-07 + 416 4.1500000000000E+00 2.1302285055342E-02 2.1302677819701E-02 2.4749708979052E-07 + 417 4.1600000000000E+00 2.1017964651987E-02 2.1018351157719E-02 2.3556540280888E-07 + 418 4.1700000000000E+00 2.0737513852713E-02 2.0737894196659E-02 2.2421089819072E-07 + 419 4.1800000000000E+00 2.0460880913422E-02 2.0461255190957E-02 2.1340555422789E-07 + 420 4.1900000000000E+00 2.0188014718767E-02 2.0188383023808E-02 2.0312271494487E-07 + 421 4.2000000000000E+00 1.9918864776712E-02 1.9919227201745E-02 1.9333702313174E-07 + 422 4.2100000000000E+00 1.9653381213079E-02 1.9653737849188E-02 1.8402435691869E-07 + 423 4.2200000000000E+00 1.9391514766069E-02 1.9391865702959E-02 1.7516176928909E-07 + 424 4.2300000000000E+00 1.9133216780774E-02 1.9133562106792E-02 1.6672743060822E-07 + 425 4.2400000000000E+00 1.8878439203664E-02 1.8878779005810E-02 1.5870057407781E-07 + 426 4.2500000000000E+00 1.8627134577058E-02 1.8627468941007E-02 1.5106144367063E-07 + 427 4.2600000000000E+00 1.8379256033584E-02 1.8379585043706E-02 1.4379124482562E-07 + 428 4.2700000000000E+00 1.8134757290631E-02 1.8135081030012E-02 1.3687209743214E-07 + 429 4.2800000000000E+00 1.7893592644801E-02 1.7893911195259E-02 1.3028699112900E-07 + 430 4.2900000000000E+00 1.7655716966346E-02 1.7656030408453E-02 1.2401974291508E-07 + 431 4.3000000000000E+00 1.7421085693613E-02 1.7421394106711E-02 1.1805495665163E-07 + 432 4.3100000000000E+00 1.7189654827483E-02 1.7189958289703E-02 1.1237798471560E-07 + 433 4.3200000000000E+00 1.6961380925816E-02 1.6961679514098E-02 1.0697489145780E-07 + 434 4.3300000000000E+00 1.6736221097902E-02 1.6736514888009E-02 1.0183241841034E-07 + 435 4.3400000000000E+00 1.6514132998911E-02 1.6514422065450E-02 9.6937951342357E-08 + 436 4.3500000000000E+00 1.6295074824361E-02 1.6295359240798E-02 9.2279488750742E-08 + 437 4.3600000000000E+00 1.6079005304590E-02 1.6079285143269E-02 8.7845612017753E-08 + 438 4.3700000000000E+00 1.5865883699241E-02 1.5866159031398E-02 8.3625457011854E-08 + 439 4.3800000000000E+00 1.5655669791763E-02 1.5655940687546E-02 7.9608687003378E-08 + 440 4.3900000000000E+00 1.5448323883923E-02 1.5448590412407E-02 7.5785467027218E-08 + 441 4.4000000000000E+00 1.5243806790339E-02 1.5244069019540E-02 7.2146439393492E-08 + 442 4.4100000000000E+00 1.5042079833028E-02 1.5042337829921E-02 6.8682700431664E-08 + 443 4.4200000000000E+00 1.4843104835972E-02 1.4843358666508E-02 6.5385778426718E-08 + 444 4.4300000000000E+00 1.4646844119713E-02 1.4647093848831E-02 6.2247612525937E-08 + 445 4.4400000000000E+00 1.4453260495959E-02 1.4453506187603E-02 5.9260532774727E-08 + 446 4.4500000000000E+00 1.4262317262220E-02 1.4262558979355E-02 5.6417241088931E-08 + 447 4.4600000000000E+00 1.4073978196470E-02 1.4074216001093E-02 5.3710793124164E-08 + 448 4.4700000000000E+00 1.3888207551825E-02 1.3888441504986E-02 5.1134581117242E-08 + 449 4.4800000000000E+00 1.3704970051262E-02 1.3705200213073E-02 4.8682317473380E-08 + 450 4.4900000000000E+00 1.3524230882353E-02 1.3524457312002E-02 4.6348019198285E-08 + 451 4.5000000000000E+00 1.3345955692032E-02 1.3346178447801E-02 4.4125993119257E-08 + 452 4.5100000000000E+00 1.3170110581395E-02 1.3170329720671E-02 4.2010821752583E-08 + 453 4.5200000000000E+00 1.2996662100525E-02 1.2996877679813E-02 3.9997349931294E-08 + 454 4.5300000000000E+00 1.2825577243351E-02 1.2825789318289E-02 3.8080672057941E-08 + 455 4.5400000000000E+00 1.2656823442537E-02 1.2657032067909E-02 3.6256119953256E-08 + 456 4.5500000000000E+00 1.2490368564408E-02 1.2490573794154E-02 3.4519251359877E-08 + 457 4.5600000000000E+00 1.2326180903902E-02 1.2326382791135E-02 3.2865838945726E-08 + 458 4.5700000000000E+00 1.2164229179565E-02 1.2164427776581E-02 3.1291859862154E-08 + 459 4.5800000000000E+00 1.2004482528570E-02 1.2004677886863E-02 2.9793485848712E-08 + 460 4.5900000000000E+00 1.1846910501785E-02 1.1847102672055E-02 2.8367073753424E-08 + 461 4.6000000000000E+00 1.1691483058861E-02 1.1691672091029E-02 2.7009156564168E-08 + 462 4.6100000000000E+00 1.1538170563369E-02 1.1538356506588E-02 2.5716434872933E-08 + 463 4.6200000000000E+00 1.1386943777966E-02 1.1387126680635E-02 2.4485768721184E-08 + 464 4.6300000000000E+00 1.1237773859606E-02 1.1237953769375E-02 2.3314169887507E-08 + 465 4.6400000000000E+00 1.1090632354774E-02 1.1090809318564E-02 2.2198794524292E-08 + 466 4.6500000000000E+00 1.0945491194779E-02 1.0945665258787E-02 2.1136936143917E-08 + 467 4.6600000000000E+00 1.0802322691066E-02 1.0802493900777E-02 2.0126018985197E-08 + 468 4.6700000000000E+00 1.0661099530575E-02 1.0661267930776E-02 1.9163591660408E-08 + 469 4.6800000000000E+00 1.0521794771143E-02 1.0521960405929E-02 1.8247321124523E-08 + 470 4.6900000000000E+00 1.0384381836935E-02 1.0384544749724E-02 1.7374986965060E-08 + 471 4.7000000000000E+00 1.0248834513925E-02 1.0248994747465E-02 1.6544475922868E-08 + 472 4.7100000000000E+00 1.0115126945408E-02 1.0115284541788E-02 1.5753776709684E-08 + 473 4.7200000000000E+00 9.9832336275551E-03 9.9833886282167E-03 1.5000975082421E-08 + 474 4.7300000000000E+00 9.8531294050138E-03 9.8532818507595E-03 1.4284249127287E-08 + 475 4.7400000000000E+00 9.7247894665385E-03 9.7249393975420E-03 1.3601864801107E-08 + 476 4.7500000000000E+00 9.5981893406686E-03 9.5983367964843E-03 1.2952171682416E-08 + 477 4.7600000000000E+00 9.4733048914450E-03 9.4734499110177E-03 1.2333598912782E-08 + 478 4.7700000000000E+00 9.3501123141665E-03 9.3502549358403E-03 1.1744651360148E-08 + 479 4.7800000000000E+00 9.2285881311871E-03 9.2287283927150E-03 1.1183905953384E-08 + 480 4.7900000000000E+00 9.1087091877545E-03 9.1088471263071E-03 1.0650008189175E-08 + 481 4.8000000000000E+00 8.9904526478881E-03 8.9905883000627E-03 1.0141668830040E-08 + 482 4.8100000000000E+00 8.8737959902985E-03 8.8739293921280E-03 9.6576607420696E-09 + 483 4.8200000000000E+00 8.7587170043479E-03 8.7588481913089E-03 9.1968158884170E-09 + 484 4.8300000000000E+00 8.6451937860494E-03 8.6453227930714E-03 8.7580224869678E-09 + 485 4.8400000000000E+00 8.5332047341093E-03 8.5333315955826E-03 8.3402222821827E-09 + 486 4.8500000000000E+00 8.4227285460084E-03 8.4228532957924E-03 7.9424079571709E-09 + 487 4.8600000000000E+00 8.3137442141235E-03 8.3138668855551E-03 7.5636206865945E-09 + 488 4.8700000000000E+00 8.2062310218907E-03 8.2063516477920E-03 7.2029477828437E-09 + 489 4.8800000000000E+00 8.1001685400079E-03 8.1002871526943E-03 6.8595204693905E-09 + 490 4.8900000000000E+00 7.9955366226778E-03 7.9956532539656E-03 6.5325117711170E-09 + 491 4.9000000000000E+00 7.8923154038909E-03 7.8924300851051E-03 6.2211344860346E-09 + 492 4.9100000000000E+00 7.7904852937490E-03 7.7905980557306E-03 5.9246392680726E-09 + 493 4.9200000000000E+00 7.6900269748276E-03 7.6901378479412E-03 5.6423128080337E-09 + 494 4.9300000000000E+00 7.5909213985785E-03 7.5910304127197E-03 5.3734760861991E-09 + 495 4.9400000000000E+00 7.4931497817727E-03 7.4932569663749E-03 5.1174827210075E-09 + 496 4.9500000000000E+00 7.3966936029807E-03 7.3967989870226E-03 4.8737174007053E-09 + 497 4.9600000000000E+00 7.3015345990940E-03 7.3016382111064E-03 4.6415943777578E-09 + 498 4.9700000000000E+00 7.2076547618846E-03 7.2077566299571E-03 4.4205560462899E-09 + 499 4.9800000000000E+00 7.1150363346029E-03 7.1151364863910E-03 4.2100715899752E-09 + 500 4.9900000000000E+00 7.0236618086157E-03 7.0237602713471E-03 4.0096356846050E-09 + 501 5.0000000000000E+00 6.9335139200808E-03 6.9336107205624E-03 3.8187672723682E-09 + 502 5.0100000000000E+00 6.8445756466609E-03 6.8446708112848E-03 3.6370083962886E-09 + 503 5.0200000000000E+00 6.7568302042755E-03 6.7569237590257E-03 3.4639230819851E-09 + 504 5.0300000000000E+00 6.6702610438898E-03 6.6703530143482E-03 3.2990962813462E-09 + 505 5.0400000000000E+00 6.5848518483417E-03 6.5849422596944E-03 3.1421328679150E-09 + 506 5.0500000000000E+00 6.5005865292058E-03 6.5006754062491E-03 2.9926566729146E-09 + 507 5.0600000000000E+00 6.4174492236945E-03 6.4175365908411E-03 2.8503095747153E-09 + 508 5.0700000000000E+00 6.3354242915959E-03 6.3355101728804E-03 2.7147506330886E-09 + 509 5.0800000000000E+00 6.2544963122477E-03 6.2545807313329E-03 2.5856552580510E-09 + 510 5.0900000000000E+00 6.1746500815486E-03 6.1747330617307E-03 2.4627144248262E-09 + 511 5.1000000000000E+00 6.0958706090039E-03 6.0959521732185E-03 2.3456339279195E-09 + 512 5.1100000000000E+00 6.0181431148083E-03 6.0182232856357E-03 2.2341336643295E-09 + 513 5.1200000000000E+00 5.9414530269637E-03 5.9415318266345E-03 2.1279469565471E-09 + 514 5.1300000000000E+00 5.8657859784314E-03 5.8658634288316E-03 2.0268199100107E-09 + 515 5.1400000000000E+00 5.7911278043203E-03 5.7912039269971E-03 1.9305107948163E-09 + 516 5.1500000000000E+00 5.7174645391092E-03 5.7175393552758E-03 1.8387894617352E-09 + 517 5.1600000000000E+00 5.6447824139033E-03 5.6448559444439E-03 1.7514367888587E-09 + 518 5.1700000000000E+00 5.5730678537248E-03 5.5731401192001E-03 1.6682441481565E-09 + 519 5.1800000000000E+00 5.5023074748374E-03 5.5023784954892E-03 1.5890129015959E-09 + 520 5.1900000000000E+00 5.4324880821039E-03 5.4325578778602E-03 1.5135539247193E-09 + 521 5.2000000000000E+00 5.3635966663775E-03 5.3636652568573E-03 1.4416871462704E-09 + 522 5.2100000000000E+00 5.2956204019255E-03 5.2956878064433E-03 1.3732411135135E-09 + 523 5.2200000000000E+00 5.2285466438854E-03 5.2286128814561E-03 1.3080525817365E-09 + 524 5.2300000000000E+00 5.1623629257539E-03 5.1624280150975E-03 1.2459661172082E-09 + 525 5.2400000000000E+00 5.0970569569074E-03 5.0971209164533E-03 1.1868337222327E-09 + 526 5.2500000000000E+00 5.0326166201542E-03 5.0326794680458E-03 1.1305144808689E-09 + 527 5.2600000000000E+00 4.9690299693182E-03 4.9690917234170E-03 1.0768742171456E-09 + 528 5.2700000000000E+00 4.9062852268533E-03 4.9063459047439E-03 1.0257851712887E-09 + 529 5.2800000000000E+00 4.8443707814895E-03 4.8444304004829E-03 9.7712569389667E-10 + 530 5.2900000000000E+00 4.7832751859079E-03 4.7833337630466E-03 9.3077995186646E-10 + 531 5.3000000000000E+00 4.7229871544475E-03 4.7230447065090E-03 8.8663764871702E-10 + 532 5.3100000000000E+00 4.6634955608404E-03 4.6635521043416E-03 8.4459376048630E-10 + 533 5.3200000000000E+00 4.6047894359780E-03 4.6048449871791E-03 8.0454828283977E-10 + 534 5.3300000000000E+00 4.5468579657048E-03 4.5469125406132E-03 7.6640598940972E-10 + 535 5.3400000000000E+00 4.4896904886428E-03 4.4897441030171E-03 7.3007620362263E-10 + 536 5.3500000000000E+00 4.4332764940432E-03 4.4333291633968E-03 6.9547258133608E-10 + 537 5.3600000000000E+00 4.3776056196671E-03 4.3776573592722E-03 6.6251290197057E-10 + 538 5.3700000000000E+00 4.3226676496943E-03 4.3227184745855E-03 6.3111887129222E-10 + 539 5.3800000000000E+00 4.2684525126594E-03 4.2685024376374E-03 6.0121593467332E-10 + 540 5.3900000000000E+00 4.2149502794157E-03 4.2149993190508E-03 5.7273309650870E-10 + 541 5.4000000000000E+00 4.1621511611262E-03 4.1621993297618E-03 5.4560274979932E-10 + 542 5.4100000000000E+00 4.1100455072810E-03 4.1100928190373E-03 5.1976051554434E-10 + 543 5.4200000000000E+00 4.0586238037420E-03 4.0586702725193E-03 4.9514508674843E-10 + 544 5.4300000000000E+00 4.0078766708134E-03 4.0079223102952E-03 4.7169808140747E-10 + 545 5.4400000000000E+00 3.9577948613377E-03 3.9578396849946E-03 4.4936390359209E-10 + 546 5.4500000000000E+00 3.9083692588186E-03 3.9084132799111E-03 4.2808960952056E-10 + 547 5.4600000000000E+00 3.8595908755678E-03 3.8596341071498E-03 4.0782478032772E-10 + 548 5.4700000000000E+00 3.8114508508783E-03 3.8114933058001E-03 3.8852140189581E-10 + 549 5.4800000000000E+00 3.7639404492211E-03 3.7639821401326E-03 3.7013374997475E-10 + 550 5.4900000000000E+00 3.7170510584677E-03 3.7170919978214E-03 3.5261828003564E-10 + 551 5.5000000000000E+00 3.6707741881358E-03 3.6708143881900E-03 3.3593352325109E-10 + 552 5.5100000000000E+00 3.6251014676595E-03 3.6251409404810E-03 3.2003998802131E-10 + 553 5.5200000000000E+00 3.5800246446831E-03 3.5800634021505E-03 3.0490006457342E-10 + 554 5.5300000000000E+00 3.5355355833778E-03 3.5355736371842E-03 2.9047793502766E-10 + 555 5.5400000000000E+00 3.4916262627824E-03 3.4916636244382E-03 2.7673948870456E-10 + 556 5.5500000000000E+00 3.4482887751661E-03 3.4483254560017E-03 2.6365223975717E-10 + 557 5.5600000000000E+00 3.4055153244135E-03 3.4055513355824E-03 2.5118524951819E-10 + 558 5.5700000000000E+00 3.3632982244332E-03 3.3633335769146E-03 2.3930905310721E-10 + 559 5.5800000000000E+00 3.3216298975873E-03 3.3216646021886E-03 2.2799558890822E-10 + 560 5.5900000000000E+00 3.2805028731426E-03 3.2805369405022E-03 2.1721813124013E-10 + 561 5.6000000000000E+00 3.2399097857441E-03 3.2399432263338E-03 2.0695122674642E-10 + 562 5.6100000000000E+00 3.1998433739090E-03 3.1998761980368E-03 1.9717063407801E-10 + 563 5.6200000000000E+00 3.1602964785415E-03 3.1603286963542E-03 1.8785326548442E-10 + 564 5.6300000000000E+00 3.1212620414692E-03 3.1212936629545E-03 1.7897713174891E-10 + 565 5.6400000000000E+00 3.0827331039990E-03 3.0827641389881E-03 1.7052129041056E-10 + 566 5.6500000000000E+00 3.0447028054936E-03 3.0447332636637E-03 1.6246579526681E-10 + 567 5.6600000000000E+00 3.0071643819674E-03 3.0071942728442E-03 1.5479164883686E-10 + 568 5.6700000000000E+00 2.9701111647034E-03 2.9701404976629E-03 1.4748075740872E-10 + 569 5.6800000000000E+00 2.9335365788875E-03 2.9335653631589E-03 1.4051588791498E-10 + 570 5.6900000000000E+00 2.8974341422637E-03 2.8974623869312E-03 1.3388062664581E-10 + 571 5.7000000000000E+00 2.8617974638073E-03 2.8618251778127E-03 1.2755934022296E-10 + 572 5.7100000000000E+00 2.8266202424172E-03 2.8266474345618E-03 1.2153713881407E-10 + 573 5.7200000000000E+00 2.7918962656263E-03 2.7919229445732E-03 1.1579984023548E-10 + 574 5.7300000000000E+00 2.7576194083303E-03 2.7576455826064E-03 1.1033393625068E-10 + 575 5.7400000000000E+00 2.7237836315344E-03 2.7238093095326E-03 1.0512656078912E-10 + 576 5.7500000000000E+00 2.6903829811177E-03 2.6904081710991E-03 1.0016545914080E-10 + 577 5.7600000000000E+00 2.6574115866154E-03 2.6574362967109E-03 9.5438958740964E-11 + 578 5.7700000000000E+00 2.6248636600173E-03 2.6248878982301E-03 9.0935941532172E-11 + 579 5.7800000000000E+00 2.5927334945851E-03 2.5927572687923E-03 8.6645817745647E-11 + 580 5.7900000000000E+00 2.5610154636845E-03 2.5610387816391E-03 8.2558500465857E-11 + 581 5.8000000000000E+00 2.5297040196351E-03 2.5297268889683E-03 7.8664381683060E-11 + 582 5.8100000000000E+00 2.4987936925770E-03 2.4988161207993E-03 7.4954309800923E-11 + 583 5.8200000000000E+00 2.4682790893520E-03 2.4683010838557E-03 7.1419567665503E-11 + 584 5.8300000000000E+00 2.4381548924024E-03 2.4381764604634E-03 6.8051851865615E-11 + 585 5.8400000000000E+00 2.4084158586847E-03 2.4084370074637E-03 6.4843253132151E-11 + 586 5.8500000000000E+00 2.3790568185987E-03 2.3790775551438E-03 6.1786237683452E-11 + 587 5.8600000000000E+00 2.3500726749326E-03 2.3500930061804E-03 5.8873629174466E-11 + 588 5.8700000000000E+00 2.3214584018222E-03 2.3214783345997E-03 5.6098591682435E-11 + 589 5.8800000000000E+00 2.2932090437262E-03 2.2932285847525E-03 5.3454613760515E-11 + 590 5.8900000000000E+00 2.2653197144149E-03 2.2653388703030E-03 5.0935492801091E-11 + 591 5.9000000000000E+00 2.2377855959746E-03 2.2378043732327E-03 4.8535320344618E-11 + 592 5.9100000000000E+00 2.2106019378254E-03 2.2106203428590E-03 4.6248468155153E-11 + 593 5.9200000000000E+00 2.1837640557537E-03 2.1837820948666E-03 4.4069574981227E-11 + 594 5.9300000000000E+00 2.1572673309583E-03 2.1572850103546E-03 4.1993533718173E-11 + 595 5.9400000000000E+00 2.1311072091099E-03 2.1311245348954E-03 4.0015479323932E-11 + 596 5.9500000000000E+00 2.1052791994252E-03 2.1052961776089E-03 3.8130777489284E-11 + 597 5.9600000000000E+00 2.0797788737534E-03 2.0797955102490E-03 3.6335013540777E-11 + 598 5.9700000000000E+00 2.0546018656759E-03 2.0546181663032E-03 3.4623981991853E-11 + 599 5.9800000000000E+00 2.0297438696194E-03 2.0297598401058E-03 3.2993676630505E-11 + 600 5.9900000000000E+00 2.0052006399817E-03 2.0052162859638E-03 3.1440281154550E-11 + +# +#ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) +#scalar-relativistic version 4.0.1 06/04/2019 +# +#While it is not required under the terms of the GNU GPL, it is +#suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) +#in any publication utilizing these pseudopotentials. +# +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Al 13.00 3 2 4 psp8 +# +# n l f + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 1.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 2 +# +# l, rc, ep, ncon, nbas, qcut + 0 1.92000 -0.28491 4 8 5.00000 + 1 1.94000 -0.09967 4 8 6.50000 + 2 1.94000 0.05000 4 8 7.20000 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.82255 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 2.80000 + 1 2 2.80000 + 2 2 1.50000 +# +# MODEL CORE CHARGE +# icmod, fcfact, rcfact + 3 5.00000 1.30000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -12.00 12.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.0000 0.0100 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + +# *********************************************************************************************** # +# Copyright (c) 2022 Material Physics & Mechanics Group, Georgia Tech # +# Distributed under GNU General Public License 3 (GPL) (https://www.gnu.org/licenses/) # +# Mostafa Faghih Shojaei, John E. Pask, Andrew J. Medford, and Phanish Suryanarayana. # +# "Soft and transferable pseudopotentials from multi-objective optimization." # +# Computer Physics Communications 283 (2023): 108594. (https://doi.org/10.1016/j.cpc.2022.108594) # +# Acknowledgment: U.S. Department of Energy (DOE), Office of Science (SC): DE-SC0019410 # +# *********************************************************************************************** # +# Ecut (1e-3 Ha/atom accuracy): 9 Ha # +# Ecut (1e-4 Ha/atom accuracy): 14 Ha # +# Mesh size (1e-3 Ha/atom accuracy, 12th order FD): 0.51 Bohr # +# Mesh size (1e-4 Ha/atom accuracy, 12th order FD): 0.41 Bohr # +# These are estimates. Actual spacing should always be determined by refining the mesh # +# (or equivalently increasing Ecut) until desired error is achieved. # +# *********************************************************************************************** # + + diff --git a/tests/outputs/Al_socket_volchange.sparc/single-points/sp_image01/SPARC.inpt b/tests/outputs/Al_socket_volchange.sparc/single-points/sp_image01/SPARC.inpt new file mode 100644 index 00000000..4de84d92 --- /dev/null +++ b/tests/outputs/Al_socket_volchange.sparc/single-points/sp_image01/SPARC.inpt @@ -0,0 +1,20 @@ +# Input File Generated By SPARC ASE Calculator + +LATVEC: +7.72992471773595 0.00000000000000 0.00000000000000 +0.00000000000000 7.72992471773595 0.00000000000000 +0.00000000000000 0.00000000000000 7.72992471773595 +LATVEC_SCALE: 1.00000000000000 1.00000000000000 1.00000000000000 +BC: P P P +EXCHANGE_CORRELATION: GGA_PBE +FD_GRID: 15 15 15 +KPOINT_GRID: 1 1 1 +PRECOND_KERKER_THRESH: 0.00000000000000 +ELEC_TEMP_TYPE: Fermi-Dirac +ELEC_TEMP: 300.00000000000000 +MIXING_PARAMETER: 1.00000000000000 +TOL_SCF: 0.00100000000000 +RELAX_FLAG: 0 +CALC_STRESS: 1 +PRINT_ATOMS: 1 +PRINT_FORCES: 1 diff --git a/tests/outputs/Al_socket_volchange.sparc/single-points/sp_image01/SPARC.ion b/tests/outputs/Al_socket_volchange.sparc/single-points/sp_image01/SPARC.ion new file mode 100644 index 00000000..2fa430ed --- /dev/null +++ b/tests/outputs/Al_socket_volchange.sparc/single-points/sp_image01/SPARC.ion @@ -0,0 +1,15 @@ +# Ion File Generated by SPARC ASE Calculator +# +# ASE-SORT: +# 0 1 2 3 +# END ASE-SORT + +ATOM_TYPE: Al +N_TYPE_ATOM: 4 +PSEUDO_POT: 13_Al_3_1.9_1.9_pbe_n_v1.0.psp8 +COORD: +0.31002635498075 -0.11676125982981 -0.10080809587731 +-0.20478930058667 4.03013608293795 3.42568530055092 +4.19798121279424 -0.14528572934667 3.92585490688121 +3.81736694579949 4.14402369917815 -0.39320327388543 + diff --git a/tests/outputs/Al_socket_volchange.sparc/single-points/sp_image01/SPARC.out b/tests/outputs/Al_socket_volchange.sparc/single-points/sp_image01/SPARC.out new file mode 100644 index 00000000..0981084c --- /dev/null +++ b/tests/outputs/Al_socket_volchange.sparc/single-points/sp_image01/SPARC.out @@ -0,0 +1,134 @@ +*************************************************************************** +* SPARC (version Oct 31, 2023) * +* Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * +* Distributed under GNU General Public License 3 (GPL) * +* Start time: Thu Jan 18 08:03:27 2024 * +*************************************************************************** + Input parameters +*************************************************************************** +LATVEC_SCALE: 1 1 1 +LATVEC: +7.729924717735950 0.000000000000000 0.000000000000000 +0.000000000000000 7.729924717735950 0.000000000000000 +0.000000000000000 0.000000000000000 7.729924717735950 +FD_GRID: 15 15 15 +FD_ORDER: 12 +BC: P P P +KPOINT_GRID: 1 1 1 +KPOINT_SHIFT: 0 0 0 +SPIN_TYP: 0 +ELEC_TEMP_TYPE: Fermi-Dirac +SMEARING: 0.000950043469 +EXCHANGE_CORRELATION: GGA_PBE +NSTATES: 12 +CHEB_DEGREE: 17 +CHEFSI_BOUND_FLAG: 0 +CALC_STRESS: 1 +MAXIT_SCF: 100 +MINIT_SCF: 2 +MAXIT_POISSON: 3000 +TOL_SCF: 1.00E-03 +POISSON_SOLVER: AAR +TOL_POISSON: 1.00E-05 +TOL_LANCZOS: 1.00E-02 +TOL_PSEUDOCHARGE: 1.00E-06 +MIXING_VARIABLE: density +MIXING_PRECOND: kerker +TOL_PRECOND: 2.66E-04 +PRECOND_KERKER_KTF: 1 +PRECOND_KERKER_THRESH: 0 +MIXING_PARAMETER: 1 +MIXING_HISTORY: 7 +PULAY_FREQUENCY: 1 +PULAY_RESTART: 0 +REFERENCE_CUTOFF: 0.5 +RHO_TRIGGER: 4 +NUM_CHEFSI: 1 +FIX_RAND: 0 +VERBOSITY: 1 +PRINT_FORCES: 1 +PRINT_ATOMS: 1 +PRINT_EIGEN: 0 +PRINT_DENSITY: 0 +PRINT_ENERGY_DENSITY: 0 +OUTPUT_FILE: SPARC +*************************************************************************** + Cell +*************************************************************************** +Lattice vectors (Bohr): +7.729924717735950 0.000000000000000 0.000000000000000 +0.000000000000000 7.729924717735950 0.000000000000000 +0.000000000000000 0.000000000000000 7.729924717735950 +Volume: 4.6187642213E+02 (Bohr^3) +Density: 2.3366889676E-01 (amu/Bohr^3), 2.6184639958E+00 (g/cc) +*************************************************************************** + Parallelization +*************************************************************************** +NP_SPIN_PARAL: 1 +NP_KPOINT_PARAL: 1 +NP_BAND_PARAL: 2 +NP_DOMAIN_PARAL: 1 1 1 +NP_DOMAIN_PHI_PARAL: 1 1 2 +EIG_SERIAL_MAXNS: 1500 +*************************************************************************** + Initialization +*************************************************************************** +Number of processors : 2 +Mesh spacing : 0.515328 (Bohr) +Number of symmetry adapted k-points: 1 +Output printed to : SPARC.out +Total number of atom types : 1 +Total number of atoms : 4 +Total number of electrons : 12 +Atom type 1 (valence electrons) : Al 3 +Pseudopotential : 13_Al_3_1.9_1.9_pbe_n_v1.0.psp8 +Atomic mass : 26.9815385 +Pseudocharge radii of atom type 1 : 7.21 7.21 7.21 (x, y, z dir) +Number of atoms of type 1 : 4 +Estimated total memory usage : 3.01 MB +Estimated memory per processor : 1.50 MB +=================================================================== + Self Consistent Field (SCF#1) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.2623630099E+00 1.704E-01 0.019 +2 -2.2628749425E+00 2.103E-01 0.007 +3 -2.2614515885E+00 1.131E-01 0.007 +4 -2.2612206962E+00 9.719E-02 0.006 +5 -2.2609937363E+00 4.687E-02 0.006 +6 -2.2609525471E+00 1.610E-02 0.006 +7 -2.2609562192E+00 1.977E-02 0.006 +8 -2.2609477131E+00 2.768E-03 0.006 +9 -2.2609461486E+00 5.654E-04 0.006 +Total number of SCF: 9 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.2609461486E+00 (Ha/atom) +Total free energy : -9.0437845945E+00 (Ha) +Band structure energy : 4.6705173304E-01 (Ha) +Exchange correlation energy : -4.3409340657E+00 (Ha) +Self and correction energy : -1.2498725960E+01 (Ha) +-Entropy*kb*T : -3.5207108341E-03 (Ha) +Fermi level : 1.2062129640E-01 (Ha) +RMS force : 1.4899969649E-02 (Ha/Bohr) +Maximum force : 1.7570293084E-02 (Ha/Bohr) +Time for force calculation : 0.014 (sec) +Pressure : 1.0410619511E+01 (GPa) +Maximum stress : 2.2951430546E+01 (GPa) +Time for stress calculation : 0.026 (sec) +*************************************************************************** + Timing info +*************************************************************************** +Total walltime : 0.184 sec +___________________________________________________________________________ + +*************************************************************************** +* Material Physics & Mechanics Group, Georgia Tech * +* PI: Phanish Suryanarayana * +* List of contributors: See the documentation * +* Citation: See README.md or the documentation for details * +* Acknowledgements: U.S. DOE SC (DE-SC0019410), U.S. DOE NNSA (ASC) * +* {Preliminary developments: U.S. NSF (1333500,1663244,1553212)} * +*************************************************************************** + diff --git a/tests/outputs/Al_socket_volchange.sparc/single-points/sp_image01/SPARC.static b/tests/outputs/Al_socket_volchange.sparc/single-points/sp_image01/SPARC.static new file mode 100644 index 00000000..e0b8fb3c --- /dev/null +++ b/tests/outputs/Al_socket_volchange.sparc/single-points/sp_image01/SPARC.static @@ -0,0 +1,18 @@ +*************************************************************************** + Atom positions +*************************************************************************** +Fractional coordinates of Al: + 0.0401072929 0.9848949034 0.9869587222 + 0.9735069476 0.5213680896 0.4431718840 + 0.5430817720 0.9812047679 0.5078775085 + 0.4938427068 0.5361014305 0.9491323282 +Total free energy (Ha): -9.043784594535243E+00 +Atomic forces (Ha/Bohr): + -4.6545659010E-03 1.0910500836E-02 -2.1484091463E-03 + 7.9034706129E-03 -1.0332272794E-02 4.6320681206E-03 + -5.5312544787E-03 1.4037844226E-02 -9.0032967529E-03 + 2.2823497668E-03 -1.4616072269E-02 6.5196377787E-03 +Stress (GPa): + -7.3370513709E+00 1.8635028645E+00 -7.2876683300E-01 + 1.8635028645E+00 -2.2951430546E+01 1.6496611617E+00 + -7.2876683300E-01 1.6496611617E+00 -9.4337661633E-01 diff --git a/tests/outputs/Al_socket_volchange.sparc/single-points/sp_image01/sparc.log b/tests/outputs/Al_socket_volchange.sparc/single-points/sp_image01/sparc.log new file mode 100644 index 00000000..c751ed96 --- /dev/null +++ b/tests/outputs/Al_socket_volchange.sparc/single-points/sp_image01/sparc.log @@ -0,0 +1,1250 @@ + +******************************************************************************** +SPARC program started by SPARC-X-API at 2024-01-18T08:03:27.771827 +command: mpirun -n 2 --oversubscribe ../../../../lib/sparc -name SPARC + + +Creating SPARC_INPUT_MPI datatype took 0.014 ms +Initializing ... +Checking input arguments parsed by command line. + +Checking inputs parsed by commandline took 0.402 ms + +Set default values took 0.002 ms +Reading input file SPARC.inpt + +Reading input file took 3.609 ms +Reading ion file SPARC.ion +Number of atom types : 1. +Total number of atoms: 4. + +Time for finding element is 0.001 ms +Element type for atom_type Al is Al +Default atomic mass for Al is 26.981538 +pseudo_dir # 1 = 13_Al_3_1.9_1.9_pbe_n_v1.0.psp8 + +Reading ion file took 3.230 ms +Reading pseudopotential (PSP) file. +Reading pseudopotential: 13_Al_3_1.9_1.9_pbe_n_v1.0.psp8 +Input element type: Al +pspcod = 8, pspxc = 11 + +fchrg = 5.00000000 > 0.0 (icmod != 0) +This pseudopotential contains non-linear core correction. + +fchrg = 5.000000, READING MODEL CORE CHARGE! + +l = 0, r_core read 1.92652, change to rmax where |UdV| < 1E-8, 1.94000. +l = 1, r_core read 1.94971, change to rmax where |UdV| < 1E-8, 1.96000. +l = 2, r_core read 1.94971, change to rmax where |UdV| < 1E-8, 1.96000. + +Reading pseudopotential file took 4.883 ms + +Freeing SPARC_INPUT_MPI datatype took 0.001 ms +Broadcasting Atom info. using MPI_Pack & MPI_Unpack in SPARC took 0.038 ms +XC GGA_PBE decomposition: +ixc: 2 3 0 0, with option 1 1 +isgradient 1, usefock: 0 +spin_typ: 0, SOC_flag: 0, Nspin: 1, Nspinor: 1, Nspinor_eig 1, occfac 2.00 +Nspdentd: 1, Nspdend: 1, Nspden: 1, Nmag: 0 + +Checking existence of (0) out file(s) took 0.669 ms + + +CELL_TYP: 0 + + +Range: + 7.729925 7.729925 7.729925 + +COORD AFTER MAPPING: + 0.310026 7.613163 7.629117 + 7.525135 4.030136 3.425685 + 4.197981 7.584639 3.925855 + 3.817367 4.144024 7.336721 + +Max eigenvalue of -0.5*Lap is 39.1119288444614, time taken: 0.027 ms +h_eff = 0.52, npl = 17 +[k1_red,k2_red,k3_red] = 0.0000 0.0000 0.0000 +After symmetry reduction, Nkpts_sym = 1 +k1[ 0]: 0.0000, k2[ 0]: 0.0000, k3[ 0]: 0.0000, kptwt[ 0]: 1.000 + +rank = 0, Copying data from SPARC_Input into SPARC & set up subcomm took 1.303 ms +Set up communicators. + +--set up spincomm took 0.026 ms + +--set up kptcomm took 0.005 ms + + kpt_topo #0, kptcomm topology dims = {1, 1, 2}, nodes/proc = {15.00,15.00,7.50} + +--set up bandcomm took 0.005 ms +rank = 0, dmcomm dims = {1, 1, 1} +gridsizes = [15, 15, 15], Nstates = 12, dmcomm dims = [1, 1, 1] + +--set up dmcomm took 0.004 ms + +--set up blacscomm took 0.085 ms +rank = 0, size_blacscomm = 2, ScaLAPACK topology Dims = (2, 1) +nproc = 2, size_blacscomm = 2 = dims[0] * dims[1] = (2, 1) +rank = 0, my blacs rank = 0, BLCYC size (3375, 6), actual size (3375, 6) +rank = 0, mb = nb = 12, mbQ = nbQ = 64 +rank = 0, nr_Hp = 12, nc_Hp = 12 +======================================================================== +Poisson domain decomposition:np total = 2, {Nx, Ny, Nz} = {15, 15, 15} +nproc used = 2 = {1, 1, 2}, nodes/proc = {15.00, 15.00, 7.50} + + +--set up dmcomm_phi took 0.022 ms +======Set_D2D_Target: find receivers in each process (c_ndgrid) in send_comm took 0.000 ms +======Set_D2D_Target: Gather and Scatter receivers in send_comm took 0.003 ms + +----------------------------------------------- +Parallelization summary +Total number of processors: 2 +----------------------------------------------- +== Psi domain == +Total number of processors used for Psi domain: 2 +npspin : 1 +# of spin per spincomm : 1 +npkpt : 1 +# of k-points per kptcomm : 1 +npband : 2 +# of bands per bandcomm : 6 +npdomain: 1 +Embeded Cartesian topology dims: (1,1,1) +# of FD-grid points per processor: 3375 = (15,15,15) +----------------------------------------------- +== Phi domain == +Total number of processors used for Phi domain: 2 +Embeded Cartesian topology dims: (1,1,2) +# of FD-grid points per processor: 1800 = (15,15,8) +----------------------------------------------- + +Calculate_SplineDerivRadFun took 0.185 ms +Rbmax_x = 15.153283, Rbmax_y = 15.153283, Rbmax_z = 15.153283 +rlen_ex = 74088, nxp = 42, nyp = 42, nzp = 42 +time spent on qsort: 0.253 ms. +time spent on vectorized spline interp: 0.309 ms. +Z = 3,rb_x = 8.556642,rb_y = 8.556642,rb_z = 8.556642,error = 1.848E-09,Bint = -3.0000000018475 +Z = 3,rb_x = 5.258321,rb_y = 5.258321,rb_z = 5.258321,error = 7.847E-06,Bint = -3.0000078470018 +Z = 3,rb_x = 6.907481,rb_y = 6.907481,rb_z = 6.907481,error = 6.987E-07,Bint = -2.9999993012793 +Z = 3,rb_x = 6.082901,rb_y = 6.082901,rb_z = 6.082901,error = 1.592E-05,Bint = -2.9999840779606 +Z = 3,rb_x = 6.495191,rb_y = 6.495191,rb_z = 6.495191,error = 3.899E-06,Bint = -3.0000038986284 +dx = 0.515328, dy = 0.515328, dz = 0.515328, Ncube_x = 14, Ncube_y = 14, Ncube_z = 14 +ityp = 0, converged in 5 iters, err_cur = 6.99E-07, TOL = 1.00E-06, rb = {6.907481, 6.907481, 6.907481}, after proj to grid rb = {7.214596, 7.214596, 7.214596} +time for finding rb using bisection: 0.304 ms. + +Calculating rb for all atom types took 1.207 ms +---------------------- +Estimated memory usage +Total: 3.01 MB +orbitals : 2.01 MB +global sized vectors : 738.28 kB +subspace matrices : 3.38 kB +others : 279.83 kB +---------------------------------------------- +Estimated memory usage per processor: 1.50 MB +SocketSCFCOUNT is 0 +Start ground-state calculation. + +Computing nearest neighbor distance (4.860 Bohr) takes 0.001 ms + +WARNING: REFERENCE_CUFOFF (0.500000 Bohr) < MESH_SPACING (dx 0.515328 Bohr, dy 0.515328 Bohr, dz 0.515328 Bohr) in SCF#1 +Calculating electron density ... +Finding atoms that influence the local process domain ... + +Finding influencing atoms took 0.003 ms +Calculating pseudocharge density ... +the global sum of int_b = -12.0000003885659, sum_int_rho = 11.6704605687268 +PosCharge = 12.000000388566, NegCharge = -11.670460568727, scal_fac = 1.028237087808 +After scaling, int_rho = 12.0000003885659, PosCharge + NegCharge - NetCharge = 1.421e-14 +--Calculate Vref took 0.374 ms +--Calculate rho_guess took 1.967 ms + + integral of b = -12.0000003885659, + int{b} + Nelectron + NetCharge = -3.886e-07, + Esc = -12.4987259599321, + MPI_Allreduce took 0.008 ms + +Calculating b & b_ref took 4.929 ms +Finding atoms that has nonlocal influence on the local process domain ... +rank = 0, time for nonlocal influencing atoms: 0.018 ms + +Finding nonlocal influencing atoms in psi-domain took 0.021 ms +Calculate nonlocal projectors ... +rank = 0, Time for spherical harmonics: 0.020 ms + +Calculating nonlocal projectors in psi-domain took 0.059 ms +Finding atoms that has nonlocal influence on the local process domain ... +rank = 0, time for nonlocal influencing atoms: 0.008 ms + +Finding nonlocal influencing atoms in kptcomm_topo took 0.010 ms +Calculate nonlocal projectors ... +rank = 0, Time for spherical harmonics: 0.010 ms + +Calculating nonlocal projectors in kptcomm_topo took 0.053 ms +Initializing Kohn-Sham orbitals ... +Finished setting random orbitals. Time taken: 0.258 ms +Initializing electron density ... +Start SCF calculation ... +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000038856588, int_rho = 12.00000038856587, int_b + int_rho = -1.421e-14, checking this took 0.003 ms +2-norm of RHS = 35.1828866868926, which took 0.006 ms + +iter_count = 60, r_2norm = 3.064e-04, tol*||rhs|| = 3.518e-04 + +Anderson update took 0.644 ms, out of which F'*F took 0.182 ms; b-Ax took 1.236 ms, out of which Lap took 1.205 ms +Solving Poisson took 2.324 ms +rank = 0, XC calculation took 0.207 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.017 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.009 ms +rank = 0, Veff calculation and Bcast (non-blocking) took 0.097 ms +------------- +SCF iter 1 +------------- + +Time for setting up initial guess for Lanczos: 0.080 ms + +Start Lanczos algorithm ... +Wait for veff to be bcasted took 0.000 ms +rank = 0, One H*x took 0.073 ms + Lanczos iter 13, eigmin = -0.222715589, eigmax = 38.849894407, err_eigmin = 2.969e-04, err_eigmax = 7.728e-03, taking 0.639 ms. +rank = 0, Lanczos took 0.648 ms, eigmin = -0.222715588926, eigmax = 39.238393351125 + + Chebfilt 1, in Chebyshev filtering, lambda_cutoff = 19.457839, lowerbound = -0.322716, upperbound = 39.238393 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 2.823 ms +rank = 0, Distribute orbital to block cyclic format took 0.112 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.181 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.318 ms +rank = 0, finding HY took 0.286 ms +rank = 0, distributing HY into block cyclic form took 0.085 ms +rank = 0, finding Y'*HY took 0.026 ms +Rank 0, Project_Hamiltonian used 0.740 ms +Total time for projection: 0.741 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.221 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.050 ms +rank = 0, Solve_Generalized_EigenProblem used 0.280 ms + first calculated eigval = 0.458135248521108 + last calculated eigval = 1.530276265537853 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = 0.45813524852111 +lambda[ 2] = 0.72423334643710 +lambda[ 3] = 0.74798132381716 +lambda[ 4] = 0.81645013667505 +lambda[ 5] = 0.92985190808068 +lambda[ 6] = 0.96640665876895 +lambda[ 7] = 1.05325882891408 +lambda[ 8] = 1.17490319522980 +lambda[ 9] = 1.26498690088034 +lambda[ 10] = 1.39517201619562 +lambda[ 11] = 1.48256753897800 +lambda[ 12] = 1.53027626553785 +==subpsace eigenproblem: bcast eigvals took 0.001 ms +Total time for solving subspace eigenvalue problem: 0.283 ms +rank = 0, subspace rotation using ScaLAPACK took 0.038 ms +rank = 0, Distributing orbital back into band + domain format took 0.031 ms +rank = 0, Subspace_Rotation used 0.089 ms + +Total time for subspace rotation: 0.090 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.042 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 1.038576904521 calculate fermi energy took 0.050 ms + + Chebfilt 2, in Chebyshev filtering, lambda_cutoff = 1.630276, lowerbound = -0.322716, upperbound = 39.238393 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 2.832 ms +rank = 0, Distribute orbital to block cyclic format took 0.028 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.024 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.077 ms +rank = 0, finding HY took 0.199 ms +rank = 0, distributing HY into block cyclic form took 0.124 ms +rank = 0, finding Y'*HY took 0.025 ms +Rank 0, Project_Hamiltonian used 0.561 ms +Total time for projection: 0.562 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.023 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.062 ms +rank = 0, Solve_Generalized_EigenProblem used 0.097 ms + first calculated eigval = -0.164501787546098 + last calculated eigval = 0.547695610766845 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.16450178754610 +lambda[ 2] = 0.08625770673612 +lambda[ 3] = 0.08687855350543 +lambda[ 4] = 0.13565766027304 +lambda[ 5] = 0.19386580419609 +lambda[ 6] = 0.25858570060580 +lambda[ 7] = 0.29810361954340 +lambda[ 8] = 0.38594045846151 +lambda[ 9] = 0.40721851898107 +lambda[ 10] = 0.44714917510745 +lambda[ 11] = 0.50164541371392 +lambda[ 12] = 0.54769561076685 +==subpsace eigenproblem: bcast eigvals took 0.001 ms +Total time for solving subspace eigenvalue problem: 0.100 ms +rank = 0, subspace rotation using ScaLAPACK took 0.021 ms +rank = 0, Distributing orbital back into band + domain format took 0.035 ms +rank = 0, Subspace_Rotation used 0.068 ms + +Total time for subspace rotation: 0.069 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.283421716831 calculate fermi energy took 0.005 ms + + Chebfilt 3, in Chebyshev filtering, lambda_cutoff = 0.647696, lowerbound = -0.322716, upperbound = 39.238393 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 2.877 ms +rank = 0, Distribute orbital to block cyclic format took 0.030 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.023 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.061 ms +rank = 0, finding HY took 0.152 ms +rank = 0, distributing HY into block cyclic form took 0.026 ms +rank = 0, finding Y'*HY took 0.022 ms +Rank 0, Project_Hamiltonian used 0.277 ms +Total time for projection: 0.278 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.019 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.102 ms +rank = 0, Solve_Generalized_EigenProblem used 0.135 ms + first calculated eigval = -0.223275166898961 + last calculated eigval = 0.413085419027155 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22327516689896 +lambda[ 2] = 0.06809096088964 +lambda[ 3] = 0.07209288966866 +lambda[ 4] = 0.08333483862215 +lambda[ 5] = 0.12122875633901 +lambda[ 6] = 0.12732208567308 +lambda[ 7] = 0.14771897210284 +lambda[ 8] = 0.35619035778269 +lambda[ 9] = 0.37197450490646 +lambda[ 10] = 0.38257817657686 +lambda[ 11] = 0.39727942252072 +lambda[ 12] = 0.41308541902715 +==subpsace eigenproblem: bcast eigvals took 0.001 ms +Total time for solving subspace eigenvalue problem: 0.137 ms +rank = 0, subspace rotation using ScaLAPACK took 0.022 ms +rank = 0, Distributing orbital back into band + domain format took 0.062 ms +rank = 0, Subspace_Rotation used 0.100 ms + +Total time for subspace rotation: 0.101 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.137525541625 calculate fermi energy took 0.005 ms + + Chebfilt 4, in Chebyshev filtering, lambda_cutoff = 0.513085, lowerbound = -0.322716, upperbound = 39.238393 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 2.933 ms +rank = 0, Distribute orbital to block cyclic format took 0.037 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.025 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.071 ms +rank = 0, finding HY took 0.152 ms +rank = 0, distributing HY into block cyclic form took 0.032 ms +rank = 0, finding Y'*HY took 0.025 ms +Rank 0, Project_Hamiltonian used 0.471 ms +Total time for projection: 0.472 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.016 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.033 ms +rank = 0, Solve_Generalized_EigenProblem used 0.051 ms + first calculated eigval = -0.223691885232117 + last calculated eigval = 0.393913243632604 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22369188523212 +lambda[ 2] = 0.06705747938655 +lambda[ 3] = 0.06745307812471 +lambda[ 4] = 0.07748307828904 +lambda[ 5] = 0.11951819737960 +lambda[ 6] = 0.12248183148060 +lambda[ 7] = 0.12353440536699 +lambda[ 8] = 0.35102955288384 +lambda[ 9] = 0.36566622931211 +lambda[ 10] = 0.37479460818775 +lambda[ 11] = 0.37897779015037 +lambda[ 12] = 0.39391324363260 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.053 ms +rank = 0, subspace rotation using ScaLAPACK took 0.022 ms +rank = 0, Distributing orbital back into band + domain format took 0.032 ms +rank = 0, Subspace_Rotation used 0.061 ms + +Total time for subspace rotation: 0.062 ms +collect_all_lambda took: 0.000 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.123056420255 calculate fermi energy took 0.011 ms +rank = 0, --- Calculate rho: sum over local bands took 0.005 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.009 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.002 ms +rank = 0, Calculating density and magnetization took 15.444 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.006 ms +rank = 0, Transfering density and magnetization took 0.006 ms +Etot = -9.049452039573 +Eband = 0.461536501283 +E1 = 2.933678517587 +E2 = -0.103169427749 +E3 = -4.332413102415 +Exc = -4.378818839596 +Esc = -12.498725959932 +Entropy = -0.002704789079 +dE = 0.000e+00, dEband = 1.154e-01 +rank = 0, Calculating/Estimating energy took 0.027 ms, Etot = -9.049452040, dEtot = 2.262e+00, dEband = 1.154e-01 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.8041183547986, which took 0.003 ms + +iter_count = 30, r_2norm = 2.096e-04, tol*||rhs|| = 2.135e-04 + +Anderson update took 0.231 ms, out of which F'*F took 0.140 ms; b-Ax took 0.922 ms, out of which Lap took 0.876 ms +rank = 0, Mixing (+ precond) took 1.460 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000038856588, int_rho = 12.00000038856587, int_b + int_rho = -1.243e-14, checking this took 0.002 ms +2-norm of RHS = 36.4613684448965, which took 0.003 ms + +iter_count = 42, r_2norm = 1.771e-04, tol*||rhs|| = 3.646e-04 + +Anderson update took 0.370 ms, out of which F'*F took 0.128 ms; b-Ax took 0.872 ms, out of which Lap took 0.850 ms +Solving Poisson took 1.413 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.009 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.004 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.026 ms + +This SCF took 18.763 ms, scf error = 1.704e-01 +------------- +SCF iter 2 +------------- + + Chebfilt 5, in Chebyshev filtering, lambda_cutoff = 0.493913, lowerbound = -0.223692, upperbound = 39.238393 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 3.076 ms +rank = 0, Distribute orbital to block cyclic format took 0.044 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.026 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.086 ms +rank = 0, finding HY took 0.176 ms +rank = 0, distributing HY into block cyclic form took 0.041 ms +rank = 0, finding Y'*HY took 0.024 ms +Rank 0, Project_Hamiltonian used 0.370 ms +Total time for projection: 0.371 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.044 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.040 ms +rank = 0, Solve_Generalized_EigenProblem used 0.093 ms + first calculated eigval = -0.222025863981844 + last calculated eigval = 0.390060458572459 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22202586398184 +lambda[ 2] = 0.07036584449040 +lambda[ 3] = 0.07144672954002 +lambda[ 4] = 0.07622458830136 +lambda[ 5] = 0.11648519604674 +lambda[ 6] = 0.12019160232916 +lambda[ 7] = 0.12519664321557 +lambda[ 8] = 0.35115154650110 +lambda[ 9] = 0.36005924262638 +lambda[ 10] = 0.37247442346913 +lambda[ 11] = 0.37908602630644 +lambda[ 12] = 0.39006045857246 +==subpsace eigenproblem: bcast eigvals took 0.001 ms +Total time for solving subspace eigenvalue problem: 0.095 ms +rank = 0, subspace rotation using ScaLAPACK took 0.020 ms +rank = 0, Distributing orbital back into band + domain format took 0.045 ms +rank = 0, Subspace_Rotation used 0.078 ms + +Total time for subspace rotation: 0.079 ms +collect_all_lambda took: 0.000 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.122705013701 calculate fermi energy took 0.005 ms +rank = 0, --- Calculate rho: sum over local bands took 0.005 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.011 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.002 ms +rank = 0, Calculating density and magnetization took 3.679 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.005 ms +rank = 0, Transfering density and magnetization took 0.010 ms +Etot = -9.051499769888 +Eband = 0.466064491610 +E1 = 3.032219722623 +E2 = 0.015253763918 +E3 = -4.319075014344 +Exc = -4.353924843842 +Esc = -12.498725959932 +Entropy = -0.000954430774 +dE = 0.000e+00, dEband = 1.132e-03 +rank = 0, Calculating/Estimating energy took 0.035 ms, Etot = -9.051499770, dEtot = 5.119e-04, dEband = 1.132e-03 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.5109951970176, which took 0.003 ms + +iter_count = 36, r_2norm = 4.505e-05, tol*||rhs|| = 1.357e-04 + +Anderson update took 0.219 ms, out of which F'*F took 0.115 ms; b-Ax took 0.787 ms, out of which Lap took 0.769 ms +rank = 0, Mixing (+ precond) took 1.254 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000038856588, int_rho = 12.00000038856587, int_b + int_rho = -1.421e-14, checking this took 0.002 ms +2-norm of RHS = 36.5970482212494, which took 0.003 ms + +iter_count = 42, r_2norm = 7.064e-05, tol*||rhs|| = 3.660e-04 + +Anderson update took 0.254 ms, out of which F'*F took 0.199 ms; b-Ax took 1.055 ms, out of which Lap took 1.033 ms +Solving Poisson took 1.512 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.006 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.004 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.029 ms + +This SCF took 6.809 ms, scf error = 2.103e-01 +------------- +SCF iter 3 +------------- + + Chebfilt 6, in Chebyshev filtering, lambda_cutoff = 0.490060, lowerbound = -0.222026, upperbound = 39.238393 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 3.134 ms +rank = 0, Distribute orbital to block cyclic format took 0.043 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.026 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.097 ms +rank = 0, finding HY took 0.155 ms +rank = 0, distributing HY into block cyclic form took 0.091 ms +rank = 0, finding Y'*HY took 0.025 ms +Rank 0, Project_Hamiltonian used 0.391 ms +Total time for projection: 0.392 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.025 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.045 ms +rank = 0, Solve_Generalized_EigenProblem used 0.087 ms + first calculated eigval = -0.222290079322207 + last calculated eigval = 0.390717797845189 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22229007932221 +lambda[ 2] = 0.07014631267795 +lambda[ 3] = 0.07077432472970 +lambda[ 4] = 0.07613493864938 +lambda[ 5] = 0.11783648383762 +lambda[ 6] = 0.12102681676682 +lambda[ 7] = 0.12226346172790 +lambda[ 8] = 0.34997678021349 +lambda[ 9] = 0.35625637634660 +lambda[ 10] = 0.37143379985895 +lambda[ 11] = 0.37700255426329 +lambda[ 12] = 0.39071779784519 +==subpsace eigenproblem: bcast eigvals took 0.001 ms +Total time for solving subspace eigenvalue problem: 0.090 ms +rank = 0, subspace rotation using ScaLAPACK took 0.021 ms +rank = 0, Distributing orbital back into band + domain format took 0.029 ms +rank = 0, Subspace_Rotation used 0.057 ms + +Total time for subspace rotation: 0.058 ms +collect_all_lambda took: 0.000 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.121681353800 calculate fermi energy took 0.015 ms +rank = 0, --- Calculate rho: sum over local bands took 0.005 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.066 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.002 ms +rank = 0, Calculating density and magnetization took 3.809 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.007 ms +rank = 0, Transfering density and magnetization took 0.008 ms +Etot = -9.045806353960 +Eband = 0.468236434181 +E1 = 3.046992205410 +E2 = 0.025904003570 +E3 = -4.314842054652 +Exc = -4.348639561335 +Esc = -12.498725959932 +Entropy = -0.002607523365 +dE = 0.000e+00, dEband = 5.430e-04 +rank = 0, Calculating/Estimating energy took 0.026 ms, Etot = -9.045806354, dEtot = 1.423e-03, dEband = 5.430e-04 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.2121680532411, which took 0.003 ms + +iter_count = 36, r_2norm = 2.434e-05, tol*||rhs|| = 5.634e-05 + +Anderson update took 0.273 ms, out of which F'*F took 0.123 ms; b-Ax took 0.935 ms, out of which Lap took 0.915 ms +rank = 0, Mixing (+ precond) took 1.455 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000038856588, int_rho = 12.00000038856586, int_b + int_rho = -1.776e-14, checking this took 0.002 ms +2-norm of RHS = 36.7689413989724, which took 0.003 ms + +iter_count = 36, r_2norm = 2.413e-04, tol*||rhs|| = 3.677e-04 + +Anderson update took 0.212 ms, out of which F'*F took 0.113 ms; b-Ax took 0.729 ms, out of which Lap took 0.694 ms +Solving Poisson took 1.087 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.007 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.005 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.064 ms + +This SCF took 6.700 ms, scf error = 1.131e-01 +------------- +SCF iter 4 +------------- + + Chebfilt 7, in Chebyshev filtering, lambda_cutoff = 0.490718, lowerbound = -0.222290, upperbound = 39.238393 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 2.814 ms +rank = 0, Distribute orbital to block cyclic format took 0.046 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.027 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.098 ms +rank = 0, finding HY took 0.190 ms +rank = 0, distributing HY into block cyclic form took 0.043 ms +rank = 0, finding Y'*HY took 0.024 ms +Rank 0, Project_Hamiltonian used 0.380 ms +Total time for projection: 0.381 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.080 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.045 ms +rank = 0, Solve_Generalized_EigenProblem used 0.164 ms + first calculated eigval = -0.222505474500029 + last calculated eigval = 0.387929008314590 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22250547450003 +lambda[ 2] = 0.06995509519587 +lambda[ 3] = 0.07055001403487 +lambda[ 4] = 0.07613183623777 +lambda[ 5] = 0.11837496458351 +lambda[ 6] = 0.12039548554974 +lambda[ 7] = 0.12160063238934 +lambda[ 8] = 0.34918437200722 +lambda[ 9] = 0.35480947489627 +lambda[ 10] = 0.37031278614051 +lambda[ 11] = 0.37721240578045 +lambda[ 12] = 0.38792900831459 +==subpsace eigenproblem: bcast eigvals took 0.001 ms +Total time for solving subspace eigenvalue problem: 0.168 ms +rank = 0, subspace rotation using ScaLAPACK took 0.023 ms +rank = 0, Distributing orbital back into band + domain format took 0.031 ms +rank = 0, Subspace_Rotation used 0.061 ms + +Total time for subspace rotation: 0.062 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.121109789950 calculate fermi energy took 0.005 ms +rank = 0, --- Calculate rho: sum over local bands took 0.108 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.013 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.005 ms +rank = 0, Calculating density and magnetization took 3.648 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.008 ms +rank = 0, Transfering density and magnetization took 0.014 ms +Etot = -9.044882784992 +Eband = 0.466919524153 +E1 = 3.063069572313 +E2 = 0.041335656895 +E3 = -4.312261013423 +Exc = -4.344228874330 +Esc = -12.498725959932 +Entropy = -0.002842403723 +dE = 0.000e+00, dEband = 3.292e-04 +rank = 0, Calculating/Estimating energy took 0.061 ms, Etot = -9.044882785, dEtot = 2.309e-04, dEband = 3.292e-04 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.1025021977266, which took 0.003 ms + +iter_count = 36, r_2norm = 9.699e-06, tol*||rhs|| = 2.722e-05 + +Anderson update took 0.218 ms, out of which F'*F took 0.113 ms; b-Ax took 0.735 ms, out of which Lap took 0.716 ms +rank = 0, Mixing (+ precond) took 1.239 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000038856588, int_rho = 12.00000038856587, int_b + int_rho = -1.243e-14, checking this took 0.002 ms +2-norm of RHS = 36.8433564823309, which took 0.003 ms + +iter_count = 36, r_2norm = 1.349e-04, tol*||rhs|| = 3.684e-04 + +Anderson update took 0.201 ms, out of which F'*F took 0.136 ms; b-Ax took 0.736 ms, out of which Lap took 0.718 ms +Solving Poisson took 1.101 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.007 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.004 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.022 ms + +This SCF took 6.495 ms, scf error = 9.719e-02 +------------- +SCF iter 5 +------------- + + Chebfilt 8, in Chebyshev filtering, lambda_cutoff = 0.487929, lowerbound = -0.222505, upperbound = 39.238393 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 2.814 ms +rank = 0, Distribute orbital to block cyclic format took 0.038 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.025 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.077 ms +rank = 0, finding HY took 0.267 ms +rank = 0, distributing HY into block cyclic form took 0.041 ms +rank = 0, finding Y'*HY took 0.041 ms +Rank 0, Project_Hamiltonian used 0.446 ms +Total time for projection: 0.447 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.022 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.039 ms +rank = 0, Solve_Generalized_EigenProblem used 0.075 ms + first calculated eigval = -0.222592516952234 + last calculated eigval = 0.387807426553286 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22259251695223 +lambda[ 2] = 0.06994153009005 +lambda[ 3] = 0.07036088157869 +lambda[ 4] = 0.07604941193538 +lambda[ 5] = 0.11917040670238 +lambda[ 6] = 0.12005421220847 +lambda[ 7] = 0.12091167978187 +lambda[ 8] = 0.34887219979197 +lambda[ 9] = 0.35356382140107 +lambda[ 10] = 0.36940345694835 +lambda[ 11] = 0.37661791373983 +lambda[ 12] = 0.38780742655329 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.077 ms +rank = 0, subspace rotation using ScaLAPACK took 0.023 ms +rank = 0, Distributing orbital back into band + domain format took 0.052 ms +rank = 0, Subspace_Rotation used 0.086 ms + +Total time for subspace rotation: 0.087 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.120792127381 calculate fermi energy took 0.010 ms +rank = 0, --- Calculate rho: sum over local bands took 0.005 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.009 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.002 ms +rank = 0, Calculating density and magnetization took 3.523 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.005 ms +rank = 0, Transfering density and magnetization took 0.011 ms +Etot = -9.043974945377 +Eband = 0.467042908294 +E1 = 3.070180262664 +E2 = 0.047982123047 +E3 = -4.311065204667 +Exc = -4.342243271670 +Esc = -12.498725959932 +Entropy = -0.003311966353 +dE = 0.000e+00, dEband = 3.085e-05 +rank = 0, Calculating/Estimating energy took 0.025 ms, Etot = -9.043974945, dEtot = 2.270e-04, dEband = 3.085e-05 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0481276814108, which took 0.003 ms + +iter_count = 36, r_2norm = 4.392e-06, tol*||rhs|| = 1.278e-05 + +Anderson update took 0.237 ms, out of which F'*F took 0.113 ms; b-Ax took 0.751 ms, out of which Lap took 0.733 ms +rank = 0, Mixing (+ precond) took 1.267 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000038856588, int_rho = 12.00000038856587, int_b + int_rho = -1.421e-14, checking this took 0.002 ms +2-norm of RHS = 36.8861037223490, which took 0.003 ms + +iter_count = 36, r_2norm = 5.982e-05, tol*||rhs|| = 3.689e-04 + +Anderson update took 0.201 ms, out of which F'*F took 0.116 ms; b-Ax took 0.750 ms, out of which Lap took 0.732 ms +Solving Poisson took 1.144 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.006 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.004 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.019 ms + +This SCF took 6.279 ms, scf error = 4.687e-02 +------------- +SCF iter 6 +------------- + + Chebfilt 9, in Chebyshev filtering, lambda_cutoff = 0.487807, lowerbound = -0.222593, upperbound = 39.238393 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 2.851 ms +rank = 0, Distribute orbital to block cyclic format took 0.041 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.024 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.073 ms +rank = 0, finding HY took 0.188 ms +rank = 0, distributing HY into block cyclic form took 0.035 ms +rank = 0, finding Y'*HY took 0.053 ms +Rank 0, Project_Hamiltonian used 0.371 ms +Total time for projection: 0.372 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.023 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.035 ms +rank = 0, Solve_Generalized_EigenProblem used 0.089 ms + first calculated eigval = -0.222636083467374 + last calculated eigval = 0.387027797540943 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22263608346737 +lambda[ 2] = 0.06991106674094 +lambda[ 3] = 0.07044234415130 +lambda[ 4] = 0.07605095302799 +lambda[ 5] = 0.11934319905309 +lambda[ 6] = 0.12007642114931 +lambda[ 7] = 0.12044676443581 +lambda[ 8] = 0.34911305293988 +lambda[ 9] = 0.35263324442892 +lambda[ 10] = 0.36881442006538 +lambda[ 11] = 0.37655150429314 +lambda[ 12] = 0.38702779754094 +==subpsace eigenproblem: bcast eigvals took 0.001 ms +Total time for solving subspace eigenvalue problem: 0.093 ms +rank = 0, subspace rotation using ScaLAPACK took 0.022 ms +rank = 0, Distributing orbital back into band + domain format took 0.031 ms +rank = 0, Subspace_Rotation used 0.063 ms + +Total time for subspace rotation: 0.064 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.120652897676 calculate fermi energy took 0.005 ms +rank = 0, --- Calculate rho: sum over local bands took 0.032 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.011 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.005 ms +rank = 0, Calculating density and magnetization took 3.479 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.007 ms +rank = 0, Transfering density and magnetization took 0.007 ms +Etot = -9.043810188507 +Eband = 0.467081317626 +E1 = 3.073777989509 +E2 = 0.051841080046 +E3 = -4.310809082209 +Exc = -4.341418094298 +Esc = -12.498725959932 +Entropy = -0.003493443576 +dE = 0.000e+00, dEband = 9.602e-06 +rank = 0, Calculating/Estimating energy took 0.024 ms, Etot = -9.043810189, dEtot = 4.119e-05, dEband = 9.602e-06 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0317589037390, which took 0.003 ms + +iter_count = 36, r_2norm = 2.577e-06, tol*||rhs|| = 8.434e-06 + +Anderson update took 0.200 ms, out of which F'*F took 0.117 ms; b-Ax took 0.758 ms, out of which Lap took 0.739 ms +rank = 0, Mixing (+ precond) took 1.257 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000038856588, int_rho = 12.00000038856586, int_b + int_rho = -1.776e-14, checking this took 0.002 ms +2-norm of RHS = 36.9010174313604, which took 0.003 ms + +iter_count = 30, r_2norm = 1.672e-04, tol*||rhs|| = 3.690e-04 + +Anderson update took 0.168 ms, out of which F'*F took 0.100 ms; b-Ax took 0.645 ms, out of which Lap took 0.629 ms +Solving Poisson took 1.001 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.006 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.003 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.023 ms + +This SCF took 6.047 ms, scf error = 1.610e-02 +------------- +SCF iter 7 +------------- + + Chebfilt 10, in Chebyshev filtering, lambda_cutoff = 0.487028, lowerbound = -0.222636, upperbound = 39.238393 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 2.847 ms +rank = 0, Distribute orbital to block cyclic format took 0.050 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.024 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.087 ms +rank = 0, finding HY took 0.186 ms +rank = 0, distributing HY into block cyclic form took 0.030 ms +rank = 0, finding Y'*HY took 0.023 ms +Rank 0, Project_Hamiltonian used 0.359 ms +Total time for projection: 0.360 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.019 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.037 ms +rank = 0, Solve_Generalized_EigenProblem used 0.065 ms + first calculated eigval = -0.222641500671232 + last calculated eigval = 0.386272076006596 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22264150067123 +lambda[ 2] = 0.06996165346301 +lambda[ 3] = 0.07043641359263 +lambda[ 4] = 0.07604394443137 +lambda[ 5] = 0.11941023019383 +lambda[ 6] = 0.12000794445568 +lambda[ 7] = 0.12037188135673 +lambda[ 8] = 0.34902493182304 +lambda[ 9] = 0.35224662061731 +lambda[ 10] = 0.36835109349772 +lambda[ 11] = 0.37652707927883 +lambda[ 12] = 0.38627207600660 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.066 ms +rank = 0, subspace rotation using ScaLAPACK took 0.020 ms +rank = 0, Distributing orbital back into band + domain format took 0.028 ms +rank = 0, Subspace_Rotation used 0.076 ms + +Total time for subspace rotation: 0.077 ms +collect_all_lambda took: 0.000 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.120617109807 calculate fermi energy took 0.005 ms +rank = 0, --- Calculate rho: sum over local bands took 0.005 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.008 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.005 ms +rank = 0, Calculating density and magnetization took 3.406 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.005 ms +rank = 0, Transfering density and magnetization took 0.006 ms +Etot = -9.043824876833 +Eband = 0.467110102215 +E1 = 3.074915934151 +E2 = 0.053211393199 +E3 = -4.310771041084 +Exc = -4.341159824818 +Esc = -12.498725959932 +Entropy = -0.003524776335 +dE = 0.000e+00, dEband = 7.196e-06 +rank = 0, Calculating/Estimating energy took 0.027 ms, Etot = -9.043824877, dEtot = 3.672e-06, dEband = 7.196e-06 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0151863651297, which took 0.003 ms + +iter_count = 36, r_2norm = 1.198e-06, tol*||rhs|| = 4.033e-06 + +Anderson update took 0.232 ms, out of which F'*F took 0.130 ms; b-Ax took 0.769 ms, out of which Lap took 0.751 ms +rank = 0, Mixing (+ precond) took 1.250 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000038856588, int_rho = 12.00000038856587, int_b + int_rho = -1.243e-14, checking this took 0.002 ms +2-norm of RHS = 36.9099158493863, which took 0.003 ms + +iter_count = 24, r_2norm = 2.930e-04, tol*||rhs|| = 3.691e-04 + +Anderson update took 0.138 ms, out of which F'*F took 0.082 ms; b-Ax took 0.552 ms, out of which Lap took 0.538 ms +Solving Poisson took 0.809 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.005 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.003 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.025 ms + +This SCF took 5.938 ms, scf error = 1.977e-02 +------------- +SCF iter 8 +------------- + + Chebfilt 11, in Chebyshev filtering, lambda_cutoff = 0.486272, lowerbound = -0.222642, upperbound = 39.238393 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 2.973 ms +rank = 0, Distribute orbital to block cyclic format took 0.036 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.025 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.064 ms +rank = 0, finding HY took 0.177 ms +rank = 0, distributing HY into block cyclic form took 0.035 ms +rank = 0, finding Y'*HY took 0.024 ms +Rank 0, Project_Hamiltonian used 0.335 ms +Total time for projection: 0.336 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.042 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.036 ms +rank = 0, Solve_Generalized_EigenProblem used 0.089 ms + first calculated eigval = -0.222646456643404 + last calculated eigval = 0.385917804442430 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22264645664340 +lambda[ 2] = 0.06995792066115 +lambda[ 3] = 0.07044574626188 +lambda[ 4] = 0.07602855648238 +lambda[ 5] = 0.11937416028548 +lambda[ 6] = 0.12004758737876 +lambda[ 7] = 0.12033855981017 +lambda[ 8] = 0.34896949265292 +lambda[ 9] = 0.35196848437780 +lambda[ 10] = 0.36795221671101 +lambda[ 11] = 0.37640636500890 +lambda[ 12] = 0.38591780444243 +==subpsace eigenproblem: bcast eigvals took 0.001 ms +Total time for solving subspace eigenvalue problem: 0.091 ms +rank = 0, subspace rotation using ScaLAPACK took 0.040 ms +rank = 0, Distributing orbital back into band + domain format took 0.031 ms +rank = 0, Subspace_Rotation used 0.082 ms + +Total time for subspace rotation: 0.083 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.120608905048 calculate fermi energy took 0.005 ms +rank = 0, --- Calculate rho: sum over local bands took 0.005 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.008 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.005 ms +rank = 0, Calculating density and magnetization took 3.559 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.006 ms +rank = 0, Transfering density and magnetization took 0.016 ms +Etot = -9.043790852217 +Eband = 0.467035693940 +E1 = 3.075663124854 +E2 = 0.053976898127 +E3 = -4.310668373061 +Exc = -4.340932489244 +Esc = -12.498725959932 +Entropy = -0.003522696770 +dE = 0.000e+00, dEband = 1.860e-05 +rank = 0, Calculating/Estimating energy took 0.077 ms, Etot = -9.043790852, dEtot = 8.506e-06, dEband = 1.860e-05 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0044284840626, which took 0.003 ms + +iter_count = 36, r_2norm = 5.331e-07, tol*||rhs|| = 1.176e-06 + +Anderson update took 0.217 ms, out of which F'*F took 0.113 ms; b-Ax took 0.742 ms, out of which Lap took 0.722 ms +rank = 0, Mixing (+ precond) took 1.232 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000038856588, int_rho = 12.00000038856587, int_b + int_rho = -1.243e-14, checking this took 0.002 ms +2-norm of RHS = 36.9092048181398, which took 0.003 ms + +iter_count = 24, r_2norm = 1.093e-04, tol*||rhs|| = 3.691e-04 + +Anderson update took 0.136 ms, out of which F'*F took 0.081 ms; b-Ax took 0.565 ms, out of which Lap took 0.552 ms +Solving Poisson took 0.815 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.005 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.003 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.030 ms + +This SCF took 5.981 ms, scf error = 2.768e-03 +------------- +SCF iter 9 +------------- + + Chebfilt 12, in Chebyshev filtering, lambda_cutoff = 0.485918, lowerbound = -0.222646, upperbound = 39.238393 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 2.916 ms +rank = 0, Distribute orbital to block cyclic format took 0.040 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.025 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.074 ms +rank = 0, finding HY took 0.194 ms +rank = 0, distributing HY into block cyclic form took 0.033 ms +rank = 0, finding Y'*HY took 0.050 ms +Rank 0, Project_Hamiltonian used 0.371 ms +Total time for projection: 0.372 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.022 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.040 ms +rank = 0, Solve_Generalized_EigenProblem used 0.095 ms + first calculated eigval = -0.222641739621922 + last calculated eigval = 0.385475370356813 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22264173962192 +lambda[ 2] = 0.06994864907094 +lambda[ 3] = 0.07043681732849 +lambda[ 4] = 0.07602930777445 +lambda[ 5] = 0.11937507198755 +lambda[ 6] = 0.12007420826539 +lambda[ 7] = 0.12034545757134 +lambda[ 8] = 0.34895406393200 +lambda[ 9] = 0.35174523445563 +lambda[ 10] = 0.36764080317278 +lambda[ 11] = 0.37638679280170 +lambda[ 12] = 0.38547537035681 +==subpsace eigenproblem: bcast eigvals took 0.001 ms +Total time for solving subspace eigenvalue problem: 0.099 ms +rank = 0, subspace rotation using ScaLAPACK took 0.022 ms +rank = 0, Distributing orbital back into band + domain format took 0.031 ms +rank = 0, Subspace_Rotation used 0.082 ms + +Total time for subspace rotation: 0.083 ms +collect_all_lambda took: 0.000 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.120621296399 calculate fermi energy took 0.004 ms +rank = 0, --- Calculate rho: sum over local bands took 0.005 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.007 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.005 ms +rank = 0, Calculating density and magnetization took 3.539 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.005 ms +rank = 0, Transfering density and magnetization took 0.006 ms +Etot = -9.043784594535 +Eband = 0.467051733038 +E1 = 3.075597135536 +E2 = 0.053913102238 +E3 = -4.310660375585 +Exc = -4.340934065689 +Esc = -12.498725959932 +Entropy = -0.003520710834 +dE = 0.000e+00, dEband = 4.010e-06 +rank = 0, Calculating/Estimating energy took 0.024 ms, Etot = -9.043784595, dEtot = 1.564e-06, dEband = 4.010e-06 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0005343587030, which took 0.003 ms + +iter_count = 36, r_2norm = 1.225e-07, tol*||rhs|| = 1.419e-07 + +Anderson update took 0.201 ms, out of which F'*F took 0.150 ms; b-Ax took 0.853 ms, out of which Lap took 0.830 ms +rank = 0, Mixing (+ precond) took 1.320 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000038856588, int_rho = 12.00000038856587, int_b + int_rho = -1.421e-14, checking this took 0.003 ms +2-norm of RHS = 36.9094048437297, which took 0.003 ms + +iter_count = 12, r_2norm = 1.768e-04, tol*||rhs|| = 3.691e-04 + +Anderson update took 0.073 ms, out of which F'*F took 0.045 ms; b-Ax took 0.330 ms, out of which Lap took 0.323 ms +Solving Poisson took 0.479 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.036 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.003 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.053 ms + +This SCF took 5.679 ms, scf error = 5.654e-04 +The last 12 occupations of kpoints #1 are (Nelectron = 12): +lambda[ 1] = -0.22264173962192, occ[ 1] = 2.00000000000000 +lambda[ 2] = 0.06994864907094, occ[ 2] = 2.00000000000000 +lambda[ 3] = 0.07043681732849, occ[ 3] = 2.00000000000000 +lambda[ 4] = 0.07602930777445, occ[ 4] = 2.00000000000000 +lambda[ 5] = 0.11937507198755, occ[ 5] = 1.57561341502458 +lambda[ 6] = 0.12007420826539, occ[ 6] = 1.28022658369478 +lambda[ 7] = 0.12034545757134, occ[ 7] = 1.14416038986664 +lambda[ 8] = 0.34895406393200, occ[ 8] = 0.00000000000000 +lambda[ 9] = 0.35174523445563, occ[ 9] = 0.00000000000000 +lambda[ 10] = 0.36764080317278, occ[ 10] = 0.00000000000000 +lambda[ 11] = 0.37638679280170, occ[ 11] = 0.00000000000000 +lambda[ 12] = 0.38547537035681, occ[ 12] = 0.00000000000000 + +k = [0.000, 0.000, 0.000] +Occupation of state 11 (90%) = 0.000000000000000. +Occupation of state 12 (100%) = 0.000000000000000. +Start calculating local components of forces ... +time for sorting and interpolate pseudopotential: 0.261 ms, time for Allreduce/Reduce: 0.001 ms +Time for calculating local force components: 3.379 ms +Start Calculating nonlocal forces +force_nloc = + -0.01538872282540 0.02105036184606 -0.00984674061040 + 0.02935349568287 -0.02122363438519 0.01725304783736 + -0.02441842393458 0.02626017025740 -0.02718645862792 + 0.01229498964788 -0.02726989036466 0.01864009805900 +force_loc = + 0.00915394853449 -0.00694667927239 0.00694352557071 + -0.01777596179387 0.00827826746295 -0.01042842699938 + 0.01567530593008 -0.00844280706936 0.01514083524109 + -0.00887620464960 0.00887952165463 -0.01018190349281 +Time for calculating nonlocal force components: 0.188 ms +forces_xc: + 0.00154921407792 -0.00320422688816 0.00075624343394 + -0.00370505758814 0.00260204897839 -0.00219111517682 + 0.00318086921373 -0.00379056411188 0.00304376417445 + -0.00116742954347 0.00376325129094 -0.00193711924696 +Time for calculating XC forces components: 10.639 ms + Cartesian force = + -0.00465456590098 0.01091050083583 -0.00214840914632 + 0.00790347061289 -0.01033227279354 0.00463206812059 + -0.00553125447874 0.01403784422648 -0.00900329675294 + 0.00228234976683 -0.01461607226877 0.00651963777866 +Start calculating exchange-correlation components of stress ... +Start calculating NLCC exchange-correlation components of stress ... +time for sorting and interpolate pseudopotential: 0.651 ms, time for Allreduce/Reduce: 0.002 ms +NLCC XC contribution to stress (GPa): + 76.986495541486477 -0.160110315083829 -0.129484177512552 + -0.160110315083829 76.971686911543458 -0.149912012708853 + -0.129484177512552 -0.149912012708853 77.111034247954834 + +XC contribution to stress (GPa): + 75.420378553969414 -0.150706654857275 -0.107631698479714 + -0.150706654857275 75.416512657518908 -0.140852666021586 + -0.107631698479714 -0.140852666021586 75.531509011731927 +Time for calculating exchange-correlation stress components: 10.993 ms +Start calculating local components of stress ... +time for sorting and interpolate pseudopotential: 0.651 ms, time for Allreduce/Reduce: 0.004 ms + +Electrostatics contribution to stress (GPa): + 160.105988430868052 0.659264779023927 -0.880978578821515 + 0.659264779023927 156.364806911727953 0.531490607854188 + -0.880978578821515 0.531490607854188 162.243517219638392 +Time for calculating local stress components: 14.409 ms +Start calculating stress contributions from kinetic and nonlocal psp. + +Non-local contribution to stress (GPa): + -90.233837864744004 0.954606944645743 0.716831361836212 + 0.954606944645743 -88.805733083538811 0.850025024549791 + 0.716831361836212 0.850025024549791 -91.041084314707277 + +Kinetic contribution to stress (GPa): + -152.629580491025706 0.400337795690076 -0.456987917534272 + 0.400337795690076 -165.927017032045569 0.408998195311860 + -0.456987917534272 0.408998195311860 -147.677318532996651 +Time for calculating nonlocal+kinetic stress components: 0.540 ms + +Electronic contribution to stress (GPa): + -7.337051370932266 1.863502864502472 -0.728766832999288 + 1.863502864502472 -22.951430546337516 1.649661161694253 + -0.728766832999288 1.649661161694253 -0.943376616333610 +The program took 0.184 s. diff --git a/tests/outputs/Al_socket_volchange.sparc/single-points/sp_image02/13_Al_3_1.9_1.9_pbe_n_v1.0.psp8 b/tests/outputs/Al_socket_volchange.sparc/single-points/sp_image02/13_Al_3_1.9_1.9_pbe_n_v1.0.psp8 new file mode 100644 index 00000000..04fb29e4 --- /dev/null +++ b/tests/outputs/Al_socket_volchange.sparc/single-points/sp_image02/13_Al_3_1.9_1.9_pbe_n_v1.0.psp8 @@ -0,0 +1,3686 @@ +Al ONCVPSP-4.0.1 r_core= 1.92652 1.94971 1.94971 + 13.0000 3.0000 220721 zatom,zion,pspd + 8 11 2 4 600 0 pspcod,pspxc,lmax,lloc,mmax,r2well + 5.99000000 5.00000000 0.00000000 rchrg fchrg qchrg + 2 2 2 0 0 nproj + 1 1 extension_switch + 0 3.9020927307898E+00 3.2229335348000E-01 + 1 0.0000000000000E+00 -4.4526610176732E-10 1.3609380011825E-09 + 2 1.0000000000000E-02 3.6237216640807E-02 -2.4226846868975E-02 + 3 2.0000000000000E-02 7.2388363722540E-02 -4.8245715403825E-02 + 4 3.0000000000000E-02 1.0836819360102E-01 -7.1851066883961E-02 + 5 4.0000000000000E-02 1.4409309274637E-01 -9.4842212312218E-02 + 6 5.0000000000000E-02 1.7948187462598E-01 -1.1702566386781E-01 + 7 6.0000000000000E-02 2.1445654389821E-01 -1.3821739924576E-01 + 8 7.0000000000000E-02 2.4894302288219E-01 -1.5824501146116E-01 + 9 8.0000000000000E-02 2.8287183171482E-01 -1.7694971805722E-01 + 10 9.0000000000000E-02 3.1617871415235E-01 -1.9418820532762E-01 + 11 1.0000000000000E-01 3.4880520161627E-01 -2.0983428512506E-01 + 12 1.1000000000000E-01 3.8069910881252E-01 -2.2378034405738E-01 + 13 1.2000000000000E-01 4.1181495506212E-01 -2.3593856734408E-01 + 14 1.3000000000000E-01 4.4211430635978E-01 -2.4624192228955E-01 + 15 1.4000000000000E-01 4.7156603411496E-01 -2.5464488919460E-01 + 16 1.5000000000000E-01 5.0014648751702E-01 -2.6112393054125E-01 + 17 1.6000000000000E-01 5.2783957748935E-01 -2.6567769241064E-01 + 18 1.7000000000000E-01 5.5463677124663E-01 -2.6832693529572E-01 + 19 1.8000000000000E-01 5.8053699753102E-01 -2.6911419470965E-01 + 20 1.9000000000000E-01 6.0554646366524E-01 -2.6810317523093E-01 + 21 2.0000000000000E-01 6.2967838661081E-01 -2.6537788482759E-01 + 22 2.1000000000000E-01 6.5295264124573E-01 -2.6104151942980E-01 + 23 2.2000000000000E-01 6.7539533006527E-01 -2.5521511073309E-01 + 24 2.3000000000000E-01 6.9703827945138E-01 -2.4803595308074E-01 + 25 2.4000000000000E-01 7.1791846853852E-01 -2.3965582795676E-01 + 26 2.5000000000000E-01 7.3807739751719E-01 -2.3023904709099E-01 + 27 2.6000000000000E-01 7.5756040294976E-01 -2.1996033740344E-01 + 28 2.7000000000000E-01 7.7641592831979E-01 -2.0900259297162E-01 + 29 2.8000000000000E-01 7.9469475858622E-01 -1.9755452086665E-01 + 30 2.9000000000000E-01 8.1244922796210E-01 -1.8580820905300E-01 + 31 3.0000000000000E-01 8.2973241047828E-01 -1.7395664556500E-01 + 32 3.1000000000000E-01 8.4659730312097E-01 -1.6219121884875E-01 + 33 3.2000000000000E-01 8.6309601144629E-01 -1.5069922948127E-01 + 34 3.3000000000000E-01 8.7927894757233E-01 -1.3966144344630E-01 + 35 3.4000000000000E-01 8.9519405033009E-01 -1.2924971675562E-01 + 36 3.5000000000000E-01 9.1088603712034E-01 -1.1962472046137E-01 + 37 3.6000000000000E-01 9.2639569667547E-01 -1.1093379401607E-01 + 38 3.7000000000000E-01 9.4175923146853E-01 -1.0330895351282E-01 + 39 3.8000000000000E-01 9.5700765795045E-01 -9.6865079597865E-02 + 40 3.9000000000000E-01 9.7216627213696E-01 -9.1698307806427E-02 + 41 4.0000000000000E-01 9.8725418731707E-01 -8.7884641756803E-02 + 42 4.1000000000000E-01 1.0022839498227E+00 -8.5478807071773E-02 + 43 4.2000000000000E-01 1.0172612378945E+00 -8.4513361110012E-02 + 44 4.3000000000000E-01 1.0321846477124E+00 -8.4998070614668E-02 + 45 4.4000000000000E-01 1.0470455696396E+00 -8.6919566257464E-02 + 46 4.5000000000000E-01 1.0618281566726E+00 -9.0241279807683E-02 + 47 4.6000000000000E-01 1.0765093860039E+00 -9.4903666327211E-02 + 48 4.7000000000000E-01 1.0910592135035E+00 -1.0082471042064E-01 + 49 4.8000000000000E-01 1.1054408198228E+00 -1.0790071219541E-01 + 50 4.9000000000000E-01 1.1196109457348E+00 -1.1600734524805E-01 + 51 5.0000000000000E-01 1.1335203132541E+00 -1.2500097572933E-01 + 52 5.1000000000000E-01 1.1471141280495E+00 -1.3472022839180E-01 + 53 5.2000000000000E-01 1.1603326576761E+00 -1.4498778252372E-01 + 54 5.3000000000000E-01 1.1731118792328E+00 -1.5561237786090E-01 + 55 5.4000000000000E-01 1.1853841891925E+00 -1.6639100797510E-01 + 56 5.5000000000000E-01 1.1970791673827E+00 -1.7711127629499E-01 + 57 5.6000000000000E-01 1.2081243864103E+00 -1.8755388785372E-01 + 58 5.7000000000000E-01 1.2184462572378E+00 -1.9749524809769E-01 + 59 5.8000000000000E-01 1.2279709011430E+00 -2.0671013865926E-01 + 60 5.9000000000000E-01 1.2366250379216E+00 -2.1497443890806E-01 + 61 6.0000000000000E-01 1.2443368799445E+00 -2.2206786136581E-01 + 62 6.1000000000000E-01 1.2510370215488E+00 -2.2777666870860E-01 + 63 6.2000000000000E-01 1.2566593132295E+00 -2.3189634009414E-01 + 64 6.3000000000000E-01 1.2611417102151E+00 -2.3423415494107E-01 + 65 6.4000000000000E-01 1.2644270852388E+00 -2.3461166305067E-01 + 66 6.5000000000000E-01 1.2664639956759E+00 -2.3286701109020E-01 + 67 6.6000000000000E-01 1.2672073956818E+00 -2.2885709694290E-01 + 68 6.7000000000000E-01 1.2666192845497E+00 -2.2245952525276E-01 + 69 6.8000000000000E-01 1.2646692831888E+00 -2.1357433963802E-01 + 70 6.9000000000000E-01 1.2613351314078E+00 -2.0212550948891E-01 + 71 7.0000000000000E-01 1.2566030995589E+00 -1.8806215197808E-01 + 72 7.1000000000000E-01 1.2504683090507E+00 -1.7135947286556E-01 + 73 7.2000000000000E-01 1.2429349572528E+00 -1.5201941284132E-01 + 74 7.3000000000000E-01 1.2340164433976E+00 -1.3007098948302E-01 + 75 7.4000000000000E-01 1.2237353932026E+00 -1.0557032837508E-01 + 76 7.5000000000000E-01 1.2121235810926E+00 -7.8600380500836E-02 + 77 7.6000000000000E-01 1.1992217500764E+00 -4.9270326640719E-02 + 78 7.7000000000000E-01 1.1850793305124E+00 -1.7714673143061E-02 + 79 7.8000000000000E-01 1.1697540601690E+00 1.5907952956873E-02 + 80 7.9000000000000E-01 1.1533115091423E+00 5.1416297956352E-02 + 81 8.0000000000000E-01 1.1358245143075E+00 8.8608249701278E-02 + 82 8.1000000000000E-01 1.1173725290545E+00 1.2726286177798E-01 + 83 8.2000000000000E-01 1.0980408950690E+00 1.6714261236960E-01 + 84 8.3000000000000E-01 1.0779200438615E+00 2.0799587360054E-01 + 85 8.4000000000000E-01 1.0571046366028E+00 2.4955956458546E-01 + 86 8.5000000000000E-01 1.0356926515927E+00 2.9156195908248E-01 + 87 8.6000000000000E-01 1.0137844293481E+00 3.3372561665236E-01 + 88 8.7000000000000E-01 9.9148168585317E-01 3.7577040456971E-01 + 89 8.8000000000000E-01 9.6888650494746E-01 4.1741657644119E-01 + 90 8.9000000000000E-01 9.4610032114398E-01 4.5838787257470E-01 + 91 9.0000000000000E-01 9.2322290435369E-01 4.9841460662669E-01 + 92 9.1000000000000E-01 9.0035135805101E-01 5.3723670293993E-01 + 93 9.2000000000000E-01 8.7757914234098E-01 5.7460664927221E-01 + 94 9.3000000000000E-01 8.5499513318318E-01 6.1029233031438E-01 + 95 9.4000000000000E-01 8.3268272869381E-01 6.4407970848687E-01 + 96 9.5000000000000E-01 8.1071901298647E-01 6.7577531998998E-01 + 97 9.6000000000000E-01 7.8917398743026E-01 7.0520855593946E-01 + 98 9.7000000000000E-01 7.6810987850514E-01 7.3223370063460E-01 + 99 9.8000000000000E-01 7.4758053062851E-01 7.5673170155295E-01 + 100 9.9000000000000E-01 7.2763089141933E-01 7.7861164852057E-01 + 101 1.0000000000000E+00 7.0829659586915E-01 7.9781194263759E-01 + 102 1.0100000000000E+00 6.8960365481276E-01 8.1430113890993E-01 + 103 1.0200000000000E+00 6.7156825194538E-01 8.2807845011992E-01 + 104 1.0300000000000E+00 6.5419665243330E-01 8.3917390321319E-01 + 105 1.0400000000000E+00 6.3748522492215E-01 8.4764814335042E-01 + 106 1.0500000000000E+00 6.2142057747563E-01 8.5359188472836E-01 + 107 1.0600000000000E+00 6.0597980669092E-01 8.5712501127014E-01 + 108 1.0700000000000E+00 5.9113085795341E-01 8.5839533426778E-01 + 109 1.0800000000000E+00 5.7683299351925E-01 8.5757701800560E-01 + 110 1.0900000000000E+00 5.6303736387466E-01 8.5486868822718E-01 + 111 1.1000000000000E+00 5.4968767661875E-01 8.5049124202117E-01 + 112 1.1100000000000E+00 5.3672095597565E-01 8.4468538121737E-01 + 113 1.1200000000000E+00 5.2406838496781E-01 8.3770889468903E-01 + 114 1.1300000000000E+00 5.1165622129068E-01 8.2983371799916E-01 + 115 1.1400000000000E+00 4.9940677703338E-01 8.2134280157060E-01 + 116 1.1500000000000E+00 4.8723945159552E-01 8.1252682098032E-01 + 117 1.1600000000000E+00 4.7507180647258E-01 8.0368076503468E-01 + 118 1.1700000000000E+00 4.6282067002458E-01 7.9510043896164E-01 + 119 1.1800000000000E+00 4.5040325991548E-01 7.8707892132675E-01 + 120 1.1900000000000E+00 4.3773831061728E-01 7.7990301413321E-01 + 121 1.2000000000000E+00 4.2474719321828E-01 7.7384972598479E-01 + 122 1.2100000000000E+00 4.1135501476151E-01 7.6918282817009E-01 + 123 1.2200000000000E+00 3.9749168446856E-01 7.6614952306123E-01 + 124 1.2300000000000E+00 3.8309293447398E-01 7.6497726331723E-01 + 125 1.2400000000000E+00 3.6810128310524E-01 7.6587075904436E-01 + 126 1.2500000000000E+00 3.5246692929054E-01 7.6900920830089E-01 + 127 1.2600000000000E+00 3.3614856734948E-01 7.7454378418099E-01 + 128 1.2700000000000E+00 3.1911411222513E-01 7.8259540915326E-01 + 129 1.2800000000000E+00 3.0134132613083E-01 7.9325284442623E-01 + 130 1.2900000000000E+00 2.8281833860326E-01 8.0657111889308E-01 + 131 1.3000000000000E+00 2.6354405307618E-01 8.2257031866142E-01 + 132 1.3100000000000E+00 2.4352843428823E-01 8.4123475439780E-01 + 133 1.3200000000000E+00 2.2279267210696E-01 8.6251251972444E-01 + 134 1.3300000000000E+00 2.0136921868648E-01 8.8631544971141E-01 + 135 1.3400000000000E+00 1.7930169724588E-01 9.1251948421111E-01 + 136 1.3500000000000E+00 1.5664468215767E-01 9.4096543638736E-01 + 137 1.3600000000000E+00 1.3346335144636E-01 9.7146016237570E-01 + 138 1.3700000000000E+00 1.0983301421506E-01 1.0037781235791E+00 + 139 1.3800000000000E+00 8.5838516906744E-02 1.0376633287647E+00 + 140 1.3900000000000E+00 6.1573533670679E-02 1.0728316388731E+00 + 141 1.4000000000000E+00 3.7139747412047E-02 1.1089734133753E+00 + 142 1.4100000000000E+00 1.2645929358662E-02 1.1457564731050E+00 + 143 1.4200000000000E+00 -1.1793073854096E-02 1.1828293508639E+00 + 144 1.4300000000000E+00 -3.6057435495273E-02 1.2198247977350E+00 + 145 1.4400000000000E+00 -6.0023515381761E-02 1.2563635100004E+00 + 146 1.4500000000000E+00 -8.3565085925359E-02 1.2920580388944E+00 + 147 1.4600000000000E+00 -1.0655460490848E-01 1.3265168431204E+00 + 148 1.4700000000000E+00 -1.2886452170802E-01 1.3593484422031E+00 + 149 1.4800000000000E+00 -1.5036860321538E-01 1.3901656273089E+00 + 150 1.4900000000000E+00 -1.7094326537695E-01 1.4185896851977E+00 + 151 1.5000000000000E+00 -1.9046889610512E-01 1.4442545904611E+00 + 152 1.5100000000000E+00 -2.0883115528847E-01 1.4668111211797E+00 + 153 1.5200000000000E+00 -2.2592223776103E-01 1.4859308535818E+00 + 154 1.5300000000000E+00 -2.4164208537653E-01 1.5013099922237E+00 + 155 1.5400000000000E+00 -2.5589953476796E-01 1.5126729936112E+00 + 156 1.5500000000000E+00 -2.6861338795561E-01 1.5197759430451E+00 + 157 1.5600000000000E+00 -2.7971339368934E-01 1.5224096467753E+00 + 158 1.5700000000000E+00 -2.8914112826794E-01 1.5204024042646E+00 + 159 1.5800000000000E+00 -2.9685076556069E-01 1.5136224284766E+00 + 160 1.5900000000000E+00 -3.0280972705376E-01 1.5019798855676E+00 + 161 1.6000000000000E+00 -3.0699920394537E-01 1.4854285291544E+00 + 162 1.6100000000000E+00 -3.0941454460649E-01 1.4639669084080E+00 + 163 1.6200000000000E+00 -3.1006550209501E-01 1.4376391335369E+00 + 164 1.6300000000000E+00 -3.0897633784683E-01 1.4065351867456E+00 + 165 1.6400000000000E+00 -3.0618577914674E-01 1.3707907714046E+00 + 166 1.6500000000000E+00 -3.0174682950314E-01 1.3305866969482E+00 + 167 1.6600000000000E+00 -2.9572643257876E-01 1.2861478018175E+00 + 168 1.6700000000000E+00 -2.8820499186509E-01 1.2377414215853E+00 + 169 1.6800000000000E+00 -2.7927574980305E-01 1.1856754141546E+00 + 170 1.6900000000000E+00 -2.6904403153899E-01 1.1302957585822E+00 + 171 1.7000000000000E+00 -2.5762635993983E-01 1.0719837485787E+00 + 172 1.7100000000000E+00 -2.4514944986453E-01 1.0111528060387E+00 + 173 1.7200000000000E+00 -2.3174909098254E-01 9.4824494400473E-01 + 174 1.7300000000000E+00 -2.1756892963152E-01 8.8372691223362E-01 + 175 1.7400000000000E+00 -2.0275916130183E-01 8.1808606195443E-01 + 176 1.7500000000000E+00 -1.8747514631342E-01 7.5182596947144E-01 + 177 1.7600000000000E+00 -1.7187596209956E-01 6.8546186091191E-01 + 178 1.7700000000000E+00 -1.5612290622350E-01 6.1951588264229E-01 + 179 1.7800000000000E+00 -1.4037796482060E-01 5.5451226363910E-01 + 180 1.7900000000000E+00 -1.2480226157110E-01 4.9097241738319E-01 + 181 1.8000000000000E+00 -1.0955450051568E-01 4.2941002464911E-01 + 182 1.8100000000000E+00 -9.4789438773465E-02 3.7032621736759E-01 + 183 1.8200000000000E+00 -8.0656324284123E-02 3.1420462429227E-01 + 184 1.8300000000000E+00 -6.7297505837702E-02 2.6150705383035E-01 + 185 1.8400000000000E+00 -5.4849084202917E-02 2.1267590243222E-01 + 186 1.8500000000000E+00 -4.3437508052910E-02 1.6812240181028E-01 + 187 1.8600000000000E+00 -3.3174898028252E-02 1.2821091056832E-01 + 188 1.8700000000000E+00 -2.4161069616334E-02 9.3266495933668E-02 + 189 1.8800000000000E+00 -1.6482323691684E-02 6.3570970912343E-02 + 190 1.8900000000000E+00 -1.0210609454547E-02 3.9360255899480E-02 + 191 1.9000000000000E+00 -5.4048638966018E-03 2.0830072751187E-02 + 192 1.9100000000000E+00 -2.0858734062744E-03 8.0393670034514E-03 + 193 1.9200000000000E+00 -3.6980760350374E-04 1.4257547580075E-03 + 194 1.9300000000000E+00 4.8086080050191E-05 -1.8554054000548E-04 + 195 1.9400000000000E+00 -9.0394501798162E-06 3.4860632451168E-05 + 196 1.9500 0. -0. + 197 1.9600 0. -0. + 198 1.9700 0. -0. + 199 1.9800 0. 0. + 200 1.9900 0. 0. + 201 2.0000 0. 0. + 202 2.0100 0. 0. + 203 2.0200 0. 0. + 204 2.0300 0. 0. + 205 2.0400 0. 0. + 206 2.0500 0. 0. + 207 2.0600 0. 0. + 208 2.0700 0. 0. + 209 2.0800 0. 0. + 210 2.0900 0. 0. + 211 2.1000 0. 0. + 212 2.1100 0. 0. + 213 2.1200 0. 0. + 214 2.1300 0. 0. + 215 2.1400 0. 0. + 216 2.1500 0. 0. + 217 2.1600 0. 0. + 218 2.1700 0. 0. + 219 2.1800 0. 0. + 220 2.1900 0. 0. + 221 2.2000 0. 0. + 222 2.2100 0. 0. + 223 2.2200 0. 0. + 224 2.2300 0. 0. + 225 2.2400 0. 0. + 226 2.2500 0. 0. + 227 2.2600 0. 0. + 228 2.2700 0. 0. + 229 2.2800 0. 0. + 230 2.2900 0. 0. + 231 2.3000 0. 0. + 232 2.3100 0. 0. + 233 2.3200 0. 0. + 234 2.3300 0. 0. + 235 2.3400 0. 0. + 236 2.3500 0. 0. + 237 2.3600 0. 0. + 238 2.3700 0. 0. + 239 2.3800 0. 0. + 240 2.3900 0. 0. + 241 2.4000 0. 0. + 242 2.4100 0. 0. + 243 2.4200 0. 0. + 244 2.4300 0. 0. + 245 2.4400 0. 0. + 246 2.4500 0. 0. + 247 2.4600 0. 0. + 248 2.4700 0. 0. + 249 2.4800 0. 0. + 250 2.4900 0. 0. + 251 2.5000 0. 0. + 252 2.5100 0. 0. + 253 2.5200 0. 0. + 254 2.5300 0. 0. + 255 2.5400 0. 0. + 256 2.5500 0. 0. + 257 2.5600 0. 0. + 258 2.5700 0. 0. + 259 2.5800 0. 0. + 260 2.5900 0. 0. + 261 2.6000 0. 0. + 262 2.6100 0. 0. + 263 2.6200 0. 0. + 264 2.6300 0. 0. + 265 2.6400 0. 0. + 266 2.6500 0. 0. + 267 2.6600 0. 0. + 268 2.6700 0. 0. + 269 2.6800 0. 0. + 270 2.6900 0. 0. + 271 2.7000 0. 0. + 272 2.7100 0. 0. + 273 2.7200 0. 0. + 274 2.7300 0. 0. + 275 2.7400 0. 0. + 276 2.7500 0. 0. + 277 2.7600 0. 0. + 278 2.7700 0. 0. + 279 2.7800 0. 0. + 280 2.7900 0. 0. + 281 2.8000 0. 0. + 282 2.8100 0. 0. + 283 2.8200 0. 0. + 284 2.8300 0. 0. + 285 2.8400 0. 0. + 286 2.8500 0. 0. + 287 2.8600 0. 0. + 288 2.8700 0. 0. + 289 2.8800 0. 0. + 290 2.8900 0. 0. + 291 2.9000 0. 0. + 292 2.9100 0. 0. + 293 2.9200 0. 0. + 294 2.9300 0. 0. + 295 2.9400 0. 0. + 296 2.9500 0. 0. + 297 2.9600 0. 0. + 298 2.9700 0. 0. + 299 2.9800 0. 0. + 300 2.9900 0. 0. + 301 3.0000 0. 0. + 302 3.0100 0. 0. + 303 3.0200 0. 0. + 304 3.0300 0. 0. + 305 3.0400 0. 0. + 306 3.0500 0. 0. + 307 3.0600 0. 0. + 308 3.0700 0. 0. + 309 3.0800 0. 0. + 310 3.0900 0. 0. + 311 3.1000 0. 0. + 312 3.1100 0. 0. + 313 3.1200 0. 0. + 314 3.1300 0. 0. + 315 3.1400 0. 0. + 316 3.1500 0. 0. + 317 3.1600 0. 0. + 318 3.1700 0. 0. + 319 3.1800 0. 0. + 320 3.1900 0. 0. + 321 3.2000 0. 0. + 322 3.2100 0. 0. + 323 3.2200 0. 0. + 324 3.2300 0. 0. + 325 3.2400 0. 0. + 326 3.2500 0. 0. + 327 3.2600 0. 0. + 328 3.2700 0. 0. + 329 3.2800 0. 0. + 330 3.2900 0. 0. + 331 3.3000 0. 0. + 332 3.3100 0. 0. + 333 3.3200 0. 0. + 334 3.3300 0. 0. + 335 3.3400 0. 0. + 336 3.3500 0. 0. + 337 3.3600 0. 0. + 338 3.3700 0. 0. + 339 3.3800 0. 0. + 340 3.3900 0. 0. + 341 3.4000 0. 0. + 342 3.4100 0. 0. + 343 3.4200 0. 0. + 344 3.4300 0. 0. + 345 3.4400 0. 0. + 346 3.4500 0. 0. + 347 3.4600 0. 0. + 348 3.4700 0. 0. + 349 3.4800 0. 0. + 350 3.4900 0. 0. + 351 3.5000 0. 0. + 352 3.5100 0. 0. + 353 3.5200 0. 0. + 354 3.5300 0. 0. + 355 3.5400 0. 0. + 356 3.5500 0. 0. + 357 3.5600 0. 0. + 358 3.5700 0. 0. + 359 3.5800 0. 0. + 360 3.5900 0. 0. + 361 3.6000 0. 0. + 362 3.6100 0. 0. + 363 3.6200 0. 0. + 364 3.6300 0. 0. + 365 3.6400 0. 0. + 366 3.6500 0. 0. + 367 3.6600 0. 0. + 368 3.6700 0. 0. + 369 3.6800 0. 0. + 370 3.6900 0. 0. + 371 3.7000 0. 0. + 372 3.7100 0. 0. + 373 3.7200 0. 0. + 374 3.7300 0. 0. + 375 3.7400 0. 0. + 376 3.7500 0. 0. + 377 3.7600 0. 0. + 378 3.7700 0. 0. + 379 3.7800 0. 0. + 380 3.7900 0. 0. + 381 3.8000 0. 0. + 382 3.8100 0. 0. + 383 3.8200 0. 0. + 384 3.8300 0. 0. + 385 3.8400 0. 0. + 386 3.8500 0. 0. + 387 3.8600 0. 0. + 388 3.8700 0. 0. + 389 3.8800 0. 0. + 390 3.8900 0. 0. + 391 3.9000 0. 0. + 392 3.9100 0. 0. + 393 3.9200 0. 0. + 394 3.9300 0. 0. + 395 3.9400 0. 0. + 396 3.9500 0. 0. + 397 3.9600 0. 0. + 398 3.9700 0. 0. + 399 3.9800 0. 0. + 400 3.9900 0. 0. + 401 4.0000 0. 0. + 402 4.0100 0. 0. + 403 4.0200 0. 0. + 404 4.0300 0. 0. + 405 4.0400 0. 0. + 406 4.0500 0. 0. + 407 4.0600 0. 0. + 408 4.0700 0. 0. + 409 4.0800 0. 0. + 410 4.0900 0. 0. + 411 4.1000 0. 0. + 412 4.1100 0. 0. + 413 4.1200 0. 0. + 414 4.1300 0. 0. + 415 4.1400 0. 0. + 416 4.1500 0. 0. + 417 4.1600 0. 0. + 418 4.1700 0. 0. + 419 4.1800 0. 0. + 420 4.1900 0. 0. + 421 4.2000 0. 0. + 422 4.2100 0. 0. + 423 4.2200 0. 0. + 424 4.2300 0. 0. + 425 4.2400 0. 0. + 426 4.2500 0. 0. + 427 4.2600 0. 0. + 428 4.2700 0. 0. + 429 4.2800 0. 0. + 430 4.2900 0. 0. + 431 4.3000 0. 0. + 432 4.3100 0. 0. + 433 4.3200 0. 0. + 434 4.3300 0. 0. + 435 4.3400 0. 0. + 436 4.3500 0. 0. + 437 4.3600 0. 0. + 438 4.3700 0. 0. + 439 4.3800 0. 0. + 440 4.3900 0. 0. + 441 4.4000 0. 0. + 442 4.4100 0. 0. + 443 4.4200 0. 0. + 444 4.4300 0. 0. + 445 4.4400 0. 0. + 446 4.4500 0. 0. + 447 4.4600 0. 0. + 448 4.4700 0. 0. + 449 4.4800 0. 0. + 450 4.4900 0. 0. + 451 4.5000 0. 0. + 452 4.5100 0. 0. + 453 4.5200 0. 0. + 454 4.5300 0. 0. + 455 4.5400 0. 0. + 456 4.5500 0. 0. + 457 4.5600 0. 0. + 458 4.5700 0. 0. + 459 4.5800 0. 0. + 460 4.5900 0. 0. + 461 4.6000 0. 0. + 462 4.6100 0. 0. + 463 4.6200 0. 0. + 464 4.6300 0. 0. + 465 4.6400 0. 0. + 466 4.6500 0. 0. + 467 4.6600 0. 0. + 468 4.6700 0. 0. + 469 4.6800 0. 0. + 470 4.6900 0. 0. + 471 4.7000 0. 0. + 472 4.7100 0. 0. + 473 4.7200 0. 0. + 474 4.7300 0. 0. + 475 4.7400 0. 0. + 476 4.7500 0. 0. + 477 4.7600 0. 0. + 478 4.7700 0. 0. + 479 4.7800 0. 0. + 480 4.7900 0. 0. + 481 4.8000 0. 0. + 482 4.8100 0. 0. + 483 4.8200 0. 0. + 484 4.8300 0. 0. + 485 4.8400 0. 0. + 486 4.8500 0. 0. + 487 4.8600 0. 0. + 488 4.8700 0. 0. + 489 4.8800 0. 0. + 490 4.8900 0. 0. + 491 4.9000 0. 0. + 492 4.9100 0. 0. + 493 4.9200 0. 0. + 494 4.9300 0. 0. + 495 4.9400 0. 0. + 496 4.9500 0. 0. + 497 4.9600 0. 0. + 498 4.9700 0. 0. + 499 4.9800 0. 0. + 500 4.9900 0. 0. + 501 5.0000 0. 0. + 502 5.0100 0. 0. + 503 5.0200 0. 0. + 504 5.0300 0. 0. + 505 5.0400 0. 0. + 506 5.0500 0. 0. + 507 5.0600 0. 0. + 508 5.0700 0. 0. + 509 5.0800 0. 0. + 510 5.0900 0. 0. + 511 5.1000 0. 0. + 512 5.1100 0. 0. + 513 5.1200 0. 0. + 514 5.1300 0. 0. + 515 5.1400 0. 0. + 516 5.1500 0. 0. + 517 5.1600 0. 0. + 518 5.1700 0. 0. + 519 5.1800 0. 0. + 520 5.1900 0. 0. + 521 5.2000 0. 0. + 522 5.2100 0. 0. + 523 5.2200 0. 0. + 524 5.2300 0. 0. + 525 5.2400 0. 0. + 526 5.2500 0. 0. + 527 5.2600 0. 0. + 528 5.2700 0. 0. + 529 5.2800 0. 0. + 530 5.2900 0. 0. + 531 5.3000 0. 0. + 532 5.3100 0. 0. + 533 5.3200 0. 0. + 534 5.3300 0. 0. + 535 5.3400 0. 0. + 536 5.3500 0. 0. + 537 5.3600 0. 0. + 538 5.3700 0. 0. + 539 5.3800 0. 0. + 540 5.3900 0. 0. + 541 5.4000 0. 0. + 542 5.4100 0. 0. + 543 5.4200 0. 0. + 544 5.4300 0. 0. + 545 5.4400 0. 0. + 546 5.4500 0. 0. + 547 5.4600 0. 0. + 548 5.4700 0. 0. + 549 5.4800 0. 0. + 550 5.4900 0. 0. + 551 5.5000 0. 0. + 552 5.5100 0. 0. + 553 5.5200 0. 0. + 554 5.5300 0. 0. + 555 5.5400 0. 0. + 556 5.5500 0. 0. + 557 5.5600 0. 0. + 558 5.5700 0. 0. + 559 5.5800 0. 0. + 560 5.5900 0. 0. + 561 5.6000 0. 0. + 562 5.6100 0. 0. + 563 5.6200 0. 0. + 564 5.6300 0. 0. + 565 5.6400 0. 0. + 566 5.6500 0. 0. + 567 5.6600 0. 0. + 568 5.6700 0. 0. + 569 5.6800 0. 0. + 570 5.6900 0. 0. + 571 5.7000 0. 0. + 572 5.7100 0. 0. + 573 5.7200 0. 0. + 574 5.7300 0. 0. + 575 5.7400 0. 0. + 576 5.7500 0. 0. + 577 5.7600 0. 0. + 578 5.7700 0. 0. + 579 5.7800 0. 0. + 580 5.7900 0. 0. + 581 5.8000 0. 0. + 582 5.8100 0. 0. + 583 5.8200 0. 0. + 584 5.8300 0. 0. + 585 5.8400 0. 0. + 586 5.8500 0. 0. + 587 5.8600 0. 0. + 588 5.8700 0. 0. + 589 5.8800 0. 0. + 590 5.8900 0. 0. + 591 5.9000 0. 0. + 592 5.9100 0. 0. + 593 5.9200 0. 0. + 594 5.9300 0. 0. + 595 5.9400 0. 0. + 596 5.9500 0. 0. + 597 5.9600 0. 0. + 598 5.9700 0. 0. + 599 5.9800 0. 0. + 600 5.9900 0. 0. + 1 2.0252822697396E+00 3.7854215469311E-01 + 1 0.0000000000000E+00 3.5192408882889E-09 -2.8668541776633E-09 + 2 1.0000000000000E-02 2.5161059672502E-04 -4.6742789304119E-04 + 3 2.0000000000000E-02 9.9865782344347E-04 -1.8622047231846E-03 + 4 3.0000000000000E-02 2.2179236096426E-03 -4.1619227322192E-03 + 5 4.0000000000000E-02 3.8711612651851E-03 -7.3296100120759E-03 + 6 5.0000000000000E-02 5.9057637460695E-03 -1.1314286436412E-02 + 7 6.0000000000000E-02 8.2556855727425E-03 -1.6051730840245E-02 + 8 7.0000000000000E-02 1.0842604971830E-02 -2.1465448506370E-02 + 9 8.0000000000000E-02 1.3577309292921E-02 -2.7467825150430E-02 + 10 9.0000000000000E-02 1.6361283465063E-02 -3.3961450919219E-02 + 11 1.0000000000000E-01 1.9088478248363E-02 -4.0840595466017E-02 + 12 1.1000000000000E-01 2.1647232345852E-02 -4.7992812976321E-02 + 13 1.2000000000000E-01 2.3922320107120E-02 -5.5300654117640E-02 + 14 1.3000000000000E-01 2.5797094610452E-02 -6.2643460304570E-02 + 15 1.4000000000000E-01 2.7155694381738E-02 -6.9899214427270E-02 + 16 1.5000000000000E-01 2.7885280918135E-02 -7.6946421305477E-02 + 17 1.6000000000000E-01 2.7878273547995E-02 -8.3665990614220E-02 + 18 1.7000000000000E-01 2.7034547986082E-02 -8.9943094889061E-02 + 19 1.8000000000000E-01 2.5263565237922E-02 -9.5668975461157E-02 + 20 1.9000000000000E-01 2.2486398266713E-02 -1.0074266979300E-01 + 21 2.0000000000000E-01 1.8637625051628E-02 -1.0507263467707E-01 + 22 2.1000000000000E-01 1.3667058322520E-02 -1.0857824110936E-01 + 23 2.2000000000000E-01 7.5412843318327E-03 -1.1119111834026E-01 + 24 2.3000000000000E-01 2.4498549343067E-04 -1.1285632661494E-01 + 25 2.4000000000000E-01 -8.2179754522273E-03 -1.1353334041716E-01 + 26 2.5000000000000E-01 -1.7823728933435E-02 -1.1319682659510E-01 + 27 2.6000000000000E-01 -2.8527845453814E-02 -1.1183720453966E-01 + 28 2.7000000000000E-01 -4.0265067987568E-02 -1.0946097856956E-01 + 29 2.8000000000000E-01 -5.2949338079220E-02 -1.0609083581147E-01 + 30 2.9000000000000E-01 -6.6474119864881E-02 -1.0176550610738E-01 + 31 3.0000000000000E-01 -8.0713022149761E-02 -9.6539383789708E-02 + 32 3.1000000000000E-01 -9.5520714565304E-02 -9.0481914494603E-02 + 33 3.2000000000000E-01 -1.1073412974428E-01 -8.3676753488510E-02 + 34 3.3000000000000E-01 -1.2617393944864E-01 -7.6220705218914E-02 + 35 3.4000000000000E-01 -1.4164628871717E-01 -6.8222456921831E-02 + 36 3.5000000000000E-01 -1.5694476842033E-01 -5.9801122083963E-02 + 37 3.6000000000000E-01 -1.7185260316943E-01 -5.1084612325116E-02 + 38 3.7000000000000E-01 -1.8614502837245E-01 -4.2207858798197E-02 + 39 3.8000000000000E-01 -1.9959182740464E-01 -3.3310906464175E-02 + 40 3.9000000000000E-01 -2.1195999740719E-01 -2.4536906556018E-02 + 41 4.0000000000000E-01 -2.2301651017702E-01 -1.6030034170428E-02 + 42 4.1000000000000E-01 -2.3253113299460E-01 -7.9333591956754E-03 + 43 4.2000000000000E-01 -2.4027927307890E-01 -3.8669967844523E-04 + 44 4.3000000000000E-01 -2.4604480867715E-01 6.4755127614856E-03 + 45 4.4000000000000E-01 -2.4962286960361E-01 1.2526325752306E-02 + 46 4.5000000000000E-01 -2.5082253034214E-01 1.7648287804730E-02 + 47 4.6000000000000E-01 -2.4946937962016E-01 2.1735370032625E-02 + 48 4.7000000000000E-01 -2.4540793163989E-01 2.4694760320779E-02 + 49 4.8000000000000E-01 -2.3850384590186E-01 2.6448503771036E-02 + 50 4.9000000000000E-01 -2.2864592475575E-01 2.6934965092674E-02 + 51 5.0000000000000E-01 -2.1574786043820E-01 2.6110090779802E-02 + 52 5.1000000000000E-01 -1.9974970637430E-01 2.3948451411019E-02 + 53 5.2000000000000E-01 -1.8061905089160E-01 2.0444047183362E-02 + 54 5.3000000000000E-01 -1.5835187518027E-01 1.5610862818542E-02 + 55 5.4000000000000E-01 -1.3297308128446E-01 9.4831612162033E-03 + 56 5.5000000000000E-01 -1.0453668007707E-01 2.1155086344941E-03 + 57 5.6000000000000E-01 -7.3125633499344E-02 -6.4174722910978E-03 + 58 5.7000000000000E-01 -3.8851349783511E-02 -1.6021621770399E-02 + 59 5.8000000000000E-01 -1.8528348614068E-03 -2.6584030761473E-02 + 60 5.9000000000000E-01 3.7704492361853E-02 -3.7974090368325E-02 + 61 6.0000000000000E-01 7.9630308782664E-02 -5.0044791988226E-02 + 62 6.1000000000000E-01 1.2371120355456E-01 -6.2634264016313E-02 + 63 6.2000000000000E-01 1.6971278175900E-01 -7.5567527626511E-02 + 64 6.3000000000000E-01 2.1738203096579E-01 -8.8658451062811E-02 + 65 6.4000000000000E-01 2.6644992278769E-01 -1.0171187903543E-01 + 66 6.5000000000000E-01 3.1663421830214E-01 -1.1452591126194E-01 + 67 6.6000000000000E-01 3.6764244336473E-01 -1.2689430195984E-01 + 68 6.7000000000000E-01 4.1917499741257E-01 -1.3860895021608E-01 + 69 6.8000000000000E-01 4.7092835738675E-01 -1.4946244965819E-01 + 70 6.9000000000000E-01 5.2259833691915E-01 -1.5925066475370E-01 + 71 7.0000000000000E-01 5.7388335995299E-01 -1.6777530038706E-01 + 72 7.1000000000000E-01 6.2448770751468E-01 -1.7484643111791E-01 + 73 7.2000000000000E-01 6.7412469643592E-01 -1.8028495671897E-01 + 74 7.3000000000000E-01 7.2251974944185E-01 -1.8392495122600E-01 + 75 7.4000000000000E-01 7.6941331716943E-01 -1.8561587380156E-01 + 76 7.5000000000000E-01 8.1456361434796E-01 -1.8522461120910E-01 + 77 7.6000000000000E-01 8.5774913454328E-01 -1.8263732359661E-01 + 78 7.7000000000000E-01 8.9877091051284E-01 -1.7776106757937E-01 + 79 7.8000000000000E-01 9.3745449031090E-01 -1.7052517326207E-01 + 80 7.9000000000000E-01 9.7365160278241E-01 -1.6088235481979E-01 + 81 8.0000000000000E-01 1.0072414899502E+00 -1.4880953752987E-01 + 82 8.1000000000000E-01 1.0381318879833E+00 -1.3430838767091E-01 + 83 8.2000000000000E-01 1.0662596428847E+00 -1.1740553543922E-01 + 84 8.3000000000000E-01 1.0915909516950E+00 -9.8152484928225E-02 + 85 8.4000000000000E-01 1.1141212248228E+00 -7.6625209225166E-02 + 86 8.5000000000000E-01 1.1338745700094E+00 -5.2923432749532E-02 + 87 8.6000000000000E-01 1.1509029033702E+00 -2.7169607037882E-02 + 88 8.7000000000000E-01 1.1652846978415E+00 4.9240978352701E-04 + 89 8.8000000000000E-01 1.1771233841593E+00 2.9898955655427E-02 + 90 8.9000000000000E-01 1.1865454241252E+00 6.0868431394778E-02 + 91 9.0000000000000E-01 1.1936980803236E+00 9.3203410083351E-02 + 92 9.1000000000000E-01 1.1987469105784E+00 1.2669296411172E-01 + 93 9.2000000000000E-01 1.2018730192313E+00 1.6111518189483E-01 + 94 9.3000000000000E-01 1.2032701007194E+00 1.9623984354821E-01 + 95 9.4000000000000E-01 1.2031413139028E+00 2.3183122245750E-01 + 96 9.5000000000000E-01 1.2016960280798E+00 2.6765097772194E-01 + 97 9.6000000000000E-01 1.1991464836076E+00 3.0346110093278E-01 + 98 9.7000000000000E-01 1.1957044114868E+00 3.3902687968433E-01 + 99 9.8000000000000E-01 1.1915776571416E+00 3.7411983962539E-01 + 100 9.9000000000000E-01 1.1869668539259E+00 4.0852062675395E-01 + 101 1.0000000000000E+00 1.1820621915934E+00 4.4202179204497E-01 + 102 1.0100000000000E+00 1.1770403240965E+00 4.7443044137597E-01 + 103 1.0200000000000E+00 1.1720614596156E+00 5.0557071507614E-01 + 104 1.0300000000000E+00 1.1672666736999E+00 5.3528606325410E-01 + 105 1.0400000000000E+00 1.1627754838283E+00 5.6344128533888E-01 + 106 1.0500000000000E+00 1.1586837206161E+00 5.8992430497694E-01 + 107 1.0600000000000E+00 1.1550617273218E+00 6.1464765452994E-01 + 108 1.0700000000000E+00 1.1519529153104E+00 6.3754964687542E-01 + 109 1.0800000000000E+00 1.1493726987224E+00 6.5859521599882E-01 + 110 1.0900000000000E+00 1.1473078268723E+00 6.7777641191021E-01 + 111 1.1000000000000E+00 1.1457161278768E+00 6.9511253970310E-01 + 112 1.1100000000000E+00 1.1445266717827E+00 7.1064993701819E-01 + 113 1.1200000000000E+00 1.1436403560726E+00 7.2446138874244E-01 + 114 1.1300000000000E+00 1.1429309109495E+00 7.3664518240423E-01 + 115 1.1400000000000E+00 1.1422463163121E+00 7.4732381235056E-01 + 116 1.1500000000000E+00 1.1414106168820E+00 7.5664234537420E-01 + 117 1.1600000000000E+00 1.1402261166304E+00 7.6476646491303E-01 + 118 1.1700000000000E+00 1.1384759285133E+00 7.7188021523975E-01 + 119 1.1800000000000E+00 1.1359268506497E+00 7.7818347112162E-01 + 120 1.1900000000000E+00 1.1323325355253E+00 7.8388916221289E-01 + 121 1.2000000000000E+00 1.1274369146150E+00 7.8922028490413E-01 + 122 1.2100000000000E+00 1.1209778370947E+00 7.9440673742095E-01 + 123 1.2200000000000E+00 1.1126908780392E+00 7.9968201663914E-01 + 124 1.2300000000000E+00 1.1023132687962E+00 8.0527981727843E-01 + 125 1.2400000000000E+00 1.0895879000655E+00 8.1143057586462E-01 + 126 1.2500000000000E+00 1.0742673466654E+00 8.1835800305473E-01 + 127 1.2600000000000E+00 1.0561178620466E+00 8.2627564859578E-01 + 128 1.2700000000000E+00 1.0349232903340E+00 8.3538354331968E-01 + 129 1.2800000000000E+00 1.0104888440525E+00 8.4586496215210E-01 + 130 1.2900000000000E+00 9.8264469671770E-01 8.5788335114711E-01 + 131 1.3000000000000E+00 9.5124934115110E-01 8.7157946003532E-01 + 132 1.3100000000000E+00 9.1619266668700E-01 8.8706871972600E-01 + 133 1.3200000000000E+00 8.7739871134190E-01 9.0443890165578E-01 + 134 1.3300000000000E+00 8.3482804852123E-01 9.2374809282378E-01 + 135 1.3400000000000E+00 7.8847977186185E-01 9.4502301686964E-01 + 136 1.3500000000000E+00 7.3839304633482E-01 9.6825772764703E-01 + 137 1.3600000000000E+00 6.8464819868518E-01 9.9341269748984E-01 + 138 1.3700000000000E+00 6.2736732565523E-01 1.0204143177659E+00 + 139 1.3800000000000E+00 5.6671440408884E-01 1.0491548244817E+00 + 140 1.3900000000000E+00 5.0289489295456E-01 1.0794926566356E+00 + 141 1.4000000000000E+00 4.3615482340259E-01 1.1112532498379E+00 + 142 1.4100000000000E+00 3.6677937922619E-01 1.1442302624066E+00 + 143 1.4200000000000E+00 2.9509097631907E-01 1.1781872258599E+00 + 144 1.4300000000000E+00 2.2144685593879E-01 1.2128596064668E+00 + 145 1.4400000000000E+00 1.4623621268450E-01 1.2479572593542E+00 + 146 1.4500000000000E+00 6.9876883965658E-02 1.2831672517157E+00 + 147 1.4600000000000E+00 -7.1883665937190E-03 1.3181570268917E+00 + 148 1.4700000000000E+00 -8.4495934109491E-02 1.3525778766616E+00 + 149 1.4800000000000E+00 -1.6156578314722E-01 1.3860686849806E+00 + 150 1.4900000000000E+00 -2.3790613716809E-01 1.4182599026983E+00 + 151 1.5000000000000E+00 -3.1301839579664E-01 1.4487777095409E+00 + 152 1.5100000000000E+00 -3.8640222568218E-01 1.4772483168947E+00 + 153 1.5200000000000E+00 -4.5756076802719E-01 1.5033023626933E+00 + 154 1.5300000000000E+00 -5.2600590381452E-01 1.5265793480492E+00 + 155 1.5400000000000E+00 -5.9126351641844E-01 1.5467320641935E+00 + 156 1.5500000000000E+00 -6.5287869063882E-01 1.5634309578062E+00 + 157 1.5600000000000E+00 -7.1042078727687E-01 1.5763683829572E+00 + 158 1.5700000000000E+00 -7.6348833317442E-01 1.5852626886273E+00 + 159 1.5800000000000E+00 -8.1171366816437E-01 1.5898620921410E+00 + 160 1.5900000000000E+00 -8.5476729261153E-01 1.5899482907999E+00 + 161 1.6000000000000E+00 -8.9236186214186E-01 1.5853397665502E+00 + 162 1.6100000000000E+00 -9.2425577973096E-01 1.5758947416050E+00 + 163 1.6200000000000E+00 -9.5025633951191E-01 1.5615137465584E+00 + 164 1.6300000000000E+00 -9.7022238142921E-01 1.5421417666258E+00 + 165 1.6400000000000E+00 -9.8406642112848E-01 1.5177699361599E+00 + 166 1.6500000000000E+00 -9.9175622522692E-01 1.4884367565244E+00 + 167 1.6600000000000E+00 -9.9331580822361E-01 1.4542288176325E+00 + 168 1.6700000000000E+00 -9.8882583376341E-01 1.4152810089759E+00 + 169 1.6800000000000E+00 -9.7842340966356E-01 1.3717762116816E+00 + 170 1.6900000000000E+00 -9.6230127297789E-01 1.3239444689856E+00 + 171 1.7000000000000E+00 -9.4070636832662E-01 1.2720616384397E+00 + 172 1.7100000000000E+00 -9.1393782967989E-01 1.2164475350868E+00 + 173 1.7200000000000E+00 -8.8234438266779E-01 1.1574635807000E+00 + 174 1.7300000000000E+00 -8.4632119121563E-01 1.0955099798940E+00 + 175 1.7400000000000E+00 -8.0630617879186E-01 1.0310224494310E+00 + 176 1.7500000000000E+00 -7.6277586073492E-01 9.6446853228353E-01 + 177 1.7600000000000E+00 -7.1624072989748E-01 8.9634353291696E-01 + 178 1.7700000000000E+00 -6.6724024318180E-01 8.2716611476997E-01 + 179 1.7800000000000E+00 -6.1633746133891E-01 7.5747360497771E-01 + 180 1.7900000000000E+00 -5.6411339861788E-01 6.8781705494319E-01 + 181 1.8000000000000E+00 -5.1116114245251E-01 6.1875610847059E-01 + 182 1.8100000000000E+00 -4.5807980624056E-01 5.5085373138829E-01 + 183 1.8200000000000E+00 -4.0546837678240E-01 4.8467085128566E-01 + 184 1.8300000000000E+00 -3.5391955582456E-01 4.2076102485343E-01 + 185 1.8400000000000E+00 -3.0401353002782E-01 3.5966487612878E-01 + 186 1.8500000000000E+00 -2.5631187752900E-01 3.0190461594386E-01 + 187 1.8600000000000E+00 -2.1135381630777E-01 2.4798167459996E-01 + 188 1.8700000000000E+00 -1.6965049781578E-01 1.9837131518899E-01 + 189 1.8800000000000E+00 -1.3167245017664E-01 1.5350792134018E-01 + 190 1.8900000000000E+00 -9.7849074849526E-02 1.1378786022816E-01 + 191 1.9000000000000E+00 -6.8564234590286E-02 7.9565667633433E-02 + 192 1.9100000000000E+00 -4.4152243907078E-02 5.1150583225683E-02 + 193 1.9200000000000E+00 -2.4902826628267E-02 2.8813302764518E-02 + 194 1.9300000000000E+00 -1.0976118325706E-02 1.2688635723805E-02 + 195 1.9400000000000E+00 -2.7485814407191E-03 3.1758001975503E-03 + 196 1.9500000000000E+00 2.6288052426677E-05 -3.0443901718058E-05 + 197 1.9600000000000E+00 4.8351689568342E-05 -5.5848044296363E-05 + 198 1.9700 -0. 0. + 199 1.9800 0. -0. + 200 1.9900 0. -0. + 201 2.0000 0. 0. + 202 2.0100 0. 0. + 203 2.0200 0. 0. + 204 2.0300 0. 0. + 205 2.0400 0. 0. + 206 2.0500 0. 0. + 207 2.0600 0. 0. + 208 2.0700 0. 0. + 209 2.0800 0. 0. + 210 2.0900 0. 0. + 211 2.1000 0. 0. + 212 2.1100 0. 0. + 213 2.1200 0. 0. + 214 2.1300 0. 0. + 215 2.1400 0. 0. + 216 2.1500 0. 0. + 217 2.1600 0. 0. + 218 2.1700 0. 0. + 219 2.1800 0. 0. + 220 2.1900 0. 0. + 221 2.2000 0. 0. + 222 2.2100 0. 0. + 223 2.2200 0. 0. + 224 2.2300 0. 0. + 225 2.2400 0. 0. + 226 2.2500 0. 0. + 227 2.2600 0. 0. + 228 2.2700 0. 0. + 229 2.2800 0. 0. + 230 2.2900 0. 0. + 231 2.3000 0. 0. + 232 2.3100 0. 0. + 233 2.3200 0. 0. + 234 2.3300 0. 0. + 235 2.3400 0. 0. + 236 2.3500 0. 0. + 237 2.3600 0. 0. + 238 2.3700 0. 0. + 239 2.3800 0. 0. + 240 2.3900 0. 0. + 241 2.4000 0. 0. + 242 2.4100 0. 0. + 243 2.4200 0. 0. + 244 2.4300 0. 0. + 245 2.4400 0. 0. + 246 2.4500 0. 0. + 247 2.4600 0. 0. + 248 2.4700 0. 0. + 249 2.4800 0. 0. + 250 2.4900 0. 0. + 251 2.5000 0. 0. + 252 2.5100 0. 0. + 253 2.5200 0. 0. + 254 2.5300 0. 0. + 255 2.5400 0. 0. + 256 2.5500 0. 0. + 257 2.5600 0. 0. + 258 2.5700 0. 0. + 259 2.5800 0. 0. + 260 2.5900 0. 0. + 261 2.6000 0. 0. + 262 2.6100 0. 0. + 263 2.6200 0. 0. + 264 2.6300 0. 0. + 265 2.6400 0. 0. + 266 2.6500 0. 0. + 267 2.6600 0. 0. + 268 2.6700 0. 0. + 269 2.6800 0. 0. + 270 2.6900 0. 0. + 271 2.7000 0. 0. + 272 2.7100 0. 0. + 273 2.7200 0. 0. + 274 2.7300 0. 0. + 275 2.7400 0. 0. + 276 2.7500 0. 0. + 277 2.7600 0. 0. + 278 2.7700 0. 0. + 279 2.7800 0. 0. + 280 2.7900 0. 0. + 281 2.8000 0. 0. + 282 2.8100 0. 0. + 283 2.8200 0. 0. + 284 2.8300 0. 0. + 285 2.8400 0. 0. + 286 2.8500 0. 0. + 287 2.8600 0. 0. + 288 2.8700 0. 0. + 289 2.8800 0. 0. + 290 2.8900 0. 0. + 291 2.9000 0. 0. + 292 2.9100 0. 0. + 293 2.9200 0. 0. + 294 2.9300 0. 0. + 295 2.9400 0. 0. + 296 2.9500 0. 0. + 297 2.9600 0. 0. + 298 2.9700 0. 0. + 299 2.9800 0. 0. + 300 2.9900 0. 0. + 301 3.0000 0. 0. + 302 3.0100 0. 0. + 303 3.0200 0. 0. + 304 3.0300 0. 0. + 305 3.0400 0. 0. + 306 3.0500 0. 0. + 307 3.0600 0. 0. + 308 3.0700 0. 0. + 309 3.0800 0. 0. + 310 3.0900 0. 0. + 311 3.1000 0. 0. + 312 3.1100 0. 0. + 313 3.1200 0. 0. + 314 3.1300 0. 0. + 315 3.1400 0. 0. + 316 3.1500 0. 0. + 317 3.1600 0. 0. + 318 3.1700 0. 0. + 319 3.1800 0. 0. + 320 3.1900 0. 0. + 321 3.2000 0. 0. + 322 3.2100 0. 0. + 323 3.2200 0. 0. + 324 3.2300 0. 0. + 325 3.2400 0. 0. + 326 3.2500 0. 0. + 327 3.2600 0. 0. + 328 3.2700 0. 0. + 329 3.2800 0. 0. + 330 3.2900 0. 0. + 331 3.3000 0. 0. + 332 3.3100 0. 0. + 333 3.3200 0. 0. + 334 3.3300 0. 0. + 335 3.3400 0. 0. + 336 3.3500 0. 0. + 337 3.3600 0. 0. + 338 3.3700 0. 0. + 339 3.3800 0. 0. + 340 3.3900 0. 0. + 341 3.4000 0. 0. + 342 3.4100 0. 0. + 343 3.4200 0. 0. + 344 3.4300 0. 0. + 345 3.4400 0. 0. + 346 3.4500 0. 0. + 347 3.4600 0. 0. + 348 3.4700 0. 0. + 349 3.4800 0. 0. + 350 3.4900 0. 0. + 351 3.5000 0. 0. + 352 3.5100 0. 0. + 353 3.5200 0. 0. + 354 3.5300 0. 0. + 355 3.5400 0. 0. + 356 3.5500 0. 0. + 357 3.5600 0. 0. + 358 3.5700 0. 0. + 359 3.5800 0. 0. + 360 3.5900 0. 0. + 361 3.6000 0. 0. + 362 3.6100 0. 0. + 363 3.6200 0. 0. + 364 3.6300 0. 0. + 365 3.6400 0. 0. + 366 3.6500 0. 0. + 367 3.6600 0. 0. + 368 3.6700 0. 0. + 369 3.6800 0. 0. + 370 3.6900 0. 0. + 371 3.7000 0. 0. + 372 3.7100 0. 0. + 373 3.7200 0. 0. + 374 3.7300 0. 0. + 375 3.7400 0. 0. + 376 3.7500 0. 0. + 377 3.7600 0. 0. + 378 3.7700 0. 0. + 379 3.7800 0. 0. + 380 3.7900 0. 0. + 381 3.8000 0. 0. + 382 3.8100 0. 0. + 383 3.8200 0. 0. + 384 3.8300 0. 0. + 385 3.8400 0. 0. + 386 3.8500 0. 0. + 387 3.8600 0. 0. + 388 3.8700 0. 0. + 389 3.8800 0. 0. + 390 3.8900 0. 0. + 391 3.9000 0. 0. + 392 3.9100 0. 0. + 393 3.9200 0. 0. + 394 3.9300 0. 0. + 395 3.9400 0. 0. + 396 3.9500 0. 0. + 397 3.9600 0. 0. + 398 3.9700 0. 0. + 399 3.9800 0. 0. + 400 3.9900 0. 0. + 401 4.0000 0. 0. + 402 4.0100 0. 0. + 403 4.0200 0. 0. + 404 4.0300 0. 0. + 405 4.0400 0. 0. + 406 4.0500 0. 0. + 407 4.0600 0. 0. + 408 4.0700 0. 0. + 409 4.0800 0. 0. + 410 4.0900 0. 0. + 411 4.1000 0. 0. + 412 4.1100 0. 0. + 413 4.1200 0. 0. + 414 4.1300 0. 0. + 415 4.1400 0. 0. + 416 4.1500 0. 0. + 417 4.1600 0. 0. + 418 4.1700 0. 0. + 419 4.1800 0. 0. + 420 4.1900 0. 0. + 421 4.2000 0. 0. + 422 4.2100 0. 0. + 423 4.2200 0. 0. + 424 4.2300 0. 0. + 425 4.2400 0. 0. + 426 4.2500 0. 0. + 427 4.2600 0. 0. + 428 4.2700 0. 0. + 429 4.2800 0. 0. + 430 4.2900 0. 0. + 431 4.3000 0. 0. + 432 4.3100 0. 0. + 433 4.3200 0. 0. + 434 4.3300 0. 0. + 435 4.3400 0. 0. + 436 4.3500 0. 0. + 437 4.3600 0. 0. + 438 4.3700 0. 0. + 439 4.3800 0. 0. + 440 4.3900 0. 0. + 441 4.4000 0. 0. + 442 4.4100 0. 0. + 443 4.4200 0. 0. + 444 4.4300 0. 0. + 445 4.4400 0. 0. + 446 4.4500 0. 0. + 447 4.4600 0. 0. + 448 4.4700 0. 0. + 449 4.4800 0. 0. + 450 4.4900 0. 0. + 451 4.5000 0. 0. + 452 4.5100 0. 0. + 453 4.5200 0. 0. + 454 4.5300 0. 0. + 455 4.5400 0. 0. + 456 4.5500 0. 0. + 457 4.5600 0. 0. + 458 4.5700 0. 0. + 459 4.5800 0. 0. + 460 4.5900 0. 0. + 461 4.6000 0. 0. + 462 4.6100 0. 0. + 463 4.6200 0. 0. + 464 4.6300 0. 0. + 465 4.6400 0. 0. + 466 4.6500 0. 0. + 467 4.6600 0. 0. + 468 4.6700 0. 0. + 469 4.6800 0. 0. + 470 4.6900 0. 0. + 471 4.7000 0. 0. + 472 4.7100 0. 0. + 473 4.7200 0. 0. + 474 4.7300 0. 0. + 475 4.7400 0. 0. + 476 4.7500 0. 0. + 477 4.7600 0. 0. + 478 4.7700 0. 0. + 479 4.7800 0. 0. + 480 4.7900 0. 0. + 481 4.8000 0. 0. + 482 4.8100 0. 0. + 483 4.8200 0. 0. + 484 4.8300 0. 0. + 485 4.8400 0. 0. + 486 4.8500 0. 0. + 487 4.8600 0. 0. + 488 4.8700 0. 0. + 489 4.8800 0. 0. + 490 4.8900 0. 0. + 491 4.9000 0. 0. + 492 4.9100 0. 0. + 493 4.9200 0. 0. + 494 4.9300 0. 0. + 495 4.9400 0. 0. + 496 4.9500 0. 0. + 497 4.9600 0. 0. + 498 4.9700 0. 0. + 499 4.9800 0. 0. + 500 4.9900 0. 0. + 501 5.0000 0. 0. + 502 5.0100 0. 0. + 503 5.0200 0. 0. + 504 5.0300 0. 0. + 505 5.0400 0. 0. + 506 5.0500 0. 0. + 507 5.0600 0. 0. + 508 5.0700 0. 0. + 509 5.0800 0. 0. + 510 5.0900 0. 0. + 511 5.1000 0. 0. + 512 5.1100 0. 0. + 513 5.1200 0. 0. + 514 5.1300 0. 0. + 515 5.1400 0. 0. + 516 5.1500 0. 0. + 517 5.1600 0. 0. + 518 5.1700 0. 0. + 519 5.1800 0. 0. + 520 5.1900 0. 0. + 521 5.2000 0. 0. + 522 5.2100 0. 0. + 523 5.2200 0. 0. + 524 5.2300 0. 0. + 525 5.2400 0. 0. + 526 5.2500 0. 0. + 527 5.2600 0. 0. + 528 5.2700 0. 0. + 529 5.2800 0. 0. + 530 5.2900 0. 0. + 531 5.3000 0. 0. + 532 5.3100 0. 0. + 533 5.3200 0. 0. + 534 5.3300 0. 0. + 535 5.3400 0. 0. + 536 5.3500 0. 0. + 537 5.3600 0. 0. + 538 5.3700 0. 0. + 539 5.3800 0. 0. + 540 5.3900 0. 0. + 541 5.4000 0. 0. + 542 5.4100 0. 0. + 543 5.4200 0. 0. + 544 5.4300 0. 0. + 545 5.4400 0. 0. + 546 5.4500 0. 0. + 547 5.4600 0. 0. + 548 5.4700 0. 0. + 549 5.4800 0. 0. + 550 5.4900 0. 0. + 551 5.5000 0. 0. + 552 5.5100 0. 0. + 553 5.5200 0. 0. + 554 5.5300 0. 0. + 555 5.5400 0. 0. + 556 5.5500 0. 0. + 557 5.5600 0. 0. + 558 5.5700 0. 0. + 559 5.5800 0. 0. + 560 5.5900 0. 0. + 561 5.6000 0. 0. + 562 5.6100 0. 0. + 563 5.6200 0. 0. + 564 5.6300 0. 0. + 565 5.6400 0. 0. + 566 5.6500 0. 0. + 567 5.6600 0. 0. + 568 5.6700 0. 0. + 569 5.6800 0. 0. + 570 5.6900 0. 0. + 571 5.7000 0. 0. + 572 5.7100 0. 0. + 573 5.7200 0. 0. + 574 5.7300 0. 0. + 575 5.7400 0. 0. + 576 5.7500 0. 0. + 577 5.7600 0. 0. + 578 5.7700 0. 0. + 579 5.7800 0. 0. + 580 5.7900 0. 0. + 581 5.8000 0. 0. + 582 5.8100 0. 0. + 583 5.8200 0. 0. + 584 5.8300 0. 0. + 585 5.8400 0. 0. + 586 5.8500 0. 0. + 587 5.8600 0. 0. + 588 5.8700 0. 0. + 589 5.8800 0. 0. + 590 5.8900 0. 0. + 591 5.9000 0. 0. + 592 5.9100 0. 0. + 593 5.9200 0. 0. + 594 5.9300 0. 0. + 595 5.9400 0. 0. + 596 5.9500 0. 0. + 597 5.9600 0. 0. + 598 5.9700 0. 0. + 599 5.9800 0. 0. + 600 5.9900 0. 0. + 2 -2.9159785658699E+00 -4.7574726963570E-01 + 1 0.0000000000000E+00 -4.4872391479628E-10 9.6014946839550E-10 + 2 1.0000000000000E-02 1.0682717887143E-05 -2.2508883245372E-06 + 3 2.0000000000000E-02 8.5470324349640E-05 -1.8106420365262E-05 + 4 3.0000000000000E-02 2.8850934902043E-04 -6.1664894798847E-05 + 5 4.0000000000000E-02 6.8402372543789E-04 -1.4799837788900E-04 + 6 5.0000000000000E-02 1.3363389144656E-03 -2.9360598172708E-04 + 7 6.0000000000000E-02 2.3098888590982E-03 -5.1682751244006E-04 + 8 7.0000000000000E-02 3.6692005846669E-03 -8.3820542699521E-04 + 9 8.0000000000000E-02 5.4788517071846E-03 -1.2807839973802E-03 + 10 9.0000000000000E-02 7.8033966592136E-03 -1.8703357506983E-03 + 11 1.0000000000000E-01 1.0707258078248E-02 -2.6355066141221E-03 + 12 1.1000000000000E-01 1.4254580516384E-02 -3.6078727215827E-03 + 13 1.2000000000000E-01 1.8509044410200E-02 -4.8219035095550E-03 + 14 1.3000000000000E-01 2.3533639083049E-02 -6.3148275139877E-03 + 15 1.4000000000000E-01 2.9390394424398E-02 -8.1263991497761E-03 + 16 1.5000000000000E-01 3.6140071787705E-02 -1.0298566676615E-02 + 17 1.6000000000000E-01 4.3841815554186E-02 -1.2875043498086E-02 + 18 1.7000000000000E-01 5.2552767709534E-02 -1.5900786871904E-02 + 19 1.8000000000000E-01 6.2327648658168E-02 -1.9421389994648E-02 + 20 1.9000000000000E-01 7.3218308340415E-02 -2.3482395232850E-02 + 21 2.0000000000000E-01 8.5273252506636E-02 -2.8128537971474E-02 + 22 2.1000000000000E-01 9.8537149725299E-02 -3.3402932111847E-02 + 23 2.2000000000000E-01 1.1305032534601E-01 -3.9346209645917E-02 + 24 2.3000000000000E-01 1.2884824919162E-01 -4.5995627937066E-02 + 25 2.4000000000000E-01 1.4596102420559E-01 -5.3384159327851E-02 + 26 2.5000000000000E-01 1.6441288362207E-01 -6.1539578452525E-02 + 27 2.6000000000000E-01 1.8422170445049E-01 -7.0483563142115E-02 + 28 2.7000000000000E-01 2.0539854516705E-01 -8.0230825060527E-02 + 29 2.8000000000000E-01 2.2794721547990E-01 -9.0788286194397E-02 + 30 2.9000000000000E-01 2.5186388588100E-01 -1.0215431703419E-01 + 31 3.0000000000000E-01 2.7713674441562E-01 -1.1431805173012E-01 + 32 3.1000000000000E-01 3.0374570769383E-01 -1.2725879469015E-01 + 33 3.2000000000000E-01 3.3166219264028E-01 -1.4094553201726E-01 + 34 3.3000000000000E-01 3.6084895483655E-01 -1.5533655987490E-01 + 35 3.4000000000000E-01 3.9125999856193E-01 -1.7037924033839E-01 + 36 3.5000000000000E-01 4.2284056279454E-01 -1.8600989356100E-01 + 37 3.6000000000000E-01 4.5552718650548E-01 -2.0215383317774E-01 + 38 3.7000000000000E-01 4.8924785557946E-01 -2.1872554981862E-01 + 39 3.8000000000000E-01 5.2392223263775E-01 -2.3562904543471E-01 + 40 3.9000000000000E-01 5.5946196994130E-01 -2.5275831888871E-01 + 41 4.0000000000000E-01 5.9577110442784E-01 -2.6999800096087E-01 + 42 4.1000000000000E-01 6.3274653280433E-01 -2.8722413460625E-01 + 43 4.2000000000000E-01 6.7027856349201E-01 -3.0430509400699E-01 + 44 4.3000000000000E-01 7.0825154112311E-01 -3.2110263373006E-01 + 45 4.4000000000000E-01 7.4654453823189E-01 -3.3747305716063E-01 + 46 4.5000000000000E-01 7.8503210778600E-01 -3.5326849137111E-01 + 47 4.6000000000000E-01 8.2358508928167E-01 -3.6833825373666E-01 + 48 4.7000000000000E-01 8.6207146029299E-01 -3.8253029395112E-01 + 49 4.8000000000000E-01 9.0035722463604E-01 -3.9569269366181E-01 + 50 4.9000000000000E-01 9.3830732769326E-01 -4.0767520475107E-01 + 51 5.0000000000000E-01 9.7578658895445E-01 -4.1833080636958E-01 + 52 5.1000000000000E-01 1.0126606414760E+00 -4.2751726018844E-01 + 53 5.2000000000000E-01 1.0487968677457E+00 -4.3509864299751E-01 + 54 5.3000000000000E-01 1.0840653213739E+00 -4.4094683574517E-01 + 55 5.4000000000000E-01 1.1183396241103E+00 -4.4494294839501E-01 + 56 5.5000000000000E-01 1.1514978279193E+00 -4.4697866056623E-01 + 57 5.6000000000000E-01 1.1834232322180E+00 -4.4695745882341E-01 + 58 5.7000000000000E-01 1.2140051469073E+00 -4.4479575267651E-01 + 59 5.8000000000000E-01 1.2431395924779E+00 -4.4042385283029E-01 + 60 5.9000000000000E-01 1.2707299292624E+00 -4.3378679696454E-01 + 61 6.0000000000000E-01 1.2966874088059E+00 -4.2484501030924E-01 + 62 6.1000000000000E-01 1.3209316413387E+00 -4.1357479047603E-01 + 63 6.2000000000000E-01 1.3433909744367E+00 -3.9996860838767E-01 + 64 6.3000000000000E-01 1.3640027791340E+00 -3.8403521967792E-01 + 65 6.4000000000000E-01 1.3827136409918E+00 -3.6579958357827E-01 + 66 6.5000000000000E-01 1.3994794549105E+00 -3.4530258902843E-01 + 67 6.6000000000000E-01 1.4142654237775E+00 -3.2260059050257E-01 + 68 6.7000000000000E-01 1.4270459623555E+00 -2.9776475879429E-01 + 69 6.8000000000000E-01 1.4378045091142E+00 -2.7088025470740E-01 + 70 6.9000000000000E-01 1.4465332499719E+00 -2.4204523621684E-01 + 71 7.0000000000000E-01 1.4532327591292E+00 -2.1136971215420E-01 + 72 7.1000000000000E-01 1.4579115633157E+00 -1.7897425779603E-01 + 73 7.2000000000000E-01 1.4605856368297E+00 -1.4498860985540E-01 + 74 7.3000000000000E-01 1.4612778357006E+00 -1.0955016026275E-01 + 75 7.4000000000000E-01 1.4600172801377E+00 -7.2802369740434E-02 + 76 7.5000000000000E-01 1.4568386951303E+00 -3.4893123500723E-02 + 77 7.6000000000000E-01 1.4517817196239E+00 4.0269475958820E-03 + 78 7.7000000000000E-01 1.4448901951030E+00 4.3806156412207E-02 + 79 7.8000000000000E-01 1.4362114446591E+00 8.4293435103456E-02 + 80 7.9000000000000E-01 1.4257955537057E+00 1.2533997258568E-01 + 81 8.0000000000000E-01 1.4136946634194E+00 1.6680079000165E-01 + 82 8.1000000000000E-01 1.3999622877373E+00 2.0853623103770E-01 + 83 8.2000000000000E-01 1.3846526643242E+00 2.5041334505203E-01 + 84 8.3000000000000E-01 1.3678201493568E+00 2.9230714242255E-01 + 85 8.4000000000000E-01 1.3495186652421E+00 3.3410170329079E-01 + 86 8.5000000000000E-01 1.3298012095236E+00 3.7569112294668E-01 + 87 8.6000000000000E-01 1.3087194322345E+00 4.1698027943857E-01 + 88 8.7000000000000E-01 1.2863232878409E+00 4.5788541157325E-01 + 89 8.8000000000000E-01 1.2626607667077E+00 4.9833449825484E-01 + 90 8.9000000000000E-01 1.2377777097230E+00 5.3826743306201E-01 + 91 9.0000000000000E-01 1.2117177083555E+00 5.7763599103665E-01 + 92 9.1000000000000E-01 1.1845220910133E+00 6.1640358781063E-01 + 93 9.2000000000000E-01 1.1562299951464E+00 6.5454483438503E-01 + 94 9.3000000000000E-01 1.1268785230980E+00 6.9204489405024E-01 + 95 9.4000000000000E-01 1.0965029783009E+00 7.2889865104981E-01 + 96 9.5000000000000E-01 1.0651371770388E+00 7.6510970359853E-01 + 97 9.6000000000000E-01 1.0328138296826E+00 8.0068919671998E-01 + 98 9.7000000000000E-01 9.9956498407940E-01 8.3565451302663E-01 + 99 9.8000000000000E-01 9.6542252264209E-01 8.7002784198660E-01 + 100 9.9000000000000E-01 9.3041870367797E-01 9.0383465036315E-01 + 101 1.0000000000000E+00 8.9458673661607E-01 9.3710207834566E-01 + 102 1.0100000000000E+00 8.5796138006887E-01 9.6985728737814E-01 + 103 1.0200000000000E+00 8.2057955109895E-01 1.0021257868126E+00 + 104 1.0300000000000E+00 7.8248093366990E-01 1.0339297672435E+00 + 105 1.0400000000000E+00 7.4370857405021E-01 1.0652864687040E+00 + 106 1.0500000000000E+00 7.0430945091315E-01 1.0962066118140E+00 + 107 1.0600000000000E+00 6.6433500803951E-01 1.1266929194578E+00 + 108 1.0700000000000E+00 6.2384163788042E-01 1.1567387556417E+00 + 109 1.0800000000000E+00 5.8289110477564E-01 1.1863269068435E+00 + 110 1.0900000000000E+00 5.4155089733791E-01 1.2154285294316E+00 + 111 1.1000000000000E+00 4.9989450040305E-01 1.2440022846239E+00 + 112 1.1100000000000E+00 4.5800157799388E-01 1.2719936799956E+00 + 113 1.1200000000000E+00 4.1595805994147E-01 1.2993346337718E+00 + 114 1.1300000000000E+00 3.7385612613639E-01 1.3259432750744E+00 + 115 1.1400000000000E+00 3.3179408382199E-01 1.3517239899972E+00 + 116 1.1500000000000E+00 2.8987613488055E-01 1.3765677198767E+00 + 117 1.1600000000000E+00 2.4821203166977E-01 1.4003525144795E+00 + 118 1.1700000000000E+00 2.0691662162923E-01 1.4229443390750E+00 + 119 1.1800000000000E+00 1.6610928256344E-01 1.4441981305652E+00 + 120 1.1900000000000E+00 1.2591325219751E-01 1.4639590940552E+00 + 121 1.2000000000000E+00 8.6454857275386E-02 1.4820642275106E+00 + 122 1.2100000000000E+00 4.7862649088425E-02 1.4983440585495E+00 + 123 1.2200000000000E+00 1.0266453884876E-02 1.5126245739496E+00 + 124 1.2300000000000E+00 -2.6203651934293E-02 1.5247293192453E+00 + 125 1.2400000000000E+00 -6.1418430576078E-02 1.5344816428186E+00 + 126 1.2500000000000E+00 -9.5250623104683E-02 1.5417070562483E+00 + 127 1.2600000000000E+00 -1.2757612765828E-01 1.5462356803988E+00 + 128 1.2700000000000E+00 -1.5827520122349E-01 1.5479047448284E+00 + 129 1.2800000000000E+00 -1.8723366986382E-01 1.5465611066322E+00 + 130 1.2900000000000E+00 -2.1434413180044E-01 1.5420637538190E+00 + 131 1.3000000000000E+00 -2.3950713745398E-01 1.5342862577718E+00 + 132 1.3100000000000E+00 -2.6263233048618E-01 1.5231191392883E+00 + 133 1.3200000000000E+00 -2.8363953402645E-01 1.5084721131265E+00 + 134 1.3300000000000E+00 -3.0245976663900E-01 1.4902761769153E+00 + 135 1.3400000000000E+00 -3.1903617317472E-01 1.4684855117032E+00 + 136 1.3500000000000E+00 -3.3332485645399E-01 1.4430791633149E+00 + 137 1.3600000000000E+00 -3.4529559673153E-01 1.4140624760212E+00 + 138 1.3700000000000E+00 -3.5493244710069E-01 1.3814682528177E+00 + 139 1.3800000000000E+00 -3.6223419437208E-01 1.3453576197661E+00 + 140 1.3900000000000E+00 -3.6721467651105E-01 1.3058205753930E+00 + 141 1.4000000000000E+00 -3.6990294939913E-01 1.2629762099593E+00 + 142 1.4100000000000E+00 -3.7034329750797E-01 1.2169725835484E+00 + 143 1.4200000000000E+00 -3.6859508497753E-01 1.1679862562191E+00 + 144 1.4300000000000E+00 -3.6473244557915E-01 1.1162214679468E+00 + 145 1.4400000000000E+00 -3.5884381208238E-01 1.0619089706573E+00 + 146 1.4500000000000E+00 -3.5103128758999E-01 1.0053045192359E+00 + 147 1.4600000000000E+00 -3.4140986347007E-01 9.4668703300792E-01 + 148 1.4700000000000E+00 -3.3010649051906E-01 8.8635644365220E-01 + 149 1.4800000000000E+00 -3.1725901194828E-01 8.2463124985668E-01 + 150 1.4900000000000E+00 -3.0301496865087E-01 7.6184580315361E-01 + 151 1.5000000000000E+00 -2.8753028895810E-01 6.9834735323248E-01 + 152 1.5100000000000E+00 -2.7096787670350E-01 6.3449288456187E-01 + 153 1.5200000000000E+00 -2.5349611286260E-01 5.7064577931313E-01 + 154 1.5300000000000E+00 -2.3528728730319E-01 5.0717234432409E-01 + 155 1.5400000000000E+00 -2.1651597824153E-01 4.4443824211219E-01 + 156 1.5500000000000E+00 -1.9735739784541E-01 3.8280486773054E-01 + 157 1.5600000000000E+00 -1.7798572303807E-01 3.2262571451371E-01 + 158 1.5700000000000E+00 -1.5857243092754E-01 2.6424277246619E-01 + 159 1.5800000000000E+00 -1.3928465840809E-01 2.0798300318960E-01 + 160 1.5900000000000E+00 -1.2028360534946E-01 1.5415493481730E-01 + 161 1.6000000000000E+00 -1.0172300040562E-01 1.0304541942773E-01 + 162 1.6100000000000E+00 -8.3747647840742E-02 5.4916593849292E-02 + 163 1.6200000000000E+00 -6.6492072892564E-02 1.0003082663661E-02 + 164 1.6300000000000E+00 -5.0079282080133E-02 -3.1490520417598E-02 + 165 1.6400000000000E+00 -3.4619653534504E-02 -6.9391859741300E-02 + 166 1.6500000000000E+00 -2.0209970888541E-02 -1.0356268399419E-01 + 167 1.6600000000000E+00 -6.9326125422759E-03 -1.3390034608900E-01 + 168 1.6700000000000E+00 5.1450937684539E-03 -1.6033891552351E-01 + 169 1.6800000000000E+00 1.5971343200500E-02 -1.8284988674460E-01 + 170 1.6900000000000E+00 2.5510147072134E-02 -2.0144247196360E-01 + 171 1.7000000000000E+00 3.3741443644969E-02 -2.1616347197014E-01 + 172 1.7100000000000E+00 4.0661025180037E-02 -2.2709672371639E-01 + 173 1.7200000000000E+00 4.6280282345407E-02 -2.3436212872176E-01 + 174 1.7300000000000E+00 5.0625769366793E-02 -2.3811427161246E-01 + 175 1.7400000000000E+00 5.3738595594019E-02 -2.3854064329135E-01 + 176 1.7500000000000E+00 5.5673651377155E-02 -2.3585948826906E-01 + 177 1.7600000000000E+00 5.6498678268280E-02 -2.3031730049017E-01 + 178 1.7700000000000E+00 5.6293195574249E-02 -2.2218599652882E-01 + 179 1.7800000000000E+00 5.5147297143536E-02 -2.1175979921637E-01 + 180 1.7900000000000E+00 5.3160333953361E-02 -1.9935186855067E-01 + 181 1.8000000000000E+00 5.0439499600931E-02 -1.8529072027811E-01 + 182 1.8100000000000E+00 4.7098336948350E-02 -1.6991647482505E-01 + 183 1.8200000000000E+00 4.3255186881937E-02 -1.5357697754005E-01 + 184 1.8300000000000E+00 3.9031574875922E-02 -1.3662384938844E-01 + 185 1.8400000000000E+00 3.4550617260957E-02 -1.1940828713632E-01 + 186 1.8500000000000E+00 2.9935070408265E-02 -1.0227613402298E-01 + 187 1.8600000000000E+00 2.5303637614343E-02 -8.5561920316439E-02 + 188 1.8700000000000E+00 2.0770306591763E-02 -6.9586075877414E-02 + 189 1.8800000000000E+00 1.6449762334267E-02 -5.4656545024692E-02 + 190 1.8900000000000E+00 1.2449531002761E-02 -4.1059344616364E-02 + 191 1.9000000000000E+00 8.8686933437633E-03 -2.9055478478775E-02 + 192 1.9100000000000E+00 5.7967295264727E-03 -1.8878152158149E-02 + 193 1.9200000000000E+00 3.3137135277579E-03 -1.0734117043229E-02 + 194 1.9300000000000E+00 1.4781230253499E-03 -4.7654269484593E-03 + 195 1.9400000000000E+00 3.7424531802422E-04 -1.2013010593677E-03 + 196 1.9500000000000E+00 -3.6454342297712E-06 1.1643231976233E-05 + 197 1.9600000000000E+00 -6.6837132764144E-06 2.1330713101699E-05 + 198 1.9700 0. -0. + 199 1.9800 -0. 0. + 200 1.9900 -0. 0. + 201 2.0000 0. 0. + 202 2.0100 0. 0. + 203 2.0200 0. 0. + 204 2.0300 0. 0. + 205 2.0400 0. 0. + 206 2.0500 0. 0. + 207 2.0600 0. 0. + 208 2.0700 0. 0. + 209 2.0800 0. 0. + 210 2.0900 0. 0. + 211 2.1000 0. 0. + 212 2.1100 0. 0. + 213 2.1200 0. 0. + 214 2.1300 0. 0. + 215 2.1400 0. 0. + 216 2.1500 0. 0. + 217 2.1600 0. 0. + 218 2.1700 0. 0. + 219 2.1800 0. 0. + 220 2.1900 0. 0. + 221 2.2000 0. 0. + 222 2.2100 0. 0. + 223 2.2200 0. 0. + 224 2.2300 0. 0. + 225 2.2400 0. 0. + 226 2.2500 0. 0. + 227 2.2600 0. 0. + 228 2.2700 0. 0. + 229 2.2800 0. 0. + 230 2.2900 0. 0. + 231 2.3000 0. 0. + 232 2.3100 0. 0. + 233 2.3200 0. 0. + 234 2.3300 0. 0. + 235 2.3400 0. 0. + 236 2.3500 0. 0. + 237 2.3600 0. 0. + 238 2.3700 0. 0. + 239 2.3800 0. 0. + 240 2.3900 0. 0. + 241 2.4000 0. 0. + 242 2.4100 0. 0. + 243 2.4200 0. 0. + 244 2.4300 0. 0. + 245 2.4400 0. 0. + 246 2.4500 0. 0. + 247 2.4600 0. 0. + 248 2.4700 0. 0. + 249 2.4800 0. 0. + 250 2.4900 0. 0. + 251 2.5000 0. 0. + 252 2.5100 0. 0. + 253 2.5200 0. 0. + 254 2.5300 0. 0. + 255 2.5400 0. 0. + 256 2.5500 0. 0. + 257 2.5600 0. 0. + 258 2.5700 0. 0. + 259 2.5800 0. 0. + 260 2.5900 0. 0. + 261 2.6000 0. 0. + 262 2.6100 0. 0. + 263 2.6200 0. 0. + 264 2.6300 0. 0. + 265 2.6400 0. 0. + 266 2.6500 0. 0. + 267 2.6600 0. 0. + 268 2.6700 0. 0. + 269 2.6800 0. 0. + 270 2.6900 0. 0. + 271 2.7000 0. 0. + 272 2.7100 0. 0. + 273 2.7200 0. 0. + 274 2.7300 0. 0. + 275 2.7400 0. 0. + 276 2.7500 0. 0. + 277 2.7600 0. 0. + 278 2.7700 0. 0. + 279 2.7800 0. 0. + 280 2.7900 0. 0. + 281 2.8000 0. 0. + 282 2.8100 0. 0. + 283 2.8200 0. 0. + 284 2.8300 0. 0. + 285 2.8400 0. 0. + 286 2.8500 0. 0. + 287 2.8600 0. 0. + 288 2.8700 0. 0. + 289 2.8800 0. 0. + 290 2.8900 0. 0. + 291 2.9000 0. 0. + 292 2.9100 0. 0. + 293 2.9200 0. 0. + 294 2.9300 0. 0. + 295 2.9400 0. 0. + 296 2.9500 0. 0. + 297 2.9600 0. 0. + 298 2.9700 0. 0. + 299 2.9800 0. 0. + 300 2.9900 0. 0. + 301 3.0000 0. 0. + 302 3.0100 0. 0. + 303 3.0200 0. 0. + 304 3.0300 0. 0. + 305 3.0400 0. 0. + 306 3.0500 0. 0. + 307 3.0600 0. 0. + 308 3.0700 0. 0. + 309 3.0800 0. 0. + 310 3.0900 0. 0. + 311 3.1000 0. 0. + 312 3.1100 0. 0. + 313 3.1200 0. 0. + 314 3.1300 0. 0. + 315 3.1400 0. 0. + 316 3.1500 0. 0. + 317 3.1600 0. 0. + 318 3.1700 0. 0. + 319 3.1800 0. 0. + 320 3.1900 0. 0. + 321 3.2000 0. 0. + 322 3.2100 0. 0. + 323 3.2200 0. 0. + 324 3.2300 0. 0. + 325 3.2400 0. 0. + 326 3.2500 0. 0. + 327 3.2600 0. 0. + 328 3.2700 0. 0. + 329 3.2800 0. 0. + 330 3.2900 0. 0. + 331 3.3000 0. 0. + 332 3.3100 0. 0. + 333 3.3200 0. 0. + 334 3.3300 0. 0. + 335 3.3400 0. 0. + 336 3.3500 0. 0. + 337 3.3600 0. 0. + 338 3.3700 0. 0. + 339 3.3800 0. 0. + 340 3.3900 0. 0. + 341 3.4000 0. 0. + 342 3.4100 0. 0. + 343 3.4200 0. 0. + 344 3.4300 0. 0. + 345 3.4400 0. 0. + 346 3.4500 0. 0. + 347 3.4600 0. 0. + 348 3.4700 0. 0. + 349 3.4800 0. 0. + 350 3.4900 0. 0. + 351 3.5000 0. 0. + 352 3.5100 0. 0. + 353 3.5200 0. 0. + 354 3.5300 0. 0. + 355 3.5400 0. 0. + 356 3.5500 0. 0. + 357 3.5600 0. 0. + 358 3.5700 0. 0. + 359 3.5800 0. 0. + 360 3.5900 0. 0. + 361 3.6000 0. 0. + 362 3.6100 0. 0. + 363 3.6200 0. 0. + 364 3.6300 0. 0. + 365 3.6400 0. 0. + 366 3.6500 0. 0. + 367 3.6600 0. 0. + 368 3.6700 0. 0. + 369 3.6800 0. 0. + 370 3.6900 0. 0. + 371 3.7000 0. 0. + 372 3.7100 0. 0. + 373 3.7200 0. 0. + 374 3.7300 0. 0. + 375 3.7400 0. 0. + 376 3.7500 0. 0. + 377 3.7600 0. 0. + 378 3.7700 0. 0. + 379 3.7800 0. 0. + 380 3.7900 0. 0. + 381 3.8000 0. 0. + 382 3.8100 0. 0. + 383 3.8200 0. 0. + 384 3.8300 0. 0. + 385 3.8400 0. 0. + 386 3.8500 0. 0. + 387 3.8600 0. 0. + 388 3.8700 0. 0. + 389 3.8800 0. 0. + 390 3.8900 0. 0. + 391 3.9000 0. 0. + 392 3.9100 0. 0. + 393 3.9200 0. 0. + 394 3.9300 0. 0. + 395 3.9400 0. 0. + 396 3.9500 0. 0. + 397 3.9600 0. 0. + 398 3.9700 0. 0. + 399 3.9800 0. 0. + 400 3.9900 0. 0. + 401 4.0000 0. 0. + 402 4.0100 0. 0. + 403 4.0200 0. 0. + 404 4.0300 0. 0. + 405 4.0400 0. 0. + 406 4.0500 0. 0. + 407 4.0600 0. 0. + 408 4.0700 0. 0. + 409 4.0800 0. 0. + 410 4.0900 0. 0. + 411 4.1000 0. 0. + 412 4.1100 0. 0. + 413 4.1200 0. 0. + 414 4.1300 0. 0. + 415 4.1400 0. 0. + 416 4.1500 0. 0. + 417 4.1600 0. 0. + 418 4.1700 0. 0. + 419 4.1800 0. 0. + 420 4.1900 0. 0. + 421 4.2000 0. 0. + 422 4.2100 0. 0. + 423 4.2200 0. 0. + 424 4.2300 0. 0. + 425 4.2400 0. 0. + 426 4.2500 0. 0. + 427 4.2600 0. 0. + 428 4.2700 0. 0. + 429 4.2800 0. 0. + 430 4.2900 0. 0. + 431 4.3000 0. 0. + 432 4.3100 0. 0. + 433 4.3200 0. 0. + 434 4.3300 0. 0. + 435 4.3400 0. 0. + 436 4.3500 0. 0. + 437 4.3600 0. 0. + 438 4.3700 0. 0. + 439 4.3800 0. 0. + 440 4.3900 0. 0. + 441 4.4000 0. 0. + 442 4.4100 0. 0. + 443 4.4200 0. 0. + 444 4.4300 0. 0. + 445 4.4400 0. 0. + 446 4.4500 0. 0. + 447 4.4600 0. 0. + 448 4.4700 0. 0. + 449 4.4800 0. 0. + 450 4.4900 0. 0. + 451 4.5000 0. 0. + 452 4.5100 0. 0. + 453 4.5200 0. 0. + 454 4.5300 0. 0. + 455 4.5400 0. 0. + 456 4.5500 0. 0. + 457 4.5600 0. 0. + 458 4.5700 0. 0. + 459 4.5800 0. 0. + 460 4.5900 0. 0. + 461 4.6000 0. 0. + 462 4.6100 0. 0. + 463 4.6200 0. 0. + 464 4.6300 0. 0. + 465 4.6400 0. 0. + 466 4.6500 0. 0. + 467 4.6600 0. 0. + 468 4.6700 0. 0. + 469 4.6800 0. 0. + 470 4.6900 0. 0. + 471 4.7000 0. 0. + 472 4.7100 0. 0. + 473 4.7200 0. 0. + 474 4.7300 0. 0. + 475 4.7400 0. 0. + 476 4.7500 0. 0. + 477 4.7600 0. 0. + 478 4.7700 0. 0. + 479 4.7800 0. 0. + 480 4.7900 0. 0. + 481 4.8000 0. 0. + 482 4.8100 0. 0. + 483 4.8200 0. 0. + 484 4.8300 0. 0. + 485 4.8400 0. 0. + 486 4.8500 0. 0. + 487 4.8600 0. 0. + 488 4.8700 0. 0. + 489 4.8800 0. 0. + 490 4.8900 0. 0. + 491 4.9000 0. 0. + 492 4.9100 0. 0. + 493 4.9200 0. 0. + 494 4.9300 0. 0. + 495 4.9400 0. 0. + 496 4.9500 0. 0. + 497 4.9600 0. 0. + 498 4.9700 0. 0. + 499 4.9800 0. 0. + 500 4.9900 0. 0. + 501 5.0000 0. 0. + 502 5.0100 0. 0. + 503 5.0200 0. 0. + 504 5.0300 0. 0. + 505 5.0400 0. 0. + 506 5.0500 0. 0. + 507 5.0600 0. 0. + 508 5.0700 0. 0. + 509 5.0800 0. 0. + 510 5.0900 0. 0. + 511 5.1000 0. 0. + 512 5.1100 0. 0. + 513 5.1200 0. 0. + 514 5.1300 0. 0. + 515 5.1400 0. 0. + 516 5.1500 0. 0. + 517 5.1600 0. 0. + 518 5.1700 0. 0. + 519 5.1800 0. 0. + 520 5.1900 0. 0. + 521 5.2000 0. 0. + 522 5.2100 0. 0. + 523 5.2200 0. 0. + 524 5.2300 0. 0. + 525 5.2400 0. 0. + 526 5.2500 0. 0. + 527 5.2600 0. 0. + 528 5.2700 0. 0. + 529 5.2800 0. 0. + 530 5.2900 0. 0. + 531 5.3000 0. 0. + 532 5.3100 0. 0. + 533 5.3200 0. 0. + 534 5.3300 0. 0. + 535 5.3400 0. 0. + 536 5.3500 0. 0. + 537 5.3600 0. 0. + 538 5.3700 0. 0. + 539 5.3800 0. 0. + 540 5.3900 0. 0. + 541 5.4000 0. 0. + 542 5.4100 0. 0. + 543 5.4200 0. 0. + 544 5.4300 0. 0. + 545 5.4400 0. 0. + 546 5.4500 0. 0. + 547 5.4600 0. 0. + 548 5.4700 0. 0. + 549 5.4800 0. 0. + 550 5.4900 0. 0. + 551 5.5000 0. 0. + 552 5.5100 0. 0. + 553 5.5200 0. 0. + 554 5.5300 0. 0. + 555 5.5400 0. 0. + 556 5.5500 0. 0. + 557 5.5600 0. 0. + 558 5.5700 0. 0. + 559 5.5800 0. 0. + 560 5.5900 0. 0. + 561 5.6000 0. 0. + 562 5.6100 0. 0. + 563 5.6200 0. 0. + 564 5.6300 0. 0. + 565 5.6400 0. 0. + 566 5.6500 0. 0. + 567 5.6600 0. 0. + 568 5.6700 0. 0. + 569 5.6800 0. 0. + 570 5.6900 0. 0. + 571 5.7000 0. 0. + 572 5.7100 0. 0. + 573 5.7200 0. 0. + 574 5.7300 0. 0. + 575 5.7400 0. 0. + 576 5.7500 0. 0. + 577 5.7600 0. 0. + 578 5.7700 0. 0. + 579 5.7800 0. 0. + 580 5.7900 0. 0. + 581 5.8000 0. 0. + 582 5.8100 0. 0. + 583 5.8200 0. 0. + 584 5.8300 0. 0. + 585 5.8400 0. 0. + 586 5.8500 0. 0. + 587 5.8600 0. 0. + 588 5.8700 0. 0. + 589 5.8800 0. 0. + 590 5.8900 0. 0. + 591 5.9000 0. 0. + 592 5.9100 0. 0. + 593 5.9200 0. 0. + 594 5.9300 0. 0. + 595 5.9400 0. 0. + 596 5.9500 0. 0. + 597 5.9600 0. 0. + 598 5.9700 0. 0. + 599 5.9800 0. 0. + 600 5.9900 0. 0. + 4 + 1 0.0000000000000E+00 -2.7392696720782E+00 + 2 1.0000000000000E-02 -2.7392215082763E+00 + 3 2.0000000000000E-02 -2.7390768516102E+00 + 4 3.0000000000000E-02 -2.7388358333454E+00 + 5 4.0000000000000E-02 -2.7384985677445E+00 + 6 5.0000000000000E-02 -2.7380652140687E+00 + 7 6.0000000000000E-02 -2.7375359760041E+00 + 8 7.0000000000000E-02 -2.7369111008800E+00 + 9 8.0000000000000E-02 -2.7361908787147E+00 + 10 9.0000000000000E-02 -2.7353756411130E+00 + 11 1.0000000000000E-01 -2.7344657600146E+00 + 12 1.1000000000000E-01 -2.7334616463048E+00 + 13 1.2000000000000E-01 -2.7323637483000E+00 + 14 1.3000000000000E-01 -2.7311725501189E+00 + 15 1.4000000000000E-01 -2.7298885699537E+00 + 16 1.5000000000000E-01 -2.7285123582420E+00 + 17 1.6000000000000E-01 -2.7270444957643E+00 + 18 1.7000000000000E-01 -2.7254855916790E+00 + 19 1.8000000000000E-01 -2.7238362814954E+00 + 20 1.9000000000000E-01 -2.7220972250111E+00 + 21 2.0000000000000E-01 -2.7202691042068E+00 + 22 2.1000000000000E-01 -2.7183526211396E+00 + 23 2.2000000000000E-01 -2.7163484958079E+00 + 24 2.3000000000000E-01 -2.7142574640259E+00 + 25 2.4000000000000E-01 -2.7120802753135E+00 + 26 2.5000000000000E-01 -2.7098176907857E+00 + 27 2.6000000000000E-01 -2.7074704810876E+00 + 28 2.7000000000000E-01 -2.7050394243528E+00 + 29 2.8000000000000E-01 -2.7025253041926E+00 + 30 2.9000000000000E-01 -2.6999289077407E+00 + 31 3.0000000000000E-01 -2.6972510237380E+00 + 32 3.1000000000000E-01 -2.6944924406723E+00 + 33 3.2000000000000E-01 -2.6916539449686E+00 + 34 3.3000000000000E-01 -2.6887363192333E+00 + 35 3.4000000000000E-01 -2.6857403405683E+00 + 36 3.5000000000000E-01 -2.6826667789299E+00 + 37 3.6000000000000E-01 -2.6795163955609E+00 + 38 3.7000000000000E-01 -2.6762899414732E+00 + 39 3.8000000000000E-01 -2.6729881560004E+00 + 40 3.9000000000000E-01 -2.6696117654181E+00 + 41 4.0000000000000E-01 -2.6661614816019E+00 + 42 4.1000000000000E-01 -2.6626380007851E+00 + 43 4.2000000000000E-01 -2.6590420023580E+00 + 44 4.3000000000000E-01 -2.6553741477316E+00 + 45 4.4000000000000E-01 -2.6516350792775E+00 + 46 4.5000000000000E-01 -2.6478254193328E+00 + 47 4.6000000000000E-01 -2.6439457692683E+00 + 48 4.7000000000000E-01 -2.6399967086339E+00 + 49 4.8000000000000E-01 -2.6359787943761E+00 + 50 4.9000000000000E-01 -2.6318925601269E+00 + 51 5.0000000000000E-01 -2.6277385155786E+00 + 52 5.1000000000000E-01 -2.6235171459265E+00 + 53 5.2000000000000E-01 -2.6192289114155E+00 + 54 5.3000000000000E-01 -2.6148742469544E+00 + 55 5.4000000000000E-01 -2.6104535618319E+00 + 56 5.5000000000000E-01 -2.6059672395302E+00 + 57 5.6000000000000E-01 -2.6014156376233E+00 + 58 5.7000000000000E-01 -2.5967990877900E+00 + 59 5.8000000000000E-01 -2.5921178959213E+00 + 60 5.9000000000000E-01 -2.5873723423418E+00 + 61 6.0000000000000E-01 -2.5825626821384E+00 + 62 6.1000000000000E-01 -2.5776891455980E+00 + 63 6.2000000000000E-01 -2.5727519387619E+00 + 64 6.3000000000000E-01 -2.5677512440973E+00 + 65 6.4000000000000E-01 -2.5626872212827E+00 + 66 6.5000000000000E-01 -2.5575600081027E+00 + 67 6.6000000000000E-01 -2.5523697214700E+00 + 68 6.7000000000000E-01 -2.5471164585525E+00 + 69 6.8000000000000E-01 -2.5418002980204E+00 + 70 6.9000000000000E-01 -2.5364213013892E+00 + 71 7.0000000000000E-01 -2.5309795144799E+00 + 72 7.1000000000000E-01 -2.5254749689846E+00 + 73 7.2000000000000E-01 -2.5199076841129E+00 + 74 7.3000000000000E-01 -2.5142776683317E+00 + 75 7.4000000000000E-01 -2.5085849212046E+00 + 76 7.5000000000000E-01 -2.5028294352977E+00 + 77 7.6000000000000E-01 -2.4970111981380E+00 + 78 7.7000000000000E-01 -2.4911301942510E+00 + 79 7.8000000000000E-01 -2.4851864072580E+00 + 80 7.9000000000000E-01 -2.4791798219786E+00 + 81 8.0000000000000E-01 -2.4731104265866E+00 + 82 8.1000000000000E-01 -2.4669782147954E+00 + 83 8.2000000000000E-01 -2.4607831880195E+00 + 84 8.3000000000000E-01 -2.4545253575707E+00 + 85 8.4000000000000E-01 -2.4482047467971E+00 + 86 8.5000000000000E-01 -2.4418213932385E+00 + 87 8.6000000000000E-01 -2.4353753507197E+00 + 88 8.7000000000000E-01 -2.4288666914030E+00 + 89 8.8000000000000E-01 -2.4222955077720E+00 + 90 8.9000000000000E-01 -2.4156619145433E+00 + 91 9.0000000000000E-01 -2.4089660505312E+00 + 92 9.1000000000000E-01 -2.4022080803967E+00 + 93 9.2000000000000E-01 -2.3953881962075E+00 + 94 9.3000000000000E-01 -2.3885066191329E+00 + 95 9.4000000000000E-01 -2.3815636007013E+00 + 96 9.5000000000000E-01 -2.3745594241945E+00 + 97 9.6000000000000E-01 -2.3674944057656E+00 + 98 9.7000000000000E-01 -2.3603688954939E+00 + 99 9.8000000000000E-01 -2.3531832782298E+00 + 100 9.9000000000000E-01 -2.3459379743736E+00 + 101 1.0000000000000E+00 -2.3386334404307E+00 + 102 1.0100000000000E+00 -2.3312701694836E+00 + 103 1.0200000000000E+00 -2.3238486914660E+00 + 104 1.0300000000000E+00 -2.3163695733160E+00 + 105 1.0400000000000E+00 -2.3088334189652E+00 + 106 1.0500000000000E+00 -2.3012408692183E+00 + 107 1.0600000000000E+00 -2.2935926014450E+00 + 108 1.0700000000000E+00 -2.2858893291832E+00 + 109 1.0800000000000E+00 -2.2781318015886E+00 + 110 1.0900000000000E+00 -2.2703208027864E+00 + 111 1.1000000000000E+00 -2.2624571510801E+00 + 112 1.1100000000000E+00 -2.2545416981060E+00 + 113 1.1200000000000E+00 -2.2465753278420E+00 + 114 1.1300000000000E+00 -2.2385589555852E+00 + 115 1.1400000000000E+00 -2.2304935268293E+00 + 116 1.1500000000000E+00 -2.2223800160795E+00 + 117 1.1600000000000E+00 -2.2142194256645E+00 + 118 1.1700000000000E+00 -2.2060127844444E+00 + 119 1.1800000000000E+00 -2.1977611465812E+00 + 120 1.1900000000000E+00 -2.1894655902116E+00 + 121 1.2000000000000E+00 -2.1811272162064E+00 + 122 1.2100000000000E+00 -2.1727471468867E+00 + 123 1.2200000000000E+00 -2.1643265247828E+00 + 124 1.2300000000000E+00 -2.1558665114616E+00 + 125 1.2400000000000E+00 -2.1473682863420E+00 + 126 1.2500000000000E+00 -2.1388330456416E+00 + 127 1.2600000000000E+00 -2.1302620013227E+00 + 128 1.2700000000000E+00 -2.1216563801696E+00 + 129 1.2800000000000E+00 -2.1130174229145E+00 + 130 1.2900000000000E+00 -2.1043463834652E+00 + 131 1.3000000000000E+00 -2.0956445282327E+00 + 132 1.3100000000000E+00 -2.0869131355504E+00 + 133 1.3200000000000E+00 -2.0781534951886E+00 + 134 1.3300000000000E+00 -2.0693669079889E+00 + 135 1.3400000000000E+00 -2.0605546855949E+00 + 136 1.3500000000000E+00 -2.0517181502593E+00 + 137 1.3600000000000E+00 -2.0428586348117E+00 + 138 1.3700000000000E+00 -2.0339774826429E+00 + 139 1.3800000000000E+00 -2.0250760478601E+00 + 140 1.3900000000000E+00 -2.0161556954684E+00 + 141 1.4000000000000E+00 -2.0072178016613E+00 + 142 1.4100000000000E+00 -1.9982637541849E+00 + 143 1.4200000000000E+00 -1.9892949527564E+00 + 144 1.4300000000000E+00 -1.9803128095323E+00 + 145 1.4400000000000E+00 -1.9713187496517E+00 + 146 1.4500000000000E+00 -1.9623142117814E+00 + 147 1.4600000000000E+00 -1.9533006487064E+00 + 148 1.4700000000000E+00 -1.9442795279448E+00 + 149 1.4800000000000E+00 -1.9352523323372E+00 + 150 1.4900000000000E+00 -1.9262205606730E+00 + 151 1.5000000000000E+00 -1.9171857282677E+00 + 152 1.5100000000000E+00 -1.9081493675410E+00 + 153 1.5200000000000E+00 -1.8991130285386E+00 + 154 1.5300000000000E+00 -1.8900782794434E+00 + 155 1.5400000000000E+00 -1.8810467070023E+00 + 156 1.5500000000000E+00 -1.8720199169182E+00 + 157 1.5600000000000E+00 -1.8629995341791E+00 + 158 1.5700000000000E+00 -1.8539872032912E+00 + 159 1.5800000000000E+00 -1.8449845884704E+00 + 160 1.5900000000000E+00 -1.8359933737254E+00 + 161 1.6000000000000E+00 -1.8270152628724E+00 + 162 1.6100000000000E+00 -1.8180519794425E+00 + 163 1.6200000000000E+00 -1.8091052665206E+00 + 164 1.6300000000000E+00 -1.8001768864746E+00 + 165 1.6400000000000E+00 -1.7912686205786E+00 + 166 1.6500000000000E+00 -1.7823822685659E+00 + 167 1.6600000000000E+00 -1.7735196480544E+00 + 168 1.6700000000000E+00 -1.7646825938868E+00 + 169 1.6800000000000E+00 -1.7558729573566E+00 + 170 1.6900000000000E+00 -1.7470926053490E+00 + 171 1.7000000000000E+00 -1.7383434193649E+00 + 172 1.7100000000000E+00 -1.7296272944353E+00 + 173 1.7200000000000E+00 -1.7209461379579E+00 + 174 1.7300000000000E+00 -1.7123018684072E+00 + 175 1.7400000000000E+00 -1.7036964139401E+00 + 176 1.7500000000000E+00 -1.6951317109239E+00 + 177 1.7600000000000E+00 -1.6866097023351E+00 + 178 1.7700000000000E+00 -1.6781323360738E+00 + 179 1.7800000000000E+00 -1.6697015631729E+00 + 180 1.7900000000000E+00 -1.6613193359162E+00 + 181 1.8000000000000E+00 -1.6529876058918E+00 + 182 1.8100000000000E+00 -1.6447083218923E+00 + 183 1.8200000000000E+00 -1.6364834271738E+00 + 184 1.8300000000000E+00 -1.6283148603816E+00 + 185 1.8400000000000E+00 -1.6202045298086E+00 + 186 1.8500000000000E+00 -1.6121542447919E+00 + 187 1.8600000000000E+00 -1.6041656615430E+00 + 188 1.8700000000000E+00 -1.5962402808528E+00 + 189 1.8800000000000E+00 -1.5883794485976E+00 + 190 1.8900000000000E+00 -1.5805843494204E+00 + 191 1.9000000000000E+00 -1.5728560058728E+00 + 192 1.9100000000000E+00 -1.5651953391874E+00 + 193 1.9200000000000E+00 -1.5576031405110E+00 + 194 1.9300000000000E+00 -1.5500783944914E+00 + 195 1.9400000000000E+00 -1.5426169004064E+00 + 196 1.9500000000000E+00 -1.5352137799514E+00 + 197 1.9600000000000E+00 -1.5278672652558E+00 + 198 1.9700000000000E+00 -1.5205758106563E+00 + 199 1.9800000000000E+00 -1.5133380662266E+00 + 200 1.9900000000000E+00 -1.5061540435633E+00 + 201 2.0000000000000E+00 -1.4990236677885E+00 + 202 2.0100000000000E+00 -1.4919461982952E+00 + 203 2.0200000000000E+00 -1.4849213354008E+00 + 204 2.0300000000000E+00 -1.4779486183207E+00 + 205 2.0400000000000E+00 -1.4710275932847E+00 + 206 2.0500000000000E+00 -1.4641578020526E+00 + 207 2.0600000000000E+00 -1.4573387805689E+00 + 208 2.0700000000000E+00 -1.4505700646711E+00 + 209 2.0800000000000E+00 -1.4438511924657E+00 + 210 2.0900000000000E+00 -1.4371817067600E+00 + 211 2.1000000000000E+00 -1.4305611570724E+00 + 212 2.1100000000000E+00 -1.4239891012947E+00 + 213 2.1200000000000E+00 -1.4174651070373E+00 + 214 2.1300000000000E+00 -1.4109887526934E+00 + 215 2.1400000000000E+00 -1.4045596282553E+00 + 216 2.1500000000000E+00 -1.3981773359026E+00 + 217 2.1600000000000E+00 -1.3918414903981E+00 + 218 2.1700000000000E+00 -1.3855517193118E+00 + 219 2.1800000000000E+00 -1.3793076630944E+00 + 220 2.1900000000000E+00 -1.3731089750205E+00 + 221 2.2000000000000E+00 -1.3669553210221E+00 + 222 2.2100000000000E+00 -1.3608463794260E+00 + 223 2.2200000000000E+00 -1.3547818406103E+00 + 224 2.2300000000000E+00 -1.3487614065950E+00 + 225 2.2400000000000E+00 -1.3427847905756E+00 + 226 2.2500000000000E+00 -1.3368517164110E+00 + 227 2.2600000000000E+00 -1.3309619180764E+00 + 228 2.2700000000000E+00 -1.3251151390869E+00 + 229 2.2800000000000E+00 -1.3193111318998E+00 + 230 2.2900000000000E+00 -1.3135496573012E+00 + 231 2.3000000000000E+00 -1.3078304837842E+00 + 232 2.3100000000000E+00 -1.3021533869206E+00 + 233 2.3200000000000E+00 -1.2965181487319E+00 + 234 2.3300000000000E+00 -1.2909245570619E+00 + 235 2.3400000000000E+00 -1.2853724049561E+00 + 236 2.3500000000000E+00 -1.2798614900470E+00 + 237 2.3600000000000E+00 -1.2743916139510E+00 + 238 2.3700000000000E+00 -1.2689625816765E+00 + 239 2.3800000000000E+00 -1.2635742010459E+00 + 240 2.3900000000000E+00 -1.2582262821321E+00 + 241 2.4000000000000E+00 -1.2529186367120E+00 + 242 2.4100000000000E+00 -1.2476510777363E+00 + 243 2.4200000000000E+00 -1.2424234188178E+00 + 244 2.4300000000000E+00 -1.2372354737392E+00 + 245 2.4400000000000E+00 -1.2320870559789E+00 + 246 2.4500000000000E+00 -1.2269779782581E+00 + 247 2.4600000000000E+00 -1.2219080521082E+00 + 248 2.4700000000000E+00 -1.2168770874593E+00 + 249 2.4800000000000E+00 -1.2118848922500E+00 + 250 2.4900000000000E+00 -1.2069312720584E+00 + 251 2.5000000000000E+00 -1.2020160297568E+00 + 252 2.5100000000000E+00 -1.1971389651873E+00 + 253 2.5200000000000E+00 -1.1922998748602E+00 + 254 2.5300000000000E+00 -1.1874985516761E+00 + 255 2.5400000000000E+00 -1.1827347846701E+00 + 256 2.5500000000000E+00 -1.1780083587793E+00 + 257 2.5600000000000E+00 -1.1733190546339E+00 + 258 2.5700000000000E+00 -1.1686666483712E+00 + 259 2.5800000000000E+00 -1.1640509114734E+00 + 260 2.5900000000000E+00 -1.1594716106279E+00 + 261 2.6000000000000E+00 -1.1549285076122E+00 + 262 2.6100000000000E+00 -1.1504213592006E+00 + 263 2.6200000000000E+00 -1.1459499170948E+00 + 264 2.6300000000000E+00 -1.1415139278775E+00 + 265 2.6400000000000E+00 -1.1371131329881E+00 + 266 2.6500000000000E+00 -1.1327472687211E+00 + 267 2.6600000000000E+00 -1.1284160662466E+00 + 268 2.6700000000000E+00 -1.1241192516519E+00 + 269 2.6800000000000E+00 -1.1198565460052E+00 + 270 2.6900000000000E+00 -1.1156276654393E+00 + 271 2.7000000000000E+00 -1.1114323212554E+00 + 272 2.7100000000000E+00 -1.1072702200469E+00 + 273 2.7200000000000E+00 -1.1031410638414E+00 + 274 2.7300000000000E+00 -1.0990445502613E+00 + 275 2.7400000000000E+00 -1.0949803727018E+00 + 276 2.7500000000000E+00 -1.0909482205245E+00 + 277 2.7600000000000E+00 -1.0869477792676E+00 + 278 2.7700000000000E+00 -1.0829787308702E+00 + 279 2.7800000000000E+00 -1.0790407539110E+00 + 280 2.7900000000000E+00 -1.0751335238584E+00 + 281 2.8000000000000E+00 -1.0712567133333E+00 + 282 2.8100000000000E+00 -1.0674099923826E+00 + 283 2.8200000000000E+00 -1.0635930287616E+00 + 284 2.8300000000000E+00 -1.0598054882244E+00 + 285 2.8400000000000E+00 -1.0560470348224E+00 + 286 2.8500000000000E+00 -1.0523173312087E+00 + 287 2.8600000000000E+00 -1.0486160389468E+00 + 288 2.8700000000000E+00 -1.0449428188234E+00 + 289 2.8800000000000E+00 -1.0412973311637E+00 + 290 2.8900000000000E+00 -1.0376792361481E+00 + 291 2.9000000000000E+00 -1.0340881941293E+00 + 292 2.9100000000000E+00 -1.0305238659480E+00 + 293 2.9200000000000E+00 -1.0269859132470E+00 + 294 2.9300000000000E+00 -1.0234739987826E+00 + 295 2.9400000000000E+00 -1.0199877867311E+00 + 296 2.9500000000000E+00 -1.0165269429903E+00 + 297 2.9600000000000E+00 -1.0130911354756E+00 + 298 2.9700000000000E+00 -1.0096800344086E+00 + 299 2.9800000000000E+00 -1.0062933125969E+00 + 300 2.9900000000000E+00 -1.0029306457071E+00 + 301 3.0000000000000E+00 -9.9959171252634E-01 + 302 3.0100000000000E+00 -9.9627619521478E-01 + 303 3.0200000000000E+00 -9.9298377954643E-01 + 304 3.0300000000000E+00 -9.8971415513869E-01 + 305 3.0400000000000E+00 -9.8646701566985E-01 + 306 3.0500000000000E+00 -9.8324205908380E-01 + 307 3.0600000000000E+00 -9.8003898778169E-01 + 308 3.0700000000000E+00 -9.7685750880018E-01 + 309 3.0800000000000E+00 -9.7369733397583E-01 + 310 3.0900000000000E+00 -9.7055818009581E-01 + 311 3.1000000000000E+00 -9.6743976903398E-01 + 312 3.1100000000000E+00 -9.6434182787269E-01 + 313 3.1200000000000E+00 -9.6126408901037E-01 + 314 3.1300000000000E+00 -9.5820629025478E-01 + 315 3.1400000000000E+00 -9.5516817490141E-01 + 316 3.1500000000000E+00 -9.5214949179765E-01 + 317 3.1600000000000E+00 -9.4914999539334E-01 + 318 3.1700000000000E+00 -9.4616944577760E-01 + 319 3.1800000000000E+00 -9.4320760869717E-01 + 320 3.1900000000000E+00 -9.4026425556509E-01 + 321 3.2000000000000E+00 -9.3733916347478E-01 + 322 3.2100000000000E+00 -9.3443211517651E-01 + 323 3.2200000000000E+00 -9.3154289900027E-01 + 324 3.2300000000000E+00 -9.2867130883439E-01 + 325 3.2400000000000E+00 -9.2581714414478E-01 + 326 3.2500000000000E+00 -9.2298020988018E-01 + 327 3.2600000000000E+00 -9.2016031633082E-01 + 328 3.2700000000000E+00 -9.1735727907065E-01 + 329 3.2800000000000E+00 -9.1457091889968E-01 + 330 3.2900000000000E+00 -9.1180106172571E-01 + 331 3.3000000000000E+00 -9.0904753844164E-01 + 332 3.3100000000000E+00 -9.0631018481175E-01 + 333 3.3200000000000E+00 -9.0358884134703E-01 + 334 3.3300000000000E+00 -9.0088335317121E-01 + 335 3.3400000000000E+00 -8.9819356988200E-01 + 336 3.3500000000000E+00 -8.9551934540733E-01 + 337 3.3600000000000E+00 -8.9286053785672E-01 + 338 3.3700000000000E+00 -8.9021700936879E-01 + 339 3.3800000000000E+00 -8.8758862595533E-01 + 340 3.3900000000000E+00 -8.8497525734261E-01 + 341 3.4000000000000E+00 -8.8237677681034E-01 + 342 3.4100000000000E+00 -8.7979306102931E-01 + 343 3.4200000000000E+00 -8.7722398989801E-01 + 344 3.4300000000000E+00 -8.7466944637868E-01 + 345 3.4400000000000E+00 -8.7212931633355E-01 + 346 3.4500000000000E+00 -8.6960348836191E-01 + 347 3.4600000000000E+00 -8.6709185363832E-01 + 348 3.4700000000000E+00 -8.6459430575260E-01 + 349 3.4800000000000E+00 -8.6211074055181E-01 + 350 3.4900000000000E+00 -8.5964105598529E-01 + 351 3.5000000000000E+00 -8.5718515195256E-01 + 352 3.5100000000000E+00 -8.5474293015498E-01 + 353 3.5200000000000E+00 -8.5231429395122E-01 + 354 3.5300000000000E+00 -8.4989914821718E-01 + 355 3.5400000000000E+00 -8.4749739921054E-01 + 356 3.5500000000000E+00 -8.4510895444038E-01 + 357 3.5600000000000E+00 -8.4273372254212E-01 + 358 3.5700000000000E+00 -8.4037161315801E-01 + 359 3.5800000000000E+00 -8.3802253682354E-01 + 360 3.5900000000000E+00 -8.3568640485969E-01 + 361 3.6000000000000E+00 -8.3336312927172E-01 + 362 3.6100000000000E+00 -8.3105262265391E-01 + 363 3.6200000000000E+00 -8.2875479810132E-01 + 364 3.6300000000000E+00 -8.2646956912769E-01 + 365 3.6400000000000E+00 -8.2419684959032E-01 + 366 3.6500000000000E+00 -8.2193655362146E-01 + 367 3.6600000000000E+00 -8.1968859556651E-01 + 368 3.6700000000000E+00 -8.1745288992889E-01 + 369 3.6800000000000E+00 -8.1522935132148E-01 + 370 3.6900000000000E+00 -8.1301789442483E-01 + 371 3.7000000000000E+00 -8.1081843395154E-01 + 372 3.7100000000000E+00 -8.0863088461730E-01 + 373 3.7200000000000E+00 -8.0645516111781E-01 + 374 3.7300000000000E+00 -8.0429117811201E-01 + 375 3.7400000000000E+00 -8.0213885021080E-01 + 376 3.7500000000000E+00 -7.9999809197169E-01 + 377 3.7600000000000E+00 -7.9786881789860E-01 + 378 3.7700000000000E+00 -7.9575094244686E-01 + 379 3.7800000000000E+00 -7.9364438003298E-01 + 380 3.7900000000000E+00 -7.9154904504897E-01 + 381 3.8000000000000E+00 -7.8946485188102E-01 + 382 3.8100000000000E+00 -7.8739171493197E-01 + 383 3.8200000000000E+00 -7.8532954864754E-01 + 384 3.8300000000000E+00 -7.8327826754575E-01 + 385 3.8400000000000E+00 -7.8123778624929E-01 + 386 3.8500000000000E+00 -7.7920801952063E-01 + 387 3.8600000000000E+00 -7.7718888229928E-01 + 388 3.8700000000000E+00 -7.7518028974105E-01 + 389 3.8800000000000E+00 -7.7318215725890E-01 + 390 3.8900000000000E+00 -7.7119440056505E-01 + 391 3.9000000000000E+00 -7.6921693571407E-01 + 392 3.9100000000000E+00 -7.6724967914646E-01 + 393 3.9200000000000E+00 -7.6529254773266E-01 + 394 3.9300000000000E+00 -7.6334545881692E-01 + 395 3.9400000000000E+00 -7.6140833026093E-01 + 396 3.9500000000000E+00 -7.5948108048687E-01 + 397 3.9600000000000E+00 -7.5756362851946E-01 + 398 3.9700000000000E+00 -7.5565589402712E-01 + 399 3.9800000000000E+00 -7.5375779736145E-01 + 400 3.9900000000000E+00 -7.5186925959541E-01 + 401 4.0000000000000E+00 -7.4999020255949E-01 + 402 4.0100000000000E+00 -7.4812054887597E-01 + 403 4.0200000000000E+00 -7.4626022199115E-01 + 404 4.0300000000000E+00 -7.4440914620490E-01 + 405 4.0400000000000E+00 -7.4256724669826E-01 + 406 4.0500000000000E+00 -7.4073444955798E-01 + 407 4.0600000000000E+00 -7.3891068179876E-01 + 408 4.0700000000000E+00 -7.3709587138264E-01 + 409 4.0800000000000E+00 -7.3528994723541E-01 + 410 4.0900000000000E+00 -7.3349283926065E-01 + 411 4.1000000000000E+00 -7.3170447835033E-01 + 412 4.1100000000000E+00 -7.2992479639306E-01 + 413 4.1200000000000E+00 -7.2815372627921E-01 + 414 4.1300000000000E+00 -7.2639120190322E-01 + 415 4.1400000000000E+00 -7.2463715816354E-01 + 416 4.1500000000000E+00 -7.2289153095920E-01 + 417 4.1600000000000E+00 -7.2115425718404E-01 + 418 4.1700000000000E+00 -7.1942527471858E-01 + 419 4.1800000000000E+00 -7.1770452241953E-01 + 420 4.1900000000000E+00 -7.1599194010733E-01 + 421 4.2000000000000E+00 -7.1428746855019E-01 + 422 4.2100000000000E+00 -7.1259104944647E-01 + 423 4.2200000000000E+00 -7.1090262540564E-01 + 424 4.2300000000000E+00 -7.0922213992759E-01 + 425 4.2400000000000E+00 -7.0754953738037E-01 + 426 4.2500000000000E+00 -7.0588476297565E-01 + 427 4.2600000000000E+00 -7.0422776274322E-01 + 428 4.2700000000000E+00 -7.0257848350450E-01 + 429 4.2800000000000E+00 -7.0093687284496E-01 + 430 4.2900000000000E+00 -6.9930287908582E-01 + 431 4.3000000000000E+00 -6.9767645125496E-01 + 432 4.3100000000000E+00 -6.9605753905740E-01 + 433 4.3200000000000E+00 -6.9444609284538E-01 + 434 4.3300000000000E+00 -6.9284206358849E-01 + 435 4.3400000000000E+00 -6.9124540284342E-01 + 436 4.3500000000000E+00 -6.8965606272425E-01 + 437 4.3600000000000E+00 -6.8807399587271E-01 + 438 4.3700000000000E+00 -6.8649915542902E-01 + 439 4.3800000000000E+00 -6.8493149500333E-01 + 440 4.3900000000000E+00 -6.8337096864764E-01 + 441 4.4000000000000E+00 -6.8181753082872E-01 + 442 4.4100000000000E+00 -6.8027113640195E-01 + 443 4.4200000000000E+00 -6.7873174058593E-01 + 444 4.4300000000000E+00 -6.7719929893858E-01 + 445 4.4400000000000E+00 -6.7567376733412E-01 + 446 4.4500000000000E+00 -6.7415510194144E-01 + 447 4.4600000000000E+00 -6.7264325920395E-01 + 448 4.4700000000000E+00 -6.7113819582051E-01 + 449 4.4800000000000E+00 -6.6963986872814E-01 + 450 4.4900000000000E+00 -6.6814823508609E-01 + 451 4.5000000000000E+00 -6.6666325226126E-01 + 452 4.5100000000000E+00 -6.6518487781552E-01 + 453 4.5200000000000E+00 -6.6371306949426E-01 + 454 4.5300000000000E+00 -6.6224778521659E-01 + 455 4.5400000000000E+00 -6.6078898306729E-01 + 456 4.5500000000000E+00 -6.5933662128985E-01 + 457 4.5600000000000E+00 -6.5789065828148E-01 + 458 4.5700000000000E+00 -6.5645105258944E-01 + 459 4.5800000000000E+00 -6.5501776290853E-01 + 460 4.5900000000000E+00 -6.5359074808053E-01 + 461 4.6000000000000E+00 -6.5216996709450E-01 + 462 4.6100000000000E+00 -6.5075537908853E-01 + 463 4.6200000000000E+00 -6.4934694335288E-01 + 464 4.6300000000000E+00 -6.4794461933400E-01 + 465 4.6400000000000E+00 -6.4654836663979E-01 + 466 4.6500000000000E+00 -6.4515814504589E-01 + 467 4.6600000000000E+00 -6.4377391450273E-01 + 468 4.6700000000000E+00 -6.4239563514361E-01 + 469 4.6800000000000E+00 -6.4102326729343E-01 + 470 4.6900000000000E+00 -6.3965677147801E-01 + 471 4.7000000000000E+00 -6.3829610843415E-01 + 472 4.7100000000000E+00 -6.3694123912003E-01 + 473 4.7200000000000E+00 -6.3559212472604E-01 + 474 4.7300000000000E+00 -6.3424872668589E-01 + 475 4.7400000000000E+00 -6.3291100668792E-01 + 476 4.7500000000000E+00 -6.3157892668660E-01 + 477 4.7600000000000E+00 -6.3025244891382E-01 + 478 4.7700000000000E+00 -6.2893153589043E-01 + 479 4.7800000000000E+00 -6.2761615043734E-01 + 480 4.7900000000000E+00 -6.2630625568650E-01 + 481 4.8000000000000E+00 -6.2500181509166E-01 + 482 4.8100000000000E+00 -6.2370279243859E-01 + 483 4.8200000000000E+00 -6.2240915185482E-01 + 484 4.8300000000000E+00 -6.2112085781907E-01 + 485 4.8400000000000E+00 -6.1983787516985E-01 + 486 4.8500000000000E+00 -6.1856016911342E-01 + 487 4.8600000000000E+00 -6.1728770523141E-01 + 488 4.8700000000000E+00 -6.1602044948715E-01 + 489 4.8800000000000E+00 -6.1475836823152E-01 + 490 4.8900000000000E+00 -6.1350142820814E-01 + 491 4.9000000000000E+00 -6.1224959655726E-01 + 492 4.9100000000000E+00 -6.1100284081904E-01 + 493 4.9200000000000E+00 -6.0976112893613E-01 + 494 4.9300000000000E+00 -6.0852442925484E-01 + 495 4.9400000000000E+00 -6.0729271052573E-01 + 496 4.9500000000000E+00 -6.0606594190339E-01 + 497 4.9600000000000E+00 -6.0484409294492E-01 + 498 4.9700000000000E+00 -6.0362713360775E-01 + 499 4.9800000000000E+00 -6.0241503424667E-01 + 500 4.9900000000000E+00 -6.0120776560965E-01 + 501 5.0000000000000E+00 -6.0000529883309E-01 + 502 5.0100000000000E+00 -5.9880760543625E-01 + 503 5.0200000000000E+00 -5.9761465731463E-01 + 504 5.0300000000000E+00 -5.9642642673287E-01 + 505 5.0400000000000E+00 -5.9524288631693E-01 + 506 5.0500000000000E+00 -5.9406400904534E-01 + 507 5.0600000000000E+00 -5.9288976824010E-01 + 508 5.0700000000000E+00 -5.9172013755699E-01 + 509 5.0800000000000E+00 -5.9055509097514E-01 + 510 5.0900000000000E+00 -5.8939460278640E-01 + 511 5.1000000000000E+00 -5.8823864758417E-01 + 512 5.1100000000000E+00 -5.8708720025193E-01 + 513 5.1200000000000E+00 -5.8594023595138E-01 + 514 5.1300000000000E+00 -5.8479773011052E-01 + 515 5.1400000000000E+00 -5.8365965841143E-01 + 516 5.1500000000000E+00 -5.8252599677797E-01 + 517 5.1600000000000E+00 -5.8139672136343E-01 + 518 5.1700000000000E+00 -5.8027180853819E-01 + 519 5.1800000000000E+00 -5.7915123487751E-01 + 520 5.1900000000000E+00 -5.7803497714924E-01 + 521 5.2000000000000E+00 -5.7692301230198E-01 + 522 5.2100000000000E+00 -5.7581531745331E-01 + 523 5.2200000000000E+00 -5.7471186987819E-01 + 524 5.2300000000000E+00 -5.7361264699798E-01 + 525 5.2400000000000E+00 -5.7251762636965E-01 + 526 5.2500000000000E+00 -5.7142678567527E-01 + 527 5.2600000000000E+00 -5.7034010271228E-01 + 528 5.2700000000000E+00 -5.6925755538413E-01 + 529 5.2800000000000E+00 -5.6817912169119E-01 + 530 5.2900000000000E+00 -5.6710477972264E-01 + 531 5.3000000000000E+00 -5.6603450769755E-01 + 532 5.3100000000000E+00 -5.6496828381550E-01 + 533 5.3200000000000E+00 -5.6390608629628E-01 + 534 5.3300000000000E+00 -5.6284789300507E-01 + 535 5.3400000000000E+00 -5.6179368248202E-01 + 536 5.3500000000000E+00 -5.6074343505167E-01 + 537 5.3600000000000E+00 -5.5969712944247E-01 + 538 5.3700000000000E+00 -5.5865474321284E-01 + 539 5.3800000000000E+00 -5.5761625301557E-01 + 540 5.3900000000000E+00 -5.5658163468224E-01 + 541 5.4000000000000E+00 -5.5555089392050E-01 + 542 5.4100000000000E+00 -5.5452395943853E-01 + 543 5.4200000000000E+00 -5.5350080313175E-01 + 544 5.4300000000000E+00 -5.5248134013012E-01 + 545 5.4400000000000E+00 -5.5146573921212E-01 + 546 5.4500000000000E+00 -5.5045418308968E-01 + 547 5.4600000000000E+00 -5.4944687023909E-01 + 548 5.4700000000000E+00 -5.4844370752474E-01 + 549 5.4800000000000E+00 -5.4744425961923E-01 + 550 5.4900000000000E+00 -5.4644815372931E-01 + 551 5.5000000000000E+00 -5.4545503046859E-01 + 552 5.5100000000000E+00 -5.4446513801899E-01 + 553 5.5200000000000E+00 -5.4347861835718E-01 + 554 5.5300000000000E+00 -5.4249576056366E-01 + 555 5.5400000000000E+00 -5.4151649835681E-01 + 556 5.5500000000000E+00 -5.4054080508591E-01 + 557 5.5600000000000E+00 -5.3956861805896E-01 + 558 5.5700000000000E+00 -5.3859991077764E-01 + 559 5.5800000000000E+00 -5.3763467829585E-01 + 560 5.5900000000000E+00 -5.3667289962066E-01 + 561 5.6000000000000E+00 -5.3571455509590E-01 + 562 5.6100000000000E+00 -5.3475962530155E-01 + 563 5.6200000000000E+00 -5.3380809255937E-01 + 564 5.6300000000000E+00 -5.3285994139474E-01 + 565 5.6400000000000E+00 -5.3191515276373E-01 + 566 5.6500000000000E+00 -5.3097370863533E-01 + 567 5.6600000000000E+00 -5.3003559116270E-01 + 568 5.6700000000000E+00 -5.2910078271200E-01 + 569 5.6800000000000E+00 -5.2816926585904E-01 + 570 5.6900000000000E+00 -5.2724102324858E-01 + 571 5.7000000000000E+00 -5.2631603764719E-01 + 572 5.7100000000000E+00 -5.2539429194215E-01 + 573 5.7200000000000E+00 -5.2447576914044E-01 + 574 5.7300000000000E+00 -5.2356045236767E-01 + 575 5.7400000000000E+00 -5.2264832486706E-01 + 576 5.7500000000000E+00 -5.2173936999839E-01 + 577 5.7600000000000E+00 -5.2083357123701E-01 + 578 5.7700000000000E+00 -5.1993091217284E-01 + 579 5.7800000000000E+00 -5.1903137650938E-01 + 580 5.7900000000000E+00 -5.1813494806270E-01 + 581 5.8000000000000E+00 -5.1724161076053E-01 + 582 5.8100000000000E+00 -5.1635134864122E-01 + 583 5.8200000000000E+00 -5.1546414585287E-01 + 584 5.8300000000000E+00 -5.1457998665233E-01 + 585 5.8400000000000E+00 -5.1369885540430E-01 + 586 5.8500000000000E+00 -5.1282073658037E-01 + 587 5.8600000000000E+00 -5.1194561475815E-01 + 588 5.8700000000000E+00 -5.1107347462036E-01 + 589 5.8800000000000E+00 -5.1020430095392E-01 + 590 5.8900000000000E+00 -5.0933807864908E-01 + 591 5.9000000000000E+00 -5.0847479269853E-01 + 592 5.9100000000000E+00 -5.0761442819654E-01 + 593 5.9200000000000E+00 -5.0675697033810E-01 + 594 5.9300000000000E+00 -5.0590240441809E-01 + 595 5.9400000000000E+00 -5.0505071583041E-01 + 596 5.9500000000000E+00 -5.0420189006715E-01 + 597 5.9600000000000E+00 -5.0335591271779E-01 + 598 5.9700000000000E+00 -5.0251276946837E-01 + 599 5.9800000000000E+00 -5.0167244610069E-01 + 600 5.9900000000000E+00 -5.0083492849148E-01 + 1 0.0000000000000E+00 1.7279395960699E+00 -2.8544944186137E-12 -3.2818961903209E+00 4.8721007228636E-09 1.7511699882688E+01 + 2 1.0000000000000E-02 1.7277755085569E+00 -3.2816043408479E-02 -3.2810206661771E+00 1.7509264726253E-01 1.7504391709746E+01 + 3 2.0000000000000E-02 1.7272833335637E+00 -6.5614578770270E-02 -3.2783948246224E+00 3.5003912808222E-01 1.7482470752039E+01 + 4 3.0000000000000E-02 1.7264633336563E+00 -9.8378112654101E-02 -3.2740208575596E+00 5.2469343636479E-01 1.7445962547257E+01 + 5 4.0000000000000E-02 1.7253159462011E+00 -1.3108918084313E-01 -3.2679024154750E+00 6.9890988671178E-01 1.7394907182277E+01 + 6 5.0000000000000E-02 1.7238417829997E+00 -1.6373036290264E-01 -3.2600446034375E+00 8.7254327476546E-01 1.7329360778298E+01 + 7 6.0000000000000E-02 1.7220416297787E+00 -1.9628429669857E-01 -3.2504539754862E+00 1.0454490375499E+00 1.7249395490412E+01 + 8 7.0000000000000E-02 1.7199164455342E+00 -2.2873369285270E-01 -3.2391385274152E+00 1.2174834138074E+00 1.7155099507047E+01 + 9 8.0000000000000E-02 1.7174673617326E+00 -2.6106134911744E-01 -3.2261076879614E+00 1.3885035994561E+00 1.7046578534734E+01 + 10 9.0000000000000E-02 1.7146956813672E+00 -2.9325016465516E-01 -3.2113723085159E+00 1.5583679000355E+00 1.6923941467602E+01 + 11 1.0000000000000E-01 1.7116028778738E+00 -3.2528315420610E-01 -3.1949446511539E+00 1.7269358913963E+00 1.6787337233507E+01 + 12 1.1000000000000E-01 1.7081905939044E+00 -3.5714346212935E-01 -3.1768383752049E+00 1.8940685761918E+00 1.6636908220664E+01 + 13 1.2000000000000E-01 1.7044606399612E+00 -3.8881437630184E-01 -3.1570685222802E+00 2.0596285218338E+00 1.6472818769762E+01 + 14 1.3000000000000E-01 1.7004149928927E+00 -4.2027934185997E-01 -3.1356514997952E+00 2.2234800218683E+00 1.6295250445783E+01 + 15 1.4000000000000E-01 1.6960557942533E+00 -4.5152197476912E-01 -3.1126050630123E+00 2.3854892383693E+00 1.6104396271646E+01 + 16 1.5000000000000E-01 1.6913853485275E+00 -4.8252607520624E-01 -3.0879482956304E+00 2.5455243462616E+00 1.5900464125300E+01 + 17 1.6000000000000E-01 1.6864061212222E+00 -5.1327564074121E-01 -3.0617015889424E+00 2.7034556748487E+00 1.5683678271318E+01 + 18 1.7000000000000E-01 1.6811207368274E+00 -5.4375487930266E-01 -3.0338866195867E+00 2.8591558485407E+00 1.5454273855205E+01 + 19 1.8000000000000E-01 1.6755319766489E+00 -5.7394822191450E-01 -3.0045263259302E+00 3.0124999201775E+00 1.5212500663901E+01 + 20 1.9000000000000E-01 1.6696427765145E+00 -6.0384033518952E-01 -2.9736448831054E+00 3.1633655051998E+00 1.4958621318761E+01 + 21 2.0000000000000E-01 1.6634562243569E+00 -6.3341613356669E-01 -2.9412676767408E+00 3.3116329103103E+00 1.4692911643111E+01 + 22 2.1000000000000E-01 1.6569755576755E+00 -6.6266079127954E-01 -2.9074212754135E+00 3.4571852595225E+00 1.4415659163687E+01 + 23 2.2000000000000E-01 1.6502041608793E+00 -6.9155975404264E-01 -2.8721334018672E+00 3.5999086157797E+00 1.4127163916154E+01 + 24 2.3000000000000E-01 1.6431455625152E+00 -7.2009875044444E-01 -2.8354329030273E+00 3.7396920990542E+00 1.3827737408366E+01 + 25 2.4000000000000E-01 1.6358034323836E+00 -7.4826380303420E-01 -2.7973497188556E+00 3.8764280007586E+00 1.3517702277403E+01 + 26 2.5000000000000E-01 1.6281815785446E+00 -7.7604123909205E-01 -2.7579148500858E+00 4.0100118931118E+00 1.3197391992817E+01 + 27 2.6000000000000E-01 1.6202839442182E+00 -8.0341770107078E-01 -2.7171603248804E+00 4.1403427353750E+00 1.2867150372172E+01 + 28 2.7000000000000E-01 1.6121146045816E+00 -8.3038015669916E-01 -2.6751191644536E+00 4.2673229744841E+00 1.2527331138024E+01 + 29 2.8000000000000E-01 1.6036777634678E+00 -8.5691590873639E-01 -2.6318253477047E+00 4.3908586420356E+00 1.2178297364083E+01 + 30 2.9000000000000E-01 1.5949777499675E+00 -8.8301260436818E-01 -2.5873137749091E+00 4.5108594462284E+00 1.1820421195941E+01 + 31 3.0000000000000E-01 1.5860190149399E+00 -9.0865824423522E-01 -2.5416202305121E+00 4.6272388589839E+00 1.1454083180239E+01 + 32 3.1000000000000E-01 1.5768061274340E+00 -9.3384119108526E-01 -2.4947813450764E+00 4.7399141983450E+00 1.1079671910534E+01 + 33 3.2000000000000E-01 1.5673437710265E+00 -9.5855017804073E-01 -2.4468345564295E+00 4.8488067056616E+00 1.0697583388456E+01 + 34 3.3000000000000E-01 1.5576367400778E+00 -9.8277431647396E-01 -2.3978180700645E+00 4.9538416180730E+00 1.0308220652945E+01 + 35 3.4000000000000E-01 1.5476899359121E+00 -1.0065031034829E+00 -2.3477708188424E+00 5.0549482356550E+00 9.9119931742047E+00 + 36 3.5000000000000E-01 1.5375083629243E+00 -1.0297264289606E+00 -2.2967324220495E+00 5.1520599832132E+00 9.5093163632242E+00 + 37 3.6000000000000E-01 1.5270971246186E+00 -1.0524345822522E+00 -2.2447431438611E+00 5.2451144670147E+00 9.1006109783399E+00 + 38 3.7000000000000E-01 1.5164614195822E+00 -1.0746182583942E+00 -2.1918438512667E+00 5.3340535261730E+00 8.6863027433706E+00 + 39 3.8000000000000E-01 1.5056065373991E+00 -1.0962685639295E+00 -2.1380759715071E+00 5.4188232784870E+00 8.2668216161016E+00 + 40 3.9000000000000E-01 1.4945378545077E+00 -1.1173770222961E+00 -2.0834814490801E+00 5.4993741610460E+00 7.8426013670494E+00 + 41 4.0000000000000E-01 1.4832608300068E+00 -1.1379355787824E+00 -2.0281027023681E+00 5.5756609652080E+00 7.4140790115376E+00 + 42 4.1000000000000E-01 1.4717810014139E+00 -1.1579366050482E+00 -1.9719825799427E+00 5.6476428662860E+00 6.9816942233095E+00 + 43 4.2000000000000E-01 1.4601039803811E+00 -1.1773729032069E+00 -1.9151643166005E+00 5.7152834474953E+00 6.5458888249862E+00 + 44 4.3000000000000E-01 1.4482354483714E+00 -1.1962377094669E+00 -1.8576914891863E+00 5.7785507186540E+00 6.1071062157007E+00 + 45 4.4000000000000E-01 1.4361811523020E+00 -1.2145246973307E+00 -1.7996079722571E+00 5.8374171291549E+00 5.6657908228483E+00 + 46 4.5000000000000E-01 1.4239469001567E+00 -1.2322279803499E+00 -1.7409578936446E+00 5.8918595755597E+00 5.2223875580362E+00 + 47 4.6000000000000E-01 1.4115385565741E+00 -1.2493421144351E+00 -1.6817855899675E+00 5.9418594036977E+00 4.7773412707912E+00 + 48 4.7000000000000E-01 1.3989620384136E+00 -1.2658620997221E+00 -1.6221355621524E+00 5.9874024052428E+00 4.3310962046385E+00 + 49 4.8000000000000E-01 1.3862233103060E+00 -1.2817833819920E+00 -1.5620524310140E+00 6.0284788088792E+00 3.8840954223128E+00 + 50 4.9000000000000E-01 1.3733283801921E+00 -1.2971018536492E+00 -1.5015808929521E+00 6.0650832661451E+00 3.4367803236764E+00 + 51 5.0000000000000E-01 1.3602832948529E+00 -1.3118138542556E+00 -1.4407656758161E+00 6.0972148318380E+00 2.9895900831753E+00 + 52 5.1000000000000E-01 1.3470941354375E+00 -1.3259161706261E+00 -1.3796514949930E+00 6.1248769391393E+00 2.5429611242470E+00 + 53 5.2000000000000E-01 1.3337670129917E+00 -1.3394060364851E+00 -1.3182830097690E+00 6.1480773694992E+00 2.0973265938049E+00 + 54 5.3000000000000E-01 1.3203080639927E+00 -1.3522811316889E+00 -1.2567047800190E+00 6.1668282174819E+00 1.6531158654887E+00 + 55 5.4000000000000E-01 1.3067234458934E+00 -1.3645395810161E+00 -1.1949612232730E+00 6.1811458502961E+00 1.2107540221068E+00 + 56 5.5000000000000E-01 1.2930193326808E+00 -1.3761799525318E+00 -1.1330965722126E+00 6.1910508624784E+00 7.7066136574198E-01 + 57 5.6000000000000E-01 1.2792019104533E+00 -1.3872012555285E+00 -1.0711548326448E+00 6.1965680256637E+00 3.3325292936187E-01 + 58 5.7000000000000E-01 1.2652773730202E+00 -1.3976029380489E+00 -1.0091797420022E+00 6.1977262334246E+00 -1.0106200833082E-01 + 59 5.8000000000000E-01 1.2512519175289E+00 -1.4073848839976E+00 -9.4721472841945E-01 6.1945584414940E+00 -5.3188037528942E-01 + 60 5.9000000000000E-01 1.2371317401216E+00 -1.4165474098458E+00 -8.8530287042991E-01 6.1871016032682E+00 -9.5880577093825E-01 + 61 6.0000000000000E-01 1.2229230316284E+00 -1.4250912609367E+00 -8.2348685732928E-01 6.1753966009860E+00 -1.3814489224585E+00 + 62 6.1000000000000E-01 1.2086319732984E+00 -1.4330176073976E+00 -7.6180895025108E-01 6.1594881723278E+00 -1.7994280812987E+00 + 63 6.2000000000000E-01 1.1942647325739E+00 -1.4403280396671E+00 -7.0031094399615E-01 6.1394248328618E+00 -2.2123694705289E+00 + 64 6.3000000000000E-01 1.1798274589116E+00 -1.4470245636440E+00 -6.3903412965832E-01 6.1152587944368E+00 -2.6199076885853E+00 + 65 6.4000000000000E-01 1.1653262796532E+00 -1.4531095954668E+00 -5.7801925808727E-01 6.0870458794464E+00 -3.0216860898588E+00 + 66 6.5000000000000E-01 1.1507672959511E+00 -1.4585859559326E+00 -5.1730650422703E-01 6.0548454314145E+00 -3.4173571651555E+00 + 67 6.6000000000000E-01 1.1361565787509E+00 -1.4634568645630E+00 -4.5693543236810E-01 6.0187202216805E+00 -3.8065829076372E+00 + 68 6.7000000000000E-01 1.1215001648356E+00 -1.4677259333281E+00 -3.9694496234965E-01 5.9787363527831E+00 -4.1890351445171E+00 + 69 6.8000000000000E-01 1.1068040529333E+00 -1.4713971600368E+00 -3.3737333674552E-01 5.9349631582571E+00 -4.5643958926217E+00 + 70 6.9000000000000E-01 1.0920741998939E+00 -1.4744749214049E+00 -2.7825808906830E-01 5.8874730992986E+00 -4.9323576736961E+00 + 71 7.0000000000000E-01 1.0773165169356E+00 -1.4769639658092E+00 -2.1963601302277E-01 5.8363416583828E+00 -5.2926237660310E+00 + 72 7.1000000000000E-01 1.0625368659656E+00 -1.4788694057403E+00 -1.6154313283743E-01 5.7816472298363E+00 -5.6449085232896E+00 + 73 7.2000000000000E-01 1.0477410559785E+00 -1.4801967099645E+00 -1.0401467470301E-01 5.7234710078456E+00 -5.9889376790462E+00 + 74 7.3000000000000E-01 1.0329348395333E+00 -1.4809516954049E+00 -4.7085039345803E-02 5.6618968718977E+00 -6.3244485094091E+00 + 75 7.4000000000000E-01 1.0181239093141E+00 -1.4811405187547E+00 9.2122242422278E-03 5.5970112696987E+00 -6.6511901195538E+00 + 76 7.5000000000000E-01 1.0033138947750E+00 -1.4807696678333E+00 6.4844443891162E-02 5.5289030979441E+00 -6.9689236321907E+00 + 77 7.6000000000000E-01 9.8851035887298E-01 -1.4798459526975E+00 1.1977984813874E-01 5.4576635810775E+00 -7.2774223802209E+00 + 78 7.7000000000000E-01 9.7371879489156E-01 -1.4783764965205E+00 1.7398758889481E-01 5.3833861482684E+00 -7.5764721407313E+00 + 79 7.8000000000000E-01 9.5894462335558E-01 -1.4763687262495E+00 2.2743776286438E-01 5.3061663086042E+00 -7.8658712082941E+00 + 80 7.9000000000000E-01 9.4419318904126E-01 -1.4738303630563E+00 2.8010143171668E-01 5.2261015247688E+00 -8.1454305398395E+00 + 81 8.0000000000000E-01 9.2946975808253E-01 -1.4707694125917E+00 3.3195064098631E-01 5.1432910856033E+00 -8.4149739757050E+00 + 82 8.1000000000000E-01 9.1477951517570E-01 -1.4671941550582E+00 3.8295843768987E-01 5.0578359771631E+00 -8.6743382313085E+00 + 83 8.2000000000000E-01 9.0012756088432E-01 -1.4631131351118E+00 4.3309888665423E-01 4.9698387538315E+00 -8.9233730568343E+00 + 84 8.3000000000000E-01 8.8551890904575E-01 -1.4585351516083E+00 4.8234708554104E-01 4.8794034065229E+00 -9.1619412132101E+00 + 85 8.4000000000000E-01 8.7095848428107E-01 -1.4534692472049E+00 5.3067917856884E-01 4.7866352337446E+00 -9.3899186074867E+00 + 86 8.5000000000000E-01 8.5645111960962E-01 -1.4479246978315E+00 5.7807236892071E-01 4.6916407075889E+00 -9.6071943195423E+00 + 87 8.6000000000000E-01 8.4200155416937E-01 -1.4419110020446E+00 6.2450492983877E-01 4.5945273459587E+00 -9.8136707386755E+00 + 88 8.7000000000000E-01 8.2761443104434E-01 -1.4354378702769E+00 6.6995621439617E-01 4.4954035774760E+00 -1.0009262901382E+01 + 89 8.8000000000000E-01 8.1329429520000E-01 -1.4285152139951E+00 7.1440666397205E-01 4.3943786107946E+00 -1.0193899142129E+01 + 90 8.9000000000000E-01 7.9904559152745E-01 -1.4211531347803E+00 7.5783781539448E-01 4.2915622981341E+00 -1.0367522834581E+01 + 91 9.0000000000000E-01 7.8487266299715E-01 -1.4133619133432E+00 8.0023230676437E-01 4.1870650464358E+00 -1.0530087566461E+01 + 92 9.1000000000000E-01 7.7077974892275E-01 -1.4051519984884E+00 8.4157388206348E-01 4.0809976072299E+00 -1.0681548881640E+01 + 93 9.2000000000000E-01 7.5677098333560E-01 -1.3965339960368E+00 8.8184739464459E-01 3.9734709029555E+00 -1.0821926828825E+01 + 94 9.3000000000000E-01 7.4285039346990E-01 -1.3875186577210E+00 9.2103880763720E-01 3.8645963250505E+00 -1.0951152913728E+01 + 95 9.4000000000000E-01 7.2902189835932E-01 -1.3781168700829E+00 9.5913519772468E-01 3.7544848299174E+00 -1.1069286307147E+01 + 96 9.5000000000000E-01 7.1528930754442E-01 -1.3683396433438E+00 9.9612475156787E-01 3.6432475495151E+00 -1.1176322110320E+01 + 97 9.6000000000000E-01 7.0165631989138E-01 -1.3581981003080E+00 1.0319967654119E+00 3.5309952686164E+00 -1.1272293267489E+01 + 98 9.7000000000000E-01 6.8812652252161E-01 -1.3477034652830E+00 1.0667416417776E+00 3.4178384220881E+00 -1.1357243505118E+01 + 99 9.8000000000000E-01 6.7470338985195E-01 -1.3368670530374E+00 1.1003508851838E+00 3.3038869543487E+00 -1.1431227537555E+01 + 100 9.9000000000000E-01 6.6139028274509E-01 -1.3257002578068E+00 1.1328170966729E+00 3.1892502052820E+00 -1.1494311763554E+01 + 101 1.0000000000000E+00 6.4819044776961E-01 -1.3142145423609E+00 1.1641339671719E+00 3.0740367928508E+00 -1.1546574204920E+01 + 102 1.0100000000000E+00 6.3510701656899E-01 -1.3024214271426E+00 1.1942962696929E+00 2.9583544977009E+00 -1.1588104089860E+01 + 103 1.0200000000000E+00 6.2214300533889E-01 -1.2903324794911E+00 1.2232998504103E+00 2.8423101526091E+00 -1.1619001844513E+01 + 104 1.0300000000000E+00 6.0930131441162E-01 -1.2779593029596E+00 1.2511416186225E+00 2.7260095319525E+00 -1.1639378615051E+01 + 105 1.0400000000000E+00 5.9658472794701E-01 -1.2653135267382E+00 1.2778195356378E+00 2.6095572455443E+00 -1.1649356149699E+01 + 106 1.0500000000000E+00 5.8399591372846E-01 -1.2524067951944E+00 1.3033326026028E+00 2.4930566342153E+00 -1.1649066404820E+01 + 107 1.0600000000000E+00 5.7153742306290E-01 -1.2392507575395E+00 1.3276808473051E+00 2.3766096685538E+00 -1.1638651471065E+01 + 108 1.0700000000000E+00 5.5921169078346E-01 -1.2258570576330E+00 1.3508653099777E+00 2.2603168544346E+00 -1.1618263283659E+01 + 109 1.0800000000000E+00 5.4702103535342E-01 -1.2122373239308E+00 1.3728880281398E+00 2.1442771165580E+00 -1.1588060844411E+01 + 110 1.0900000000000E+00 5.3496765906973E-01 -1.1984031595967E+00 1.3937520205356E+00 2.0285877672565E+00 -1.1548219893297E+01 + 111 1.1000000000000E+00 5.2305364836484E-01 -1.1843661327693E+00 1.4134612698670E+00 1.9133442963182E+00 -1.1498909010785E+01 + 112 1.1100000000000E+00 5.1128097420478E-01 -1.1701377670143E+00 1.4320207055856E+00 1.7986404802786E+00 -1.1440327876889E+01 + 113 1.1200000000000E+00 4.9965149258191E-01 -1.1557295319490E+00 1.4494361842212E+00 1.6845680321300E+00 -1.1372661958010E+01 + 114 1.1300000000000E+00 4.8816694510050E-01 -1.1411528340692E+00 1.4657144706643E+00 1.5712168385768E+00 -1.1296116805013E+01 + 115 1.1400000000000E+00 4.7682895965296E-01 -1.1264190077636E+00 1.4808632176305E+00 1.4586745707864E+00 -1.1210908214324E+01 + 116 1.1500000000000E+00 4.6563905118500E-01 -1.1115393065453E+00 1.4948909442409E+00 1.3470268756449E+00 -1.1117242067889E+01 + 117 1.1600000000000E+00 4.5459862254732E-01 -1.0965248944890E+00 1.5078070151649E+00 1.2363571162007E+00 -1.1015356972754E+01 + 118 1.1700000000000E+00 4.4370896543191E-01 -1.0813868378945E+00 1.5196216170896E+00 1.1267464360975E+00 -1.0905465779494E+01 + 119 1.1800000000000E+00 4.3297126139054E-01 -1.0661360971731E+00 1.5303457370680E+00 1.0182736316360E+00 -1.0787822805749E+01 + 120 1.1900000000000E+00 4.2238658293323E-01 -1.0507835189688E+00 1.5399911374800E+00 9.1101507741148E-01 -1.0662653284315E+01 + 121 1.2000000000000E+00 4.1195589470432E-01 -1.0353398285201E+00 1.5485703331655E+00 8.0504480074865E-01 -1.0530212930972E+01 + 122 1.2100000000000E+00 4.0168005473375E-01 -1.0198156222595E+00 1.5560965660613E+00 7.0043421527403E-01 -1.0390753382382E+01 + 123 1.2200000000000E+00 3.9155981576101E-01 -1.0042213606706E+00 1.5625837800369E+00 5.9725231150222E-01 -1.0244521978801E+01 + 124 1.2300000000000E+00 3.8159582662935E-01 -9.8856736139100E-01 1.5680465960173E+00 4.9556543859736E-01 -1.0091790335811E+01 + 125 1.2400000000000E+00 3.7178863374764E-01 -9.7286379257650E-01 1.5725002850262E+00 3.9543734522005E-01 -9.9328088937378E+00 + 126 1.2500000000000E+00 3.6213868261726E-01 -9.5712066652710E-01 1.5759607429574E+00 2.9692916957534E-01 -9.7678538373085E+00 + 127 1.2600000000000E+00 3.5264631942145E-01 -9.4134783357364E-01 1.5784444630683E+00 2.0009930248142E-01 -9.5971893395287E+00 + 128 1.2700000000000E+00 3.4331179267444E-01 -9.2555497623816E-01 1.5799685095823E+00 1.0500351390851E-01 -9.4210855645841E+00 + 129 1.2800000000000E+00 3.3413525492763E-01 -9.0975160365794E-01 1.5805504905402E+00 1.1694790882204E-02 -9.2398216434649E+00 + 130 1.2900000000000E+00 3.2511676453016E-01 -8.9394704628639E-01 1.5802085300942E+00 -7.9776613450617E-02 -9.0536663075544E+00 + 131 1.3000000000000E+00 3.1625628744110E-01 -8.7815045086801E-01 1.5789612414529E+00 -1.6936316000394E-01 -8.8628984284406E+00 + 132 1.3100000000000E+00 3.0755369909055E-01 -8.6237077568464E-01 1.5768276990792E+00 -2.5702014124578E-01 -8.6677980463722E+00 + 133 1.3200000000000E+00 2.9900878628686E-01 -8.4661678608478E-01 1.5738274107364E+00 -3.4270558371076E-01 -8.4686367313098E+00 + 134 1.3300000000000E+00 2.9062124916715E-01 -8.3089705028592E-01 1.5699802901989E+00 -4.2638028136257E-01 -8.2656969360440E+00 + 135 1.3400000000000E+00 2.8239070318848E-01 -8.1521993545469E-01 1.5653066291555E+00 -5.0800785589430E-01 -8.0592566979542E+00 + 136 1.3500000000000E+00 2.7431668115677E-01 -7.9959360406806E-01 1.5598270693172E+00 -5.8755465191348E-01 -7.8495880230315E+00 + 137 1.3600000000000E+00 2.6639863529074E-01 -7.8402601054848E-01 1.5535625752552E+00 -6.6498979984012E-01 -7.6369737946392E+00 + 138 1.3700000000000E+00 2.5863593931817E-01 -7.6852489817640E-01 1.5465344060915E+00 -7.4028520552395E-01 -7.4216832808524E+00 + 139 1.3800000000000E+00 2.5102789060154E-01 -7.5309779628099E-01 1.5387640886161E+00 -8.1341546454504E-01 -7.2039922216271E+00 + 140 1.3900000000000E+00 2.4357371229050E-01 -7.3775201769940E-01 1.5302733896451E+00 -8.8435795889309E-01 -6.9841737079840E+00 + 141 1.4000000000000E+00 2.3627255549833E-01 -7.2249465651495E-01 1.5210842888158E+00 -9.5309273022518E-01 -6.7624926436418E+00 + 142 1.4100000000000E+00 2.2912350149968E-01 -7.0733258606074E-01 1.5112189519964E+00 -1.0196025029387E+00 -6.5392187748928E+00 + 143 1.4200000000000E+00 2.2212556394691E-01 -6.9227245719243E-01 1.5006997043783E+00 -1.0838726769096E+00 -6.3146161476731E+00 + 144 1.4300000000000E+00 2.1527769110243E-01 -6.7732069682738E-01 1.4895490040600E+00 -1.1458912560944E+00 -6.0889426277615E+00 + 145 1.4400000000000E+00 2.0857876808426E-01 -6.6248350674522E-01 1.4777894162423E+00 -1.2056488256982E+00 -5.8624577960781E+00 + 146 1.4500000000000E+00 2.0202761912235E-01 -6.4776686264577E-01 1.4654435873009E+00 -1.2631385519135E+00 -5.6354147625563E+00 + 147 1.4600000000000E+00 1.9562300982300E-01 -6.3317651346561E-01 1.4525342194549E+00 -1.3183560860036E+00 -5.4080611939798E+00 + 148 1.4700000000000E+00 1.8936364943888E-01 -6.1871798094260E-01 1.4390840460230E+00 -1.3712995684193E+00 -5.1806451545129E+00 + 149 1.4800000000000E+00 1.8324819314215E-01 -6.0439655942980E-01 1.4251158065945E+00 -1.4219695777781E+00 -4.9534056397449E+00 + 150 1.4900000000000E+00 1.7727524429823E-01 -5.9021731595271E-01 1.4106522231694E+00 -1.4703690548724E+00 -4.7265780535847E+00 + 151 1.5000000000000E+00 1.7144335673779E-01 -5.7618509050313E-01 1.3957159765599E+00 -1.5165032895026E+00 -4.5003954738717E+00 + 152 1.5100000000000E+00 1.6575103702466E-01 -5.6230449656774E-01 1.3803296831556E+00 -1.5603798656429E+00 -4.2750830686398E+00 + 153 1.5200000000000E+00 1.6019674671724E-01 -5.4857992188581E-01 1.3645158723518E+00 -1.6020085829936E+00 -4.0508601522995E+00 + 154 1.5300000000000E+00 1.5477890462131E-01 -5.3501552942908E-01 1.3482969646523E+00 -1.6414014243779E+00 -3.8279437317714E+00 + 155 1.5400000000000E+00 1.4949588903185E-01 -5.2161525859917E-01 1.3316952499524E+00 -1.6785725079989E+00 -3.6065422312265E+00 + 156 1.5500000000000E+00 1.4434603996188E-01 -5.0838282663932E-01 1.3147328667053E+00 -1.7135379947372E+00 -3.3868582455562E+00 + 157 1.5600000000000E+00 1.3932766135615E-01 -4.9532173024962E-01 1.2974317816707E+00 -1.7463160622392E+00 -3.1690908438398E+00 + 158 1.5700000000000E+00 1.3443902328762E-01 -4.8243524740454E-01 1.2798137699874E+00 -1.7769268344439E+00 -2.9534301002464E+00 + 159 1.5800000000000E+00 1.2967836413483E-01 -4.6972643936462E-01 1.2619003962018E+00 -1.8053923012996E+00 -2.7400602322619E+00 + 160 1.5900000000000E+00 1.2504389273822E-01 -4.5719815287497E-01 1.2437129958022E+00 -1.8317362741375E+00 -2.5291606641850E+00 + 161 1.6000000000000E+00 1.2053379053347E-01 -4.4485302254602E-01 1.2252726573224E+00 -1.8559843222063E+00 -2.3209031805689E+00 + 162 1.6100000000000E+00 1.1614621366030E-01 -4.3269347340955E-01 1.2066002051333E+00 -1.8781636917281E+00 -2.1154516393961E+00 + 163 1.6200000000000E+00 1.1187929504468E-01 -4.2072172364317E-01 1.1877161830693E+00 -1.8983032382666E+00 -1.9129648439998E+00 + 164 1.6300000000000E+00 1.0773114645315E-01 -4.0893978745490E-01 1.1686408385513E+00 -1.9164333791725E+00 -1.7135950230295E+00 + 165 1.6400000000000E+00 1.0369986051739E-01 -3.9734947812468E-01 1.1493941073515E+00 -1.9325860075445E+00 -1.5174855937012E+00 + 166 1.6500000000000E+00 9.9783512727693E-02 -3.8595241119286E-01 1.1299955992759E+00 -1.9467944177431E+00 -1.3247739148143E+00 + 167 1.6600000000000E+00 9.5980163393853E-02 -3.7475000778913E-01 1.1104645843960E+00 -1.9590932503015E+00 -1.1355913650084E+00 + 168 1.6700000000000E+00 9.2287859572027E-02 -3.6374349809608E-01 1.0908199799463E+00 -1.9695184200519E+00 -9.5006110350307E-01 + 169 1.6800000000000E+00 8.8704636956375E-02 -3.5293392493987E-01 1.0710803379786E+00 -1.9781070323778E+00 -7.6829855044162E-01 + 170 1.6900000000000E+00 8.5228521734165E-02 -3.4232214750048E-01 1.0512638338379E+00 -1.9848973176281E+00 -5.9041374362981E-01 + 171 1.7000000000000E+00 8.1857532403220E-02 -3.3190884513384E-01 1.0313882551623E+00 -1.9899285751245E+00 -4.1650912627035E-01 + 172 1.7100000000000E+00 7.8589681550589E-02 -3.2169452130135E-01 1.0114709916086E+00 -1.9932410813144E+00 -2.4667854087827E-01 + 173 1.7200000000000E+00 7.5422977591439E-02 -3.1167950759703E-01 9.9152902551215E-01 -1.9948760221004E+00 -8.1010574128590E-02 + 174 1.7300000000000E+00 7.2355426467216E-02 -3.0186396786518E-01 9.7157892299543E-01 -1.9948754402146E+00 8.0413336219593E-02 + 175 1.7400000000000E+00 6.9385033302185E-02 -2.9224790240445E-01 9.5163682582611E-01 -1.9932821464075E+00 2.3752021007458E-01 + 176 1.7500000000000E+00 6.6509804017551E-02 -2.8283115224812E-01 9.3171844414450E-01 -1.9901396501941E+00 3.9024311019480E-01 + 177 1.7600000000000E+00 6.3727746902412E-02 -2.7361340351444E-01 9.1183904972685E-01 -1.9854921010081E+00 5.3852108581115E-01 + 178 1.7700000000000E+00 6.1036874140891E-02 -2.6459419182126E-01 8.9201346995624E-01 -1.9793842196507E+00 6.8230198375055E-01 + 179 1.7800000000000E+00 5.8435203294826E-02 -2.5577290675696E-01 8.7225608247849E-01 -1.9718612082262E+00 8.2153920065807E-01 + 180 1.7900000000000E+00 5.5920758741501E-02 -2.4714879640142E-01 8.5258081075587E-01 -1.9629687185842E+00 9.5619137756025E-01 + 181 1.8000000000000E+00 5.3491573065949E-02 -2.3872097188814E-01 8.3300111970085E-01 -1.9527527643004E+00 1.0862288868981E+00 + 182 1.8100000000000E+00 5.1145688407437E-02 -2.3048841200836E-01 8.1353001278551E-01 -1.9412596192681E+00 1.2116235468230E+00 + 183 1.8200000000000E+00 4.8881157759756E-02 -2.2244996783547E-01 7.9418002940926E-01 -1.9285358493842E+00 1.3323507581198E+00 + 184 1.8300000000000E+00 4.6696046225181E-02 -2.1460436738102E-01 7.7496324212259E-01 -1.9146281933004E+00 1.4484016069627E+00 + 185 1.8400000000000E+00 4.4588432221699E-02 -2.0695022027038E-01 7.5589125590189E-01 -1.8995834260721E+00 1.5597708154162E+00 + 186 1.8500000000000E+00 4.2556408643479E-02 -1.9948602241731E-01 7.3697520776022E-01 -1.8834484074497E+00 1.6664502961615E+00 + 187 1.8600000000000E+00 4.0598083974621E-02 -1.9221016070966E-01 7.1822576560090E-01 -1.8662700375382E+00 1.7684446579602E+00 + 188 1.8700000000000E+00 3.8711583355897E-02 -1.8512091770152E-01 6.9965312892465E-01 -1.8480950867808E+00 1.8657680212233E+00 + 189 1.8800000000000E+00 3.6895049604747E-02 -1.7821647628587E-01 6.8126703027991E-01 -1.8289702035551E+00 1.9584334101200E+00 + 190 1.8900000000000E+00 3.5146644188525E-02 -1.7149492436197E-01 6.6307673631274E-01 -1.8089418767955E+00 2.0464613774133E+00 + 191 1.9000000000000E+00 3.3464548151192E-02 -1.6495425948253E-01 6.4509105005639E-01 -1.7880563454688E+00 2.1298788979036E+00 + 192 1.9100000000000E+00 3.1846962993640E-02 -1.5859239347738E-01 6.2731831353310E-01 -1.7663595635695E+00 2.2087170555042E+00 + 193 1.9200000000000E+00 3.0292111507914E-02 -1.5240715704846E-01 6.0976641085351E-01 -1.7438971482904E+00 2.2830121929708E+00 + 194 1.9300000000000E+00 2.8798238565660E-02 -1.4639630433116E-01 5.9244277187506E-01 -1.7207143257823E+00 2.3528057146223E+00 + 195 1.9400000000000E+00 2.7363611861144E-02 -1.4055751741655E-01 5.7535437633399E-01 -1.6968558878225E+00 2.4181432123083E+00 + 196 1.9500000000000E+00 2.5986522609259E-02 -1.3488841083007E-01 5.5850775839970E-01 -1.6723661479860E+00 2.4790748932676E+00 + 197 1.9600000000000E+00 2.4665286198991E-02 -1.2938653596269E-01 5.4190901169121E-01 -1.6472888939771E+00 2.5356555236391E+00 + 198 1.9700000000000E+00 2.3398242802821E-02 -1.2404938544920E-01 5.2556379476475E-01 -1.6216673458709E+00 2.5879437882615E+00 + 199 1.9800000000000E+00 2.2183757942631E-02 -1.1887439748990E-01 5.0947733696665E-01 -1.5955441181130E+00 2.6360021933676E+00 + 200 1.9900000000000E+00 2.1020223012692E-02 -1.1385896011180E-01 4.9365444469078E-01 -1.5689611807963E+00 2.6798970716035E+00 + 201 2.0000000000000E+00 1.9906055760358E-02 -1.0900041536524E-01 4.7809950800846E-01 -1.5419598221119E+00 2.7196984305048E+00 + 202 2.0100000000000E+00 1.8839700725129E-02 -1.0429606345245E-01 4.6281650766518E-01 -1.5145806131593E+00 2.7554796227605E+00 + 203 2.0200000000000E+00 1.7819629636791E-02 -9.9743166784438E-02 4.4780902241846E-01 -1.4868633757853E+00 2.7873170728304E+00 + 204 2.0300000000000E+00 1.6844341773353E-02 -9.5338953962790E-02 4.3308023667673E-01 -1.4588471529821E+00 2.8152902148469E+00 + 205 2.0400000000000E+00 1.5912364279554E-02 -9.1080623683866E-02 4.1863294843850E-01 -1.4305701782349E+00 2.8394814254095E+00 + 206 2.0500000000000E+00 1.5022252446731E-02 -8.6965348561842E-02 4.0446957753356E-01 -1.4020698479371E+00 2.8599756882697E+00 + 207 2.0600000000000E+00 1.4172589954875E-02 -8.2990278868151E-02 3.9059217411667E-01 -1.3733826967457E+00 2.8768603438530E+00 + 208 2.0700000000000E+00 1.3361989077717E-02 -7.9152546184770E-02 3.7700242739954E-01 -1.3445443746888E+00 2.8902249706888E+00 + 209 2.0800000000000E+00 1.2589090851725E-02 -7.5449266969028E-02 3.6370167461050E-01 -1.3155896252296E+00 2.9001612826716E+00 + 210 2.0900000000000E+00 1.1852565209902E-02 -7.1877546027777E-02 3.5069091015947E-01 -1.2865522647810E+00 2.9067629355327E+00 + 211 2.1000000000000E+00 1.1151111081309E-02 -6.8434479898925E-02 3.3797079500573E-01 -1.2574651646849E+00 2.9101252037201E+00 + 212 2.1100000000000E+00 1.0483456457232E-02 -6.5117160138399E-02 3.2554166618393E-01 -1.2283602362454E+00 2.9103448362263E+00 + 213 2.1200000000000E+00 9.8483584249774E-03 -6.1922676511149E-02 3.1340354647579E-01 -1.1992684163227E+00 2.9075199857132E+00 + 214 2.1300000000000E+00 9.2446031702210E-03 -5.8848120084760E-02 3.0155615422188E-01 -1.1702196536358E+00 2.9017500485710E+00 + 215 2.1400000000000E+00 8.6710059489323E-03 -5.5890586224235E-02 2.8999891326588E-01 -1.1412428981242E+00 2.8931353148545E+00 + 216 2.1500000000000E+00 8.1264110298397E-03 -5.3047177486877E-02 2.7873096297776E-01 -1.1123660930342E+00 2.8817768744654E+00 + 217 2.1600000000000E+00 7.6096916084515E-03 -5.0315006416576E-02 2.6775116836126E-01 -1.0836161670318E+00 2.8677765267102E+00 + 218 2.1700000000000E+00 7.1197496936417E-03 -4.7691198236638E-02 2.5705813023339E-01 -1.0550190278274E+00 2.8512365997552E+00 + 219 2.1800000000000E+00 6.6555159678170E-03 -4.5172893440502E-02 2.4665019545743E-01 -1.0265995583273E+00 2.8322596933625E+00 + 220 2.1900000000000E+00 6.2159496216885E-03 -4.2757250280019E-02 2.3652546719919E-01 -9.9838161468831E-01 2.8109485603194E+00 + 221 2.2000000000000E+00 5.8000381646738E-03 -4.0441447151059E-02 2.2668181520193E-01 -9.7038802519725E-01 2.7874059947800E+00 + 222 2.2100000000000E+00 5.4067972119572E-03 -3.8222684876344E-02 2.1711688606480E-01 -9.4264059058075E-01 2.7617346832142E+00 + 223 2.2200000000000E+00 5.0352702492347E-03 -3.6098188885532E-02 2.0782811350969E-01 -9.1516008598389E-01 2.7340370250974E+00 + 224 2.2300000000000E+00 4.6845283761723E-03 -3.4065211292781E-02 1.9881272862072E-01 -8.8796626466533E-01 2.7044149719760E+00 + 225 2.2400000000000E+00 4.3536700295986E-03 -3.2121032872090E-02 1.9006777003791E-01 -8.6107786310159E-01 2.6729699200657E+00 + 226 2.2500000000000E+00 4.0418206874539E-03 -3.0262964931009E-02 1.8159009409547E-01 -8.3451260707390E-01 2.6398025947742E+00 + 227 2.2600000000000E+00 3.7481325545072E-03 -2.8488351083284E-02 1.7337638489284E-01 -8.0828721896150E-01 2.6050129146658E+00 + 228 2.2700000000000E+00 3.4717842308493E-03 -2.6794568921173E-02 1.6542316428713E-01 -7.8241742668359E-01 2.5686998293871E+00 + 229 2.2800000000000E+00 3.2119803641614E-03 -2.5179031588304E-02 1.5772680178585E-01 -7.5691797394983E-01 2.5309612243674E+00 + 230 2.2900000000000E+00 2.9679512867472E-03 -2.3639189254148E-02 1.5028352433441E-01 -7.3180263136371E-01 2.4918938233324E+00 + 231 2.3000000000000E+00 2.7389526383080E-03 -2.2172530491189E-02 1.4308942598782E-01 -7.0708420847835E-01 2.4515930792301E+00 + 232 2.3100000000000E+00 2.5242649754274E-03 -2.0776583555984E-02 1.3614047745572E-01 -6.8277456725020E-01 2.4101530443789E+00 + 233 2.3200000000000E+00 2.3231933687214E-03 -1.9448917575476E-02 1.2943253550612E-01 -6.5888463651110E-01 2.3676662780044E+00 + 234 2.3300000000000E+00 2.1350669885921E-03 -1.8187143640007E-02 1.2296135222047E-01 -6.3542442732833E-01 2.3242237618682E+00 + 235 2.3400000000000E+00 1.9592386805112E-03 -1.6988915804565E-02 1.1672258409159E-01 -6.1240304917153E-01 2.2799148164707E+00 + 236 2.3500000000000E+00 1.7950845307437E-03 -1.5851931999866E-02 1.1071180095470E-01 -5.8982872698591E-01 2.2348270129303E+00 + 237 2.3600000000000E+00 1.6420034234052E-03 -1.4773934855003E-02 1.0492449474384E-01 -5.6770881910741E-01 2.1890460885211E+00 + 238 2.3700000000000E+00 1.4994165897265E-03 -1.3752712433434E-02 9.9356088065226E-02 -5.4604983596989E-01 2.1426558710378E+00 + 239 2.3800000000000E+00 1.3667671503830E-03 -1.2786098884187E-02 9.4001942579449E-02 -5.2485745956639E-01 2.0957382178721E+00 + 240 2.3900000000000E+00 1.2435196517301E-03 -1.1871975010221E-02 8.8857367186402E-02 -5.0413656339814E-01 2.0483729576790E+00 + 241 2.4000000000000E+00 1.1291595967604E-03 -1.1008268755958E-02 8.3917626007640E-02 -4.8389123306828E-01 2.0006378299697E+00 + 242 2.4100000000000E+00 1.0231929715781E-03 -1.0192955616015E-02 7.9177946160504E-02 -4.6412478749078E-01 1.9526084218751E+00 + 243 2.4200000000000E+00 9.2514576817581E-04 -9.4240589672737E-03 7.4633525315895E-02 -4.4483980066188E-01 1.9043581268415E+00 + 244 2.4300000000000E+00 8.3456350426317E-04 -8.6996503264653E-03 7.0279539037285E-02 -4.2603812378471E-01 1.8559581053637E+00 + 245 2.4400000000000E+00 7.5101074088066E-04 -8.0178495354843E-03 6.6111147896500E-02 -4.0772090775039E-01 1.8074772486374E+00 + 246 2.4500000000000E+00 6.7407059851474E-04 -7.3768248766636E-03 6.2123504362797E-02 -3.8988862606300E-01 1.7589821388302E+00 + 247 2.4600000000000E+00 6.0334427240186E-04 -6.7747931203178E-03 5.8311759460634E-02 -3.7254109806876E-01 1.7105370211959E+00 + 248 2.4700000000000E+00 5.3845054768284E-04 -6.2100195068755E-03 5.4671069193920E-02 -3.5567751244125E-01 1.6622037827564E+00 + 249 2.4800000000000E+00 4.7902531505410E-04 -5.6808176659450E-03 5.1196600734770E-02 -3.3929645084629E-01 1.6140419343717E+00 + 250 2.4900000000000E+00 4.2472108753699E-04 -5.1855494746767E-03 4.7883538374360E-02 -3.2339591178496E-01 1.5661085960805E+00 + 251 2.5000000000000E+00 3.7520651895314E-04 -4.7226248578139E-03 4.4727089234787E-02 -3.0797333456292E-01 1.5184584861135E+00 + 252 2.5100000000000E+00 3.3016592468049E-04 -4.2905015318261E-03 4.1722488740976E-02 -2.9302562333965E-01 1.4711439134446E+00 + 253 2.5200000000000E+00 2.8929880524288E-04 -3.8876846955234E-03 3.8865005851497E-02 -2.7854917123812E-01 1.4242147768838E+00 + 254 2.5300000000000E+00 2.5231937324581E-04 -3.5127266695696E-03 3.6149948048501E-02 -2.6453988443953E-01 1.3777185685088E+00 + 255 2.5400000000000E+00 2.1895608416211E-04 -3.1642264873008E-03 3.3572666086873E-02 -2.5099320619910E-01 1.3317003814595E+00 + 256 2.5500000000000E+00 1.8895117144916E-04 -2.8408294392521E-03 3.1128558503699E-02 -2.3790414080385E-01 1.2862029181630E+00 + 257 2.5600000000000E+00 1.6206018643583E-04 -2.5412265737847E-03 2.8813075888731E-02 -2.2526727741572E-01 1.2412665028959E+00 + 258 2.5700000000000E+00 1.3805154341336E-04 -2.2641541561957E-03 2.6621724916839E-02 -2.1307681377456E-01 1.1969291008124E+00 + 259 2.5800000000000E+00 1.1670607033894E-04 -2.0083930886933E-03 2.4550072144668E-02 -2.0132657967502E-01 1.1532263394476E+00 + 260 2.5900000000000E+00 9.7816565517456E-05 -1.7727682935673E-03 2.2593747573651E-02 -1.9001006021816E-01 1.1101915331483E+00 + 261 2.6000000000000E+00 8.1187360629182E-05 -1.5561480618892E-03 2.0748447981729E-02 -1.7912041882503E-01 1.0678557087812E+00 + 262 2.6100000000000E+00 6.6633890437644E-05 -1.3574433700496E-03 1.9009940026202E-02 -1.6865051995857E-01 1.0262476363267E+00 + 263 2.6200000000000E+00 5.3982269473916E-05 -1.1756071663840E-03 1.7374063121027E-02 -1.5859295152849E-01 9.8539386274447E-01 + 264 2.6300000000000E+00 4.3068876002626E-05 -1.0096336301499E-03 1.5836732091834E-02 -1.4894004693902E-01 9.4531874806289E-01 + 265 2.6400000000000E+00 3.3739943527935E-05 -8.5855740505562E-04 1.4393939612209E-02 -1.3968390676892E-01 9.0604450383849E-01 + 266 2.6500000000000E+00 2.5851160071999E-05 -7.2145280947983E-04 1.3041758425257E-02 -1.3081642005655E-01 8.6759123378856E-01 + 267 2.6600000000000E+00 1.9267275472602E-05 -5.9743302556248E-04 1.1776343354273E-02 -1.2232928516264E-01 8.2997697703508E-01 + 268 2.6700000000000E+00 1.3861716879640E-05 -4.8564926921110E-04 1.0593933107046E-02 -1.1421403019078E-01 7.9321775351712E-01 + 269 2.6800000000000E+00 9.5162126340516E-06 -3.8528994306319E-04 9.4908518782935E-03 -1.0646203294501E-01 7.5732761151340E-01 + 270 2.6900000000000E+00 6.1204247064436E-06 -2.9557977444797E-04 8.4635107548268E-03 -9.9064540399804E-02 7.2231867692369E-01 + 271 2.7000000000000E+00 3.5715898106727E-06 -2.1577894022943E-04 7.5084089286095E-03 -9.2012687670573E-02 6.8820120419921E-01 + 272 2.7100000000000E+00 1.7741693319294E-06 -1.4518218047052E-04 6.6221347226483E-03 -8.5297516468698E-02 6.5498362859397E-01 + 273 2.7200000000000E+00 6.3950817107885E-07 -8.3117902770427E-05 5.8013664349292E-03 -7.8909993024394E-02 6.2267262007281E-01 + 274 2.7300000000000E+00 8.5502571664075E-08 -2.8947279005480E-05 5.0428730059204E-03 -7.2841025466037E-02 5.9127313856731E-01 + 275 2.7400000000000E+00 3.6277025349434E-08 1.7936663694881E-05 4.3435145149897E-03 -6.7081480638155E-02 5.6078849026009E-01 + 276 2.7500000000000E+00 4.2187028044418E-07 5.8109956133464E-05 3.7002425115215E-03 -6.1622200353654E-02 5.3122038483365E-01 + 277 2.7600000000000E+00 1.1779304947142E-06 9.2118602748695E-05 3.1101001863818E-03 -5.6454017070388E-02 5.0256899345871E-01 + 278 2.7700000000000E+00 2.2454195617136E-06 1.2047949821446E-04 2.5702223894963E-03 -5.1567768981605E-02 4.7483300765741E-01 + 279 2.7800000000000E+00 3.5703265870939E-06 1.4368134353045E-04 2.0778354995239E-03 -4.6954314516627E-02 4.4800969875770E-01 + 280 2.7900000000000E+00 5.1033905291551E-06 1.6218556004410E-04 1.6302571514691E-03 -4.2604546243098E-02 4.2209497770143E-01 + 281 2.8000000000000E+00 6.7998319588576E-06 1.7642720008051E-04 1.2248958282871E-03 -3.8509404170294E-02 3.9708345519803E-01 + 282 2.8100000000000E+00 8.6190938988892E-06 1.8681585286050E-04 8.5925032245936E-04 -3.4659888450865E-02 3.7296850205086E-01 + 283 2.8200000000000E+00 1.0524591704802E-05 1.9373654434673E-04 5.3090907357598E-04 -3.1047071476410E-02 3.4974230965327E-01 + 284 2.8300000000000E+00 1.2483471895081E-05 1.9755062994663E-04 2.3754938797210E-04 -2.7662109370121E-02 3.2739595045434E-01 + 285 2.8400000000000E+00 1.4466379879290E-05 1.9859667878442E-04 -2.3063453520238E-05 -2.4496252874168E-02 3.0591943817479E-01 + 286 2.8500000000000E+00 1.6447236476898E-05 1.9719134854331E-04 -2.5307719369041E-04 -2.1540857636756E-02 2.8530178779958E-01 + 287 2.8600000000000E+00 1.8403023130710E-05 1.9363024984240E-04 -4.5455369697839E-04 -1.8787393901863E-02 2.6553107520436E-01 + 288 2.8700000000000E+00 2.0313575716565E-05 1.8818879909490E-04 -6.2947014135322E-04 -1.6227455602923E-02 2.4659449635825E-01 + 289 2.8800000000000E+00 2.2161386807565E-05 1.8112305909434E-04 -7.7972029828242E-04 -1.3852768868892E-02 2.2847842598500E-01 + 290 2.8900000000000E+00 2.3931416291906E-05 1.7267056629172E-04 -9.0711589472648E-04 -1.1655199945754E-02 2.1116847549794E-01 + 291 2.9000000000000E+00 2.5610910184600E-05 1.6305114413361E-04 -1.0133880515431E-03 -9.6267625432406E-03 1.9464955020976E-01 + 292 2.9100000000000E+00 2.7189227503243E-05 1.5246770163579E-04 -1.1001887925010E-03 -7.7596246133254E-03 1.7890590570881E-01 + 293 2.9200000000000E+00 2.8657675054923E-05 1.4110701651014E-04 -1.1690926182031E-03 -6.0461145689171E-03 1.6392120333558E-01 + 294 2.9300000000000E+00 3.0009349968012E-05 1.2914050232301E-04 -1.2215981395921E-03 -4.4787269535898E-03 1.4967856468580E-01 + 295 2.9400000000000E+00 3.1238989822376E-05 1.1672495894157E-04 -1.2591297652293E-03 -3.0501275701933E-03 1.3616062504795E-01 + 296 2.9500000000000E+00 3.2342830189171E-05 1.0400330596831E-04 -1.2830394374447E-03 -1.7531580820802E-03 1.2334958572471E-01 + 297 2.9600000000000E+00 3.3318469425351E-05 9.1105298501214E-05 -1.2946084116937E-03 -5.8084009586571E-04 1.1122726513408E-01 + 298 2.9700000000000E+00 3.4164740531041E-05 7.8148224962602E-05 -1.2950490743383E-03 4.7362125993468E-04 9.9775148676628E-02 + 299 2.9800000000000E+00 3.4881589895869E-05 6.5237586563375E-05 -1.2855067937209E-03 1.4168342484898E-03 8.8974437299584E-02 + 300 2.9900000000000E+00 3.5469962747265E-05 5.2467758083370E-05 -1.2670617995948E-03 2.2552179176488E-03 7.8806094718609E-02 + 301 3.0000000000000E+00 3.5931695110032E-05 3.9922629801437E-05 -1.2407310865144E-03 2.9949999576789E-03 6.9250893262846E-02 + 302 3.0100000000000E+00 3.6269412092784E-05 2.7676230193912E-05 -1.2074703360410E-03 3.6422150109003E-03 6.0289458246075E-02 + 303 3.0200000000000E+00 3.6486432301835E-05 1.5793329450011E-05 -1.1681758540675E-03 4.2027034169560E-03 5.1902310875251E-02 + 304 3.0300000000000E+00 3.6586678195794E-05 4.3300234425653E-06 -1.1236865181519E-03 4.6821103802887E-03 4.4069909646391E-02 + 305 3.0400000000000E+00 3.6574592180600E-05 -6.6657017127098E-06 -1.0747857314900E-03 5.0858855433598E-03 3.6772690213416E-02 + 306 3.0500000000000E+00 3.6455058253489E-05 -1.7153424718918E-05 -1.0222033789380E-03 5.4192829513493E-03 2.9991103703235E-02 + 307 3.0600000000000E+00 3.6233328997685E-05 -2.7099763681288E-05 -9.6661778162067E-04 5.6873613917301E-03 2.3705653445458E-02 + 308 3.0700000000000E+00 3.5914957734801E-05 -3.6477870216403E-05 -9.0865764634774E-04 5.8949850933274E-03 1.7896930095752E-02 + 309 3.0800000000000E+00 3.5505735636732E-05 -4.5266943041208E-05 -8.4890400615620E-04 6.0468247685266E-03 1.2545645155931E-02 + 310 3.0900000000000E+00 3.5011633608268E-05 -5.3451760856797E-05 -7.8789214907659E-04 6.1473589825358E-03 7.6326628826892E-03 + 311 3.1000000000000E+00 3.4438748739404E-05 -6.1022234522766E-05 -7.2611353120434E-04 6.2008758337343E-03 3.1390305680064E-03 + 312 3.1100000000000E+00 3.3793255147858E-05 -6.7972978177858E-05 -6.6401767203950E-04 6.2114749288156E-03 -9.5399278691643E-04 + 313 3.1200000000000E+00 3.3081359006916E-05 -7.4302899315636E-05 -6.0201402803016E-04 6.1830696361837E-03 -4.6649094513372E-03 + 314 3.1300000000000E+00 3.2309257589171E-05 -8.0014807375629E-05 -5.4047384290522E-04 6.1193896019401E-03 -8.0119575459724E-03 + 315 3.1400000000000E+00 3.1483102122347E-05 -8.5115040799295E-05 -4.7973197100538E-04 6.0239835115098E-03 -1.1013087228243E-02 + 316 3.1500000000000E+00 3.0608964292982E-05 -8.9613112101640E-05 -4.2008867234881E-04 5.9002220818214E-03 -1.3685938468503E-02 + 317 3.1600000000000E+00 2.9692806202411E-05 -9.3521370799033E-05 -3.6181137627437E-04 5.7513012676608E-03 -1.6047820411128E-02 + 318 3.1700000000000E+00 2.8740453611805E-05 -9.6854683767022E-05 -3.0513641232697E-04 5.5802456667059E-03 -1.8115692297375E-02 + 319 3.1800000000000E+00 2.7757572293747E-05 -9.9630132761968E-05 -2.5027070595750E-04 5.3899121073151E-03 -1.9906145951309E-02 + 320 3.1900000000000E+00 2.6749647326022E-05 -1.0186672870167E-04 -1.9739343759678E-04 5.1829934040342E-03 -2.1435389771503E-02 + 321 3.2000000000000E+00 2.5721965161179E-05 -1.0358514235145E-04 -1.4665766340034E-04 4.9620222657085E-03 -2.2719234208360E-02 + 322 3.2100000000000E+00 2.4679598305286E-05 -1.0480745102355E-04 -9.8191896112571E-05 4.7293753412249E-03 -2.3773078715294E-02 + 323 3.2200000000000E+00 2.3627392457666E-05 -1.0555690087037E-04 -5.2101645031464E-05 4.4872773891599E-03 -2.4611900131958E-02 + 324 3.2300000000000E+00 2.2569955942239E-05 -1.0585768438226E-04 -8.4709134506476E-06 4.2378055555951E-03 -2.5250242483069E-02 + 325 3.2400000000000E+00 2.1511651301722E-05 -1.0573473262587E-04 3.2636346818451E-05 3.9828937480883E-03 -2.5702208149184E-02 + 326 3.2500000000000E+00 2.0456588882665E-05 -1.0521352182729E-04 7.1174825497628E-05 3.7243370900183E-03 -2.5981450370144E-02 + 327 3.2600000000000E+00 1.9408622302430E-05 -1.0431989381129E-04 1.0711648831291E-04 3.4637964448858E-03 -2.6101167042104E-02 + 328 3.2700000000000E+00 1.8371345624078E-05 -1.0307988988654E-04 1.4044925752788E-04 3.2028029945510E-03 -2.6074095777077E-02 + 329 3.2800000000000E+00 1.7348092149909E-05 -1.0151959768082E-04 1.7117573791116E-04 2.9427628627578E-03 -2.5912510175048E-02 + 330 3.2900000000000E+00 1.6341934658617E-05 -9.9665010495679E-05 1.9931198971738E-04 2.6849617677366E-03 -2.5628217283444E-02 + 331 3.3000000000000E+00 1.5355687015651E-05 -9.7541898692548E-05 2.2488634765998E-04 2.4305696970745E-03 -2.5232556183942E-02 + 332 3.3100000000000E+00 1.4391906982081E-05 -9.5175692655038E-05 2.4793828734877E-04 2.1806455883222E-03 -2.4736397683587E-02 + 333 3.3200000000000E+00 1.3452900169136E-05 -9.2591376859439E-05 2.6851733785582E-04 1.9361420105196E-03 -2.4150145051734E-02 + 334 3.3300000000000E+00 1.2540724965637E-05 -8.9813394572095E-05 2.8668204172363E-04 1.6979098300725E-03 -2.3483735751164E-02 + 335 3.3400000000000E+00 1.1657198401427E-05 -8.6865562734587E-05 3.0249896084719E-04 1.4667028577907E-03 -2.2746644125902E-02 + 336 3.3500000000000E+00 1.0803902777679E-05 -8.3770996529812E-05 3.1604172935448E-04 1.2431824610786E-03 -2.1947885004094E-02 + 337 3.3600000000000E+00 9.9821930411895E-06 -8.0552043225412E-05 3.2739015174828E-04 1.0279221393991E-03 -2.1096018160164E-02 + 338 3.3700000000000E+00 9.1932047390248E-06 -7.7230224764027E-05 3.3662934721232E-04 8.2141204701065E-04 -2.0199153607271E-02 + 339 3.3800000000000E+00 8.4378625424945E-06 -7.3826188736391E-05 3.4384893824622E-04 6.2406346288529E-04 -1.9264957662120E-02 + 340 3.3900000000000E+00 7.7168891842009E-06 -7.0359667187500E-05 3.4914228427496E-04 4.3621319236747E-04 -1.8300659724440E-02 + 341 3.4000000000000E+00 7.0308148066210E-06 -6.6849442932416E-05 3.5260575836555E-04 2.5812790152707E-04 -1.7313059740177E-02 + 342 3.4100000000000E+00 6.3799865753804E-06 -6.3313322818904E-05 3.5433806742659E-04 9.0008369799932E-05 -1.6308536293448E-02 + 343 3.4200000000000E+00 5.7645785625453E-06 -5.9768117652469E-05 3.5443961403759E-04 -6.8006337367219E-05 -1.5293055287299E-02 + 344 3.4300000000000E+00 5.1846017645965E-06 -5.6229628216133E-05 3.5301189999910E-04 -2.1583478931153E-04 -1.4272179165616E-02 + 345 3.4400000000000E+00 4.6399142645263E-06 -5.2712637135162E-05 3.5015696981352E-04 -3.5344920192004E-04 -1.3251076635358E-02 + 346 3.4500000000000E+00 4.1302314163461E-06 -4.9230906024555E-05 3.4597689389866E-04 -4.8087155251978E-04 -1.2234532834980E-02 + 347 3.4600000000000E+00 3.6551360627037E-06 -4.5797177696931E-05 3.4057328984195E-04 -5.9816979511587E-04 -1.1226959918590E-02 + 348 3.4700000000000E+00 3.2140886796265E-06 -4.2423182886471E-05 3.3404688121297E-04 -7.0545418648795E-04 -1.0232407994811E-02 + 349 3.4800000000000E+00 2.8064374574709E-06 -3.9119651283989E-05 3.2649709236349E-04 -8.0287372047381E-04 -9.2545763953662E-03 + 350 3.4900000000000E+00 2.4314282298169E-06 -3.5896326371121E-05 3.1802167847022E-04 -8.9061267891499E-04 -8.2968252201810E-03 + 351 3.5000000000000E+00 2.0882142550042E-06 -3.2761983853537E-05 3.0871638937554E-04 -9.6888729704282E-04 -7.3621871290437E-03 + 352 3.5100000000000E+00 1.7758657815251E-06 -2.9724453229555E-05 2.9867466625305E-04 -1.0379425497453E-03 -6.4533793326832E-03 + 353 3.5200000000000E+00 1.4933793950879E-06 -2.6790642284224E-05 2.8798736977079E-04 -1.0980490571367E-03 -5.5728157551936E-03 + 354 3.5300000000000E+00 1.2396870993934E-06 -2.3966564111014E-05 2.7674253859806E-04 -1.1495001134021E-03 -4.7226193165966E-03 + 355 3.5400000000000E+00 1.0136651195235E-06 -2.1257366425190E-05 2.6502517701737E-04 -1.1926088384297E-03 -3.9046343079986E-03 + 356 3.5500000000000E+00 8.1414240155744E-07 -1.8667362854290E-05 2.5291707037967E-04 -1.2277054535747E-03 -3.1204388245504E-03 + 357 3.5600000000000E+00 6.3990878705150E-07 -1.6200065927574E-05 2.4049662720288E-04 -1.2551346822772E-03 -2.3713572212468E-03 + 358 3.5700000000000E+00 4.8972285750771E-07 -1.3858221549474E-05 2.2783874662647E-04 -1.2752532743558E-03 -1.6584725641039E-03 + 359 3.5800000000000E+00 3.6231941675248E-07 -1.1643844621824E-05 2.1501470999630E-04 -1.2884276560473E-03 -9.8263903871297E-04 + 360 3.5900000000000E+00 2.5641662679707E-07 -9.5582557130895E-06 2.0209209536587E-04 -1.2950317019535E-03 -3.4449429897546E-04 + 361 3.6000000000000E+00 1.7072275501140E-07 -7.6021183707497E-06 1.8913471358277E-04 -1.2954446322751E-03 2.5552829386671E-04 + 362 3.6100000000000E+00 1.0394256630918E-07 -5.7754770960597E-06 1.7620256492512E-04 -1.2900490292225E-03 8.1718753906151E-04 + 363 3.6200000000000E+00 5.4783310724169E-08 -4.0777955083795E-06 1.6335181477899E-04 -1.2792289769333E-03 1.3404224277034E-03 + 364 3.6300000000000E+00 2.1960352080808E-08 -2.5079948215321E-06 1.5063478756649E-04 -1.2633683172275E-03 1.8253403264792E-03 + 365 3.6400000000000E+00 4.2023895534089E-09 -1.0644921359085E-06 1.3809997724699E-04 -1.2428490254511E-03 2.2722053734769E-03 + 366 3.6500000000000E+00 2.5631609307991E-10 2.5476130945905E-07 1.2579207377032E-04 -1.2180496988691E-03 2.6814270695748E-03 + 367 3.6600000000000E+00 8.8916813853202E-09 1.4522423411147E-06 1.1375200381526E-04 -1.1893441598451E-03 3.0535491190256E-03 + 368 3.6700000000000E+00 2.8904789010502E-08 2.5308184434400E-06 1.0201698516200E-04 -1.1571001681118E-03 3.3892385099176E-03 + 369 3.6800000000000E+00 5.9122416925402E-08 3.4937110116974E-06 9.0620593244500E-05 -1.1216782416179E-03 3.6892748692143E-03 + 370 3.6900000000000E+00 9.8405175524189E-08 4.3444593076585E-06 7.9592839039702E-05 -1.0834305822284E-03 3.9545400976806E-03 + 371 3.7000000000000E+00 1.4565051133074E-07 5.0868852311454E-06 6.8960257214645E-05 -1.0427001033442E-03 4.1860082996715E-03 + 372 3.7100000000000E+00 1.9979535798840E-07 5.7250590700389E-06 5.8746003352836E-05 -9.9981955732876E-04 4.3847360285289E-03 + 373 3.7200000000000E+00 2.5981845707033E-07 6.2632661805194E-06 4.8969959701528E-05 -9.5511075796615E-04 4.5518528403902E-03 + 374 3.7300000000000E+00 3.2474234217628E-07 6.7059748777910E-06 3.9648847809889E-05 -9.0888389683623E-04 4.6885521944755E-03 + 375 3.7400000000000E+00 3.9363501728936E-07 7.0578053455123E-06 3.0796348099148E-05 -8.6143694785292E-04 4.7960826715096E-03 + 376 3.7500000000000E+00 4.6561132137204E-07 7.3234999164219E-06 2.2423224345776E-05 -8.1305515893291E-04 4.8757395584570E-03 + 377 3.7600000000000E+00 5.3983400890339E-07 7.5078944921479E-06 1.4537453402755E-05 -7.6401062530743E-04 4.9288567655902E-03 + 378 3.7700000000000E+00 6.1551454703242E-07 7.6158913761937E-06 7.1443583375807E-06 -7.1456194230353E-04 4.9567991142179E-03 + 379 3.7800000000000E+00 6.9191364954612E-07 7.6524333967064E-06 2.4674495837278E-07 -6.6495393332164E-04 4.9609549750694E-03 + 380 3.7900000000000E+00 7.6834155883738E-07 7.6224794264274E-06 -6.1549594190125E-06 -6.1541744957571E-04 4.9427292722243E-03 + 381 3.8000000000000E+00 8.4415808921467E-07 7.5309813164374E-06 -1.2062565623301E-05 -5.6616923806584E-04 4.9035368533139E-03 + 382 3.8100000000000E+00 9.1877244755464E-07 7.3828621876354E-06 -1.7479981001981E-05 -5.1741187401798E-04 4.8447962155333E-03 + 383 3.8200000000000E+00 9.9164284360620E-07 7.1829962214989E-06 -2.2413067914182E-05 -4.6933375406357E-04 4.7679236076567E-03 + 384 3.8300000000000E+00 1.0622759044515E-06 6.9361897639940E-06 -2.6869501788312E-05 -4.2210914704350E-04 4.6743274770885E-03 + 385 3.8400000000000E+00 1.1302259091503E-06 6.6471639499302E-06 -3.0858630679109E-05 -3.7589829785536E-04 4.5654032935586E-03 + 386 3.8500000000000E+00 1.1950938538540E-06 6.3205386396330E-06 -3.4391335483942E-05 -3.3084758205292E-04 4.4425287135830E-03 + 387 3.8600000000000E+00 1.2565263659354E-06 5.9608177996533E-06 -3.7479892376608E-05 -2.8708970637247E-04 4.3070591061424E-03 + 388 3.8700000000000E+00 1.3142144770419E-06 5.5723762266060E-06 -4.0137837266643E-05 -2.4474395265997E-04 4.1603234206456E-03 + 389 3.8800000000000E+00 1.3678922700380E-06 5.1594476054367E-06 -4.2379832846067E-05 -2.0391646144610E-04 4.0036203942139E-03 + 390 3.8900000000000E+00 1.4173354157919E-06 4.7261139160590E-06 -4.4221538961168E-05 -1.6470055116475E-04 3.8382150991971E-03 + 391 3.9000000000000E+00 1.4623596048628E-06 4.2762960674611E-06 -4.5679485814316E-05 -1.2717707149226E-04 3.6653358078875E-03 + 392 3.9100000000000E+00 1.5028188996469E-06 3.8137458407418E-06 -4.6770951506612E-05 -9.1414784728940E-05 3.4861711878901E-03 + 393 3.9200000000000E+00 1.5386040035973E-06 3.3420389854357E-06 -4.7513842895504E-05 -5.7470775479364E-05 3.3018677980723E-03 + 394 3.9300000000000E+00 1.5696404744032E-06 2.8645695212075E-06 -4.7926581151688E-05 -2.5390882330931E-05 3.1135278942400E-03 + 395 3.9400000000000E+00 1.5958868816428E-06 2.3845451468173E-06 -4.8027991484623E-05 4.7898490991753E-06 2.9222075242515E-03 + 396 3.9500000000000E+00 1.6173329240657E-06 1.9049837265278E-06 -4.7837197479213E-05 3.3046695517227E-05 2.7289149062589E-03 + 397 3.9600000000000E+00 1.6339975216385E-06 1.4287108244246E-06 -4.7373520487129E-05 5.9364771470138E-05 2.5346090837800E-03 + 398 3.9700000000000E+00 1.6459268785288E-06 9.5835819892088E-07 -4.6656383434441E-05 8.3738530727163E-05 2.3401988383400E-03 + 399 3.9800000000000E+00 1.6531925478650E-06 4.9636325464308E-07 -4.5705220259670E-05 1.0617126066614E-04 2.1465418601224E-03 + 400 3.9900000000000E+00 1.6558894839043E-06 4.4969361076968E-08 -4.4539389913538E-05 1.2667456708320E-04 1.9544441555533E-03 + 401 4.0000000000000E+00 1.6541341096897E-06 -3.9377298988681E-07 -4.3178095882239E-05 1.4526785600104E-04 1.7646596877288E-03 + 402 4.0100000000000E+00 1.6480623973590E-06 -8.1800424680566E-07 -4.1640310798466E-05 1.6197781235434E-04 1.5778902354646E-03 + 403 4.0200000000000E+00 1.6378279684055E-06 -1.2260531349435E-06 -3.9944706139865E-05 1.7683787763755E-04 1.3947854594003E-03 + 404 4.0300000000000E+00 1.6236002326766E-06 -1.6164333189202E-06 -3.8109587468431E-05 1.8988773112574E-04 1.2159431653420E-03 + 405 4.0400000000000E+00 1.6055625513792E-06 -1.9878394330479E-06 -3.6152834405636E-05 2.0117277186314E-04 1.0419097521663E-03 + 406 4.0500000000000E+00 1.5839104557174E-06 -2.3391425532275E-06 -3.4091846188536E-05 2.1074360894307E-04 8.7318083225364E-04 + 407 4.0600000000000E+00 1.5588499040051E-06 -2.6693851346492E-06 -3.1943491999228E-05 2.1865555665962E-04 7.1020201477841E-04 + 408 4.0700000000000E+00 1.5305955949641E-06 -2.9777754848399E-06 -2.9724066388209E-05 2.2496813898724E-04 5.5336983873075E-04 + 409 4.0800000000000E+00 1.4993693423084E-06 -3.2636818231014E-06 -2.7449249715647E-05 2.2974460498486E-04 4.0303284413707E-04 + 410 4.0900000000000E+00 1.4653985005629E-06 -3.5266259434996E-06 -2.5134073120147E-05 2.3305145320210E-04 2.5949277401821E-04 + 411 4.1000000000000E+00 1.4289144691056E-06 -3.7662765882459E-06 -2.2792888501517E-05 2.3495797182327E-04 1.2300588821323E-04 + 412 4.1100000000000E+00 1.3901512522087E-06 -3.9824425067273E-06 -2.0439342771542E-05 2.3553578968028E-04 -6.2156119710167E-06 + 413 4.1200000000000E+00 1.3493440963649E-06 -4.1750653031703E-06 -1.8086356656787E-05 2.3485844362044E-04 -1.2800206765300E-04 + 414 4.1300000000000E+00 1.3067282000253E-06 -4.3442120923715E-06 -1.5746107753537E-05 2.3300096143258E-04 -2.4222476162976E-04 + 415 4.1400000000000E+00 1.2625374913390E-06 -4.4900679814244E-06 -1.3430017560363E-05 2.3003945961584E-04 -3.4879423945827E-04 + 416 4.1500000000000E+00 1.2170034918259E-06 -4.6129284869767E-06 -1.1148742608835E-05 2.2605076083834E-04 -4.4765857350131E-04 + 417 4.1600000000000E+00 1.1703542459359E-06 -4.7131918322486E-06 -8.9121691906122E-06 2.2111202637528E-04 -5.3880156420320E-04 + 418 4.1700000000000E+00 1.1228133348875E-06 -4.7913512472090E-06 -6.7294117485373E-06 2.1530040862477E-04 -6.2224090272612E-04 + 419 4.1800000000000E+00 1.0745989658717E-06 -4.8479872594150E-06 -4.6088146386623E-06 2.0869272173084E-04 -6.9802629582907E-04 + 420 4.1900000000000E+00 1.0259231341932E-06 -4.8837599949632E-06 -2.5579570576647E-06 2.0136513001983E-04 -7.6623755929840E-04 + 421 4.2000000000000E+00 9.7699086982340E-07 -4.8994015940151E-06 -5.8366103316260E-07 1.9339285773597E-04 -8.2698270196929E-04 + 422 4.2100000000000E+00 9.2799955118179E-07 -4.8957086626616E-06 1.3079978006354E-06 1.8484991567867E-04 -8.8039598826562E-04 + 423 4.2200000000000E+00 8.7913829947593E-07 -4.8735348898027E-06 3.1116767954383E-06 1.7580884889190E-04 -9.2663600618606E-04 + 424 4.2300000000000E+00 8.3058744483609E-07 -4.8337837985830E-06 4.8227504459762E-06 1.6634050324920E-04 -9.6588373743573E-04 + 425 4.2400000000000E+00 7.8251806096681E-07 -4.7774016404085E-06 6.4372922921619E-06 1.5651381032989E-04 -9.9834063362583E-04 + 426 4.2500000000000E+00 7.3509157567347E-07 -4.7053705354274E-06 7.9520548234920E-06 1.4639559327106E-04 -1.0242267216099E-03 + 427 4.2600000000000E+00 6.8845944334458E-07 -4.6187017640718E-06 9.3644474514748E-06 1.3605038959968E-04 -1.0437787208082E-03 + 428 4.2700000000000E+00 6.4276288670591E-07 -4.5184293270113E-06 1.0672512877013E-05 1.2554029390067E-04 -1.0572481990734E-03 + 429 4.2800000000000E+00 5.9813270163598E-07 -4.4056037463279E-06 1.1874901967656E-05 1.1492481869256E-04 -1.0648997634762E-03 + 430 4.2900000000000E+00 5.5468912004527E-07 -4.2812860867763E-06 1.2970847243652E-05 1.0426077219202E-04 -1.0670092833782E-03 + 431 4.3000000000000E+00 5.1254173496350E-07 -4.1465423092073E-06 1.3960135395187E-05 9.3602155154274E-05 -1.0638621724449E-03 + 432 4.3100000000000E+00 4.7178947778861E-07 -4.0024378484821E-06 1.4843078685115E-05 8.3000073359602E-05 -1.0557517075900E-03 + 433 4.3200000000000E+00 4.3252064938299E-07 -3.8500325070865E-06 1.5620485648725E-05 7.2502667193139E-05 -1.0429774073028E-03 + 434 4.3300000000000E+00 3.9481300129894E-07 -3.6903756594110E-06 1.6293631221849E-05 6.2155057456222E-05 -1.0258434702430E-03 + 435 4.3400000000000E+00 3.5873386216791E-07 -3.5245017068377E-06 1.6864226197465E-05 5.1999305568283E-05 -1.0046572616504E-03 + 436 4.3500000000000E+00 3.2434030910331E-07 -3.3534259032699E-06 1.7334386639320E-05 4.2074389657850E-05 -9.7972787840493E-04 + 437 4.3600000000000E+00 2.9167937891838E-07 -3.1781404436103E-06 1.7706602918288E-05 3.2416194008928E-05 -9.5136476809750E-04 + 438 4.3700000000000E+00 2.6078831687439E-07 -2.9996108685242E-06 1.7983708745047E-05 2.3057512060537E-05 -9.1987641717950E-04 + 439 4.3800000000000E+00 2.3169485957193E-07 -2.8187728053051E-06 1.8168850444808E-05 1.4028062494144E-05 -8.8556911526777E-04 + 440 4.3900000000000E+00 2.0441754990780E-07 -2.6365289722758E-06 1.8265456194658E-05 5.3545169380848E-06 -8.4874577817900E-04 + 441 4.4000000000000E+00 1.7896607909149E-07 -2.4537465262218E-06 1.8277205839511E-05 -2.9394606702352E-06 -8.0970485291309E-04 + 442 4.4100000000000E+00 1.5534165428481E-07 -2.2712546974275E-06 1.8208001069277E-05 -1.0833164183511E-05 -7.6873929129090E-04 + 443 4.4200000000000E+00 1.3353738953138E-07 -2.0898427019966E-06 1.8061936006412E-05 -1.8308785480207E-05 -7.2613559089067E-04 + 444 4.4300000000000E+00 1.1353871343673E-07 -1.9102579805064E-06 1.7843268726321E-05 -2.5351345498364E-05 -6.8217291987577E-04 + 445 4.4400000000000E+00 9.5323795915831E-08 -1.7332046870775E-06 1.7556393236486E-05 -3.1948616754549E-05 -6.3712230456607E-04 + 446 4.4500000000000E+00 7.8863987263195E-08 -1.5593424663158E-06 1.7205812386293E-05 -3.8091038210721E-05 -5.9124589354074E-04 + 447 4.4600000000000E+00 6.4124266866819E-08 -1.3892855062796E-06 1.6796111763072E-05 -4.3771623251137E-05 -5.4479629677145E-04 + 448 4.4700000000000E+00 5.1063703954746E-08 -1.2236018247697E-06 1.6331934265429E-05 -4.8985860978255E-05 -4.9801598711698E-04 + 449 4.4800000000000E+00 3.9635919647540E-08 -1.0628128277506E-06 1.5817955996610E-05 -5.3731612445145E-05 -4.5113678082527E-04 + 450 4.4900000000000E+00 2.9789554556925E-08 -9.0739309353129E-07 1.5258863074065E-05 -5.8009001724699E-05 -4.0437938226811E-04 + 451 4.5000000000000E+00 2.1468739130227E-08 -7.5777037747217E-07 1.4659329448895E-05 -6.1820302507495E-05 -3.5795299314280E-04 + 452 4.5100000000000E+00 1.4613558083269E-08 -6.1432584652849E-07 1.4023996144933E-05 -6.5169821863607E-05 -3.1205499408188E-04 + 453 4.5200000000000E+00 9.1605163179659E-09 -4.7739450459904E-07 1.3357451418651E-05 -6.8063780338807E-05 -2.6687068346156E-04 + 454 4.5300000000000E+00 5.0429975458954E-09 -3.4726581338190E-07 1.2664212232071E-05 -7.0510190114523E-05 -2.2257308027445E-04 + 455 4.5400000000000E+00 2.1917137742454E-09 -2.2418449493323E-07 1.1948707050100E-05 -7.2518731860514E-05 -1.7932278852647E-04 + 456 4.5500000000000E+00 5.3515120225579E-10 -1.0835149680195E-07 1.1215259638152E-05 -7.4100629514435E-05 -1.3726791423013E-04 + 457 4.5600000000000E+00 2.2899938158366E-16 7.4886115989308E-11 1.0468074348354E-05 -7.5268525584863E-05 -9.6544041591059E-05 + 458 4.5700000000000E+00 5.1157524206084E-10 1.0097774876589E-07 9.7112225814047E-06 -7.6036356135129E-05 -5.7274260233920E-05 + 459 4.5800000000000E+00 1.9942248567383E-09 1.9428018135984E-07 8.9486303521853E-06 -7.6419225499146E-05 -1.9569240347976E-05 + 460 4.5900000000000E+00 4.3717208057623E-09 2.7994376323326E-07 8.1840673580973E-06 -7.6433283460352E-05 1.6472641528369E-05 + 461 4.6000000000000E+00 7.5676364201263E-09 3.5796694694396E-07 7.4211370823418E-06 -7.6095602764118E-05 5.0765134416708E-05 + 462 4.6100000000000E+00 1.1505708049209E-08 4.2838335015571E-07 6.6632681277896E-06 -7.5424058620275E-05 8.3233902660566E-05 + 463 4.6200000000000E+00 1.6110175081493E-08 4.9125997474955E-07 5.9137068712924E-06 -7.4437211424114E-05 1.1381627577180E-04 + 464 4.6300000000000E+00 2.1306107077168E-08 5.4669534538265E-07 5.1755111172161E-06 -7.3154190882291E-05 1.4246096260465E-04 + 465 4.6400000000000E+00 2.7019708814339E-08 5.9481759956612E-07 4.4515449847979E-06 -7.1594583965527E-05 1.6912773192761E-04 + 466 4.6500000000000E+00 3.3178604922428E-08 6.3578253556330E-07 3.7444749287811E-06 -6.9778326486717E-05 1.9378706246147E-04 + 467 4.6600000000000E+00 3.9712109655573E-08 6.6977160817762E-07 3.0567667054277E-06 -6.7725597035258E-05 2.1641976403641E-04 + 468 4.6700000000000E+00 4.6551471184676E-08 6.9698992063487E-07 2.3906835039337E-06 -6.5456716271787E-05 2.3701657502116E-04 + 469 4.6800000000000E+00 5.3630097397611E-08 7.1766419598716E-07 1.7482850258791E-06 -6.2992049906944E-05 2.5557773700022E-04 + 470 4.6900000000000E+00 6.0883764869187E-08 7.3204072677488E-07 1.1314274470408E-06 -6.0351915018597E-05 2.7211254782854E-04 + 471 4.7000000000000E+00 6.8250801383186E-08 7.4038335988279E-07 5.4176440044503E-07 -5.7556492689877E-05 2.8663890117690E-04 + 472 4.7100000000000E+00 7.5672252235760E-08 7.4297147431817E-07 -1.9251254859374E-08 -5.4625744157712E-05 2.9918280921620E-04 + 473 4.7200000000000E+00 8.3092027022649E-08 7.4009797661328E-07 -5.5036485677579E-07 -5.1579331596471E-05 3.0977791273319E-04 + 474 4.7300000000000E+00 9.0457022848343E-08 7.3206735024885E-07 -1.0505165533098E-06 -4.8436545044639E-05 3.1846498548614E-04 + 475 4.7400000000000E+00 9.7717231637446E-08 7.1919371790835E-07 -1.5188372409627E-06 -4.5216233170146E-05 3.2529142785224E-04 + 476 4.7500000000000E+00 1.0482582748457E-07 7.0179895416299E-07 -1.9546438320929E-06 -4.1936739408241E-05 3.3031075688699E-04 + 477 4.7600000000000E+00 1.1173923350954E-07 6.8021086446046E-07 -2.3574339032218E-06 -3.8615843893113E-05 3.3358209680546E-04 + 478 4.7700000000000E+00 1.1841717352625E-07 6.5476139429353E-07 -2.7268797842731E-06 -3.5270709426163E-05 3.3516966451120E-04 + 479 4.7800000000000E+00 1.2482270455013E-07 6.2578491683052E-07 -3.0628221439306E-06 -3.1917833223943E-05 3.3514226019674E-04 + 480 4.7900000000000E+00 1.3092223195801E-07 5.9361659334788E-07 -3.3652631234509E-06 -2.8573003978479E-05 3.3357276309073E-04 + 481 4.8000000000000E+00 1.3668551055275E-07 5.5859077841961E-07 -3.6343590303101E-06 -2.5251263021004E-05 3.3053762751548E-04 + 482 4.8100000000000E+00 1.4208562835386E-07 5.2103952552757E-07 -3.8704127127953E-06 -2.1966871345353E-05 3.2611639192858E-04 + 483 4.8200000000000E+00 1.4709897604681E-07 4.8129116759940E-07 -4.0738656251878E-06 -1.8733281395016E-05 3.2039119654577E-04 + 484 4.8300000000000E+00 1.5170520377590E-07 4.3966895386620E-07 -4.2452895724320E-06 -1.5563112890872E-05 3.1344630598345E-04 + 485 4.8400000000000E+00 1.5588716341378E-07 3.9648980230338E-07 -4.3853783258655E-06 -1.2468134297621E-05 3.0536765166812E-04 + 486 4.8500000000000E+00 1.5963083923770E-07 3.5206312602957E-07 -4.4949390471172E-06 -9.4592484849619E-06 2.9624238520671E-04 + 487 4.8600000000000E+00 1.6292526768042E-07 3.0668972438520E-07 -4.5748835087134E-06 -6.5464822438310E-06 2.8615844083032E-04 + 488 4.8700000000000E+00 1.6576244591779E-07 2.6066079814381E-07 -4.6262193716213E-06 -3.7389809694973E-06 2.7520412312946E-04 + 489 4.8800000000000E+00 1.6813723128167E-07 2.1425703349766E-07 -4.6500413558341E-06 -1.0450069375890E-06 2.6346770668020E-04 + 490 4.8900000000000E+00 1.7004723174724E-07 1.6774776121838E-07 -4.6475223455306E-06 1.5280587521760E-06 2.5103704959348E-04 + 491 4.9000000000000E+00 1.7149268891152E-07 1.2139023452206E-07 -4.6199046866681E-06 3.9737098925578E-06 2.3799923434086E-04 + 492 4.9100000000000E+00 1.7247635382994E-07 7.5428975130048E-08 -4.5684914669578E-06 6.2863057257823E-06 2.2444022229723E-04 + 493 4.9200000000000E+00 1.7300335634681E-07 3.0095198495443E-08 -4.4946378564538E-06 8.4610582356847E-06 2.1044452564435E-04 + 494 4.9300000000000E+00 1.7308107026511E-07 -1.4393652034629E-08 -4.3997427439426E-06 1.0494015967472E-05 1.9609490707063E-04 + 495 4.9400000000000E+00 1.7271897335531E-07 -5.7834304246042E-08 -4.2852404390245E-06 1.2382045129052E-05 1.8147209473173E-04 + 496 4.9500000000000E+00 1.7192850337753E-07 -1.0003797806107E-07 -4.1525925418980E-06 1.4122807959438E-05 1.6665451668356E-04 + 497 4.9600000000000E+00 1.7072291293379E-07 -1.4083060927735E-07 -4.0032801889176E-06 1.5714738470159E-05 1.5171806279222E-04 + 498 4.9700000000000E+00 1.6911712106499E-07 -1.8005300994077E-07 -3.8387964344521E-06 1.7157015939988E-05 1.3673586279133E-04 + 499 4.9800000000000E+00 1.6712756329205E-07 -2.1756095569995E-07 -3.6606388863879E-06 1.8449536276445E-05 1.2177808477370E-04 + 500 4.9900000000000E+00 1.6477204311371E-07 -2.5322518892139E-07 -3.4703027760553E-06 1.9592881561070E-05 1.0691176014969E-04 + 501 5.0000000000000E+00 1.6206958202970E-07 -2.8693136364639E-07 -3.2692742215656E-06 2.0588287834424E-05 9.2200624992179E-05 + 502 5.0100000000000E+00 1.5904027019841E-07 -3.1857992552503E-07 -3.0590238070674E-06 2.1437611369304E-05 7.7704981698271E-05 + 503 5.0200000000000E+00 1.5570512082262E-07 -3.4808592142746E-07 -2.8410006360944E-06 2.2143293895147E-05 6.3481585305332E-05 + 504 5.0300000000000E+00 1.5208592467143E-07 -3.7537875752923E-07 -2.6166266215574E-06 2.2708326547619E-05 4.9583546651532E-05 + 505 5.0400000000000E+00 1.4820510707008E-07 -4.0040190236728E-07 -2.3872911296530E-06 2.3136212906766E-05 3.6060255842211E-05 + 506 5.0500000000000E+00 1.4408559054915E-07 -4.2311253407164E-07 -2.1543461205187E-06 2.3430931706107E-05 2.2957329420544E-05 + 507 5.0600000000000E+00 1.3975065903486E-07 -4.4348114376265E-07 -1.9191015549611E-06 2.3596898736770E-05 1.0316562866375E-05 + 508 5.0700000000000E+00 1.3522382590740E-07 -4.6149109488143E-07 -1.6828211700271E-06 2.3638928382395E-05 -1.8241184517063E-06 + 509 5.0800000000000E+00 1.3052870932308E-07 -4.7713814157169E-07 -1.4467187583796E-06 2.3562195509694E-05 -1.3430658477840E-05 + 510 5.0900000000000E+00 1.2568891025068E-07 -4.9042991160895E-07 -1.2119547298912E-06 2.3372196964641E-05 -2.4472807987984E-05 + 511 5.1000000000000E+00 1.2072789530947E-07 -5.0138535620232E-07 -9.7963303675111E-07 2.3074713079155E-05 -3.4923770963793E-05 + 512 5.1100000000000E+00 1.1566888815403E-07 -5.1003417395441E-07 -7.5079859467515E-07 2.2675770080200E-05 -4.4760486322959E-05 + 513 5.1200000000000E+00 1.1053476449897E-07 -5.1641620808566E-07 -5.2643499009253E-07 2.2181602754026E-05 -5.3963589399336E-05 + 514 5.1300000000000E+00 1.0534795242303E-07 -5.2058082056512E-07 -3.0746252941532E-07 2.1598620367368E-05 -6.2519932845525E-05 + 515 5.1400000000000E+00 1.0013034217504E-07 -5.2258625559693E-07 -9.4736762266833E-08 2.0933369356196E-05 -7.0418905755270E-05 + 516 5.1500000000000E+00 9.4903200292840E-08 -5.2249898509828E-07 1.1095271674995E-07 2.0192503426535E-05 -7.7653710465784E-05 + 517 5.1600000000000E+00 8.9687089074662E-08 -5.2039303950519E-07 3.0888315660940E-07 1.9382702829006E-05 -8.4211136786075E-05 + 518 5.1700000000000E+00 8.4501796161126E-08 -5.1634934303960E-07 4.9839910739860E-07 1.8510698878800E-05 -9.0086187656359E-05 + 519 5.1800000000000E+00 7.9366268853558E-08 -5.1045503941860E-07 6.7891267465125E-07 1.7583152077293E-05 -9.5288495542508E-05 + 520 5.1900000000000E+00 7.4298553540561E-08 -5.0280280922821E-07 8.4990312509839E-07 1.6607022144777E-05 -9.9807269760031E-05 + 521 5.2000000000000E+00 6.9315745489854E-08 -4.9349020663139E-07 1.0109167972506E-06 1.5589047639492E-05 -1.0365624229057E-04 + 522 5.2100000000000E+00 6.4433943433438E-08 -4.8261899366981E-07 1.1615647837340E-06 1.4536101750107E-05 -1.0668021014405E-04 + 523 5.2200000000000E+00 5.9668209130859E-08 -4.7029447223966E-07 1.3015278698610E-06 1.3453892152803E-05 -1.0925285511019E-04 + 524 5.2300000000000E+00 5.5032536745816E-08 -4.5662484721742E-07 1.4305487981907E-06 1.2348315495650E-05 -1.1149910165614E-04 + 525 5.2400000000000E+00 5.0539827013660E-08 -4.4172059378903E-07 1.5484427978174E-06 1.1226767975738E-05 -1.1430732472086E-04 + 526 5.2500000000000E+00 4.6201866436911E-08 -4.2569382994574E-07 1.6550546441255E-06 1.0093297680912E-05 -1.1586649184300E-04 + 527 5.2600000000000E+00 4.2029314797304E-08 -4.0865772500204E-07 1.7502968651695E-06 8.9534961118780E-06 -1.1501695118054E-04 + 528 5.2700000000000E+00 3.8031697744106E-08 -3.9072579154267E-07 1.8341284850172E-06 7.7992309611824E-06 -1.0900995683392E-04 + 529 5.2800000000000E+00 3.4217404082395E-08 -3.7201175252824E-07 1.9066325567192E-06 6.6602348689109E-06 -1.0248491835833E-04 + 530 5.2900000000000E+00 3.0593689796362E-08 -3.5262868512932E-07 1.9679536930143E-06 5.5640308220428E-06 -1.0089316733208E-04 + 531 5.3000000000000E+00 2.7166687139602E-08 -3.3268922850738E-07 2.0181219384375E-06 4.5726069097233E-06 -1.1021805442650E-04 + 532 5.3100000000000E+00 2.3941417953709E-08 -3.1230257078419E-07 2.0574365285453E-06 3.6121038959968E-06 -1.2634874981982E-04 + 533 5.3200000000000E+00 2.0921812201779E-08 -2.9157487935963E-07 2.0863171113048E-06 2.5291037122300E-06 -1.3758527917053E-04 + 534 5.3300000000000E+00 1.8110731191971E-08 -2.7061008710179E-07 2.1058388218173E-06 1.1788244423796E-06 -1.3497853009327E-04 + 535 5.3400000000000E+00 1.5509994442313E-08 -2.4951248494997E-07 2.1158373087327E-06 -3.8431072736680E-07 -1.1306336162260E-04 + 536 5.3500000000000E+00 1.3120410472121E-08 -2.2838988177477E-07 2.1128716451737E-06 -1.6754946240811E-06 -7.3307074876541E-05 + 537 5.3600000000000E+00 1.0941874891472E-08 -2.0733511564415E-07 2.0950001869168E-06 -2.3705987896701E-06 -2.0350033591651E-05 + 538 5.3700000000000E+00 8.9734583313283E-09 -1.8641995869890E-07 2.0599070667153E-06 -2.2313144538584E-06 3.9644405221822E-05 + 539 5.3800000000000E+00 7.2126244210379E-09 -1.6579380067613E-07 2.0248756086060E-06 -1.7132140881949E-06 6.0272539240771E-05 + 540 5.3900000000000E+00 5.6564366918718E-09 -1.4553950935344E-07 1.9983783174265E-06 -1.2859211183696E-06 1.4941652145019E-05 + 541 5.4000000000000E+00 4.3015605973097E-09 -1.2592464027824E-07 1.9937667421163E-06 -1.2732367372749E-06 -1.3379355671290E-04 + 542 5.4100000000000E+00 3.1437463730403E-09 -1.0655775170044E-07 1.9856189003378E-06 -2.7013231159141E-06 -3.2667057733097E-04 + 543 5.4200000000000E+00 2.1783068178851E-09 -8.7318444614341E-08 1.9518788514054E-06 -6.1438858301921E-06 -5.1139268940989E-04 + 544 5.4300000000000E+00 1.3949513724961E-09 -6.7948180474695E-08 1.8697152868545E-06 -1.2329207577603E-05 -6.2811080105596E-04 + 545 5.4400000000000E+00 7.9315141160048E-10 -4.9319942641602E-08 1.7220815578159E-06 -1.9878033813438E-05 -6.3906672668722E-04 + 546 5.4500000000000E+00 3.6884136016365E-10 -3.2551861409292E-08 1.5013104900347E-06 -2.6893563608503E-05 -5.2608692268020E-04 + 547 5.4600000000000E+00 1.1663926729099E-10 -1.8755959564449E-08 1.2029117031998E-06 -3.1405961147770E-05 -2.7717709114935E-04 + 548 5.4700000000000E+00 7.3220254443294E-12 -8.5481751853887E-09 8.5244932903759E-07 -3.2312837703632E-05 6.5932038219893E-05 + 549 5.4800000000000E+00 -1.4506905674577E-11 -1.8327381617769E-09 5.0673807352928E-07 -2.9781867632440E-05 4.0663620619005E-04 + 550 5.4900000000000E+00 1.1065059939086E-12 1.6293767220058E-09 2.1690987515593E-07 -2.4172365237800E-05 6.5775490910960E-04 + 551 5.5000000000000E+00 7.1957896452494E-12 2.3518542870603E-09 2.9441340774737E-08 -1.6285413000202E-05 7.4067484079938E-04 + 552 5.5100000000000E+00 7.4293793985358E-12 1.5030020061227E-09 -7.2212124956044E-08 -8.0196718629374E-06 6.9033843815550E-04 + 553 5.5200000000000E+00 8.6533695138881E-13 1.1073230934656E-10 -1.0123463780415E-07 -9.7319558313507E-07 5.3589608624898E-04 + 554 5.5300000000000E+00 2.9094155402658E-13 -5.3409833506878E-10 -8.4400018129776E-08 2.8385266121138E-06 3.2828187073061E-04 + 555 5.5400000000000E+00 1.5483874123784E-13 -6.0859023376677E-10 -4.2244187823544E-08 4.0753078363853E-06 1.1388939286389E-04 + 556 5.5500000000000E+00 2.7783393297853E-15 -2.8916942923655E-10 3.1409753513902E-09 3.4327833373741E-06 -6.1834036281783E-05 + 557 5.5600000000000E+00 -3.2674499575917E-13 -3.7603529568553E-11 2.7811752151663E-08 2.0804163866073E-06 -1.5028577091524E-04 + 558 5.5700000000000E+00 -5.5459193516679E-13 3.2451173920012E-11 2.8363711654801E-08 6.8548792024475E-07 -1.5264319251038E-04 + 559 5.5800000000000E+00 -3.3881611106834E-13 3.2628912663700E-11 1.4969941699027E-08 -4.7451193984815E-07 -1.0263777543924E-04 + 560 5.5900000000000E+00 0.0000000000000E+00 3.3767728001276E-12 -1.5146449349685E-10 -1.0794043582871E-06 -3.7823763989778E-05 + 561 5.6000000000000E+00 0.0000000000000E+00 9.4717537816936E-12 -4.4143663816171E-09 -1.0080109000333E-06 4.2437295910045E-06 + 562 5.6100000000000E+00 0.0000000000000E+00 6.9662963351447E-12 -4.1210448793789E-09 -5.4052628710934E-07 2.9369782110673E-05 + 563 5.6200000000000E+00 0.0000000000000E+00 6.4376046665684E-13 -8.4454519955145E-10 4.3906453208343E-08 3.5769618267005E-05 + 564 5.6300000000000E+00 0.0000000000000E+00 -2.1551929639570E-12 4.4574152860536E-11 2.5561755488592E-07 2.9637142361316E-05 + 565 5.6400000000000E+00 0.0000000000000E+00 -2.4855988871580E-12 3.0269239343047E-10 2.4329370313615E-07 1.4933667124808E-05 + 566 5.6500000000000E+00 0.0000000000000E+00 -1.0001719040109E-12 1.9056769714665E-10 9.5252139955905E-08 -1.5924071087034E-06 + 567 5.6600000000000E+00 0.0000000000000E+00 1.4821343005824E-13 8.1242027002945E-11 -1.8517813829540E-08 -1.0717822194258E-05 + 568 5.6700000000000E+00 0.0000000000000E+00 2.7770226048885E-13 8.5577920031169E-11 -4.1863621084831E-08 -1.0419544859972E-05 + 569 5.6800000000000E+00 0.0000000000000E+00 1.8921645101118E-13 4.5526829078417E-11 -3.0421544755365E-08 -5.1597280225100E-06 + 570 5.6900000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -3.7215453959010E-12 -3.3183164470669E-09 1.0926862840118E-06 + 571 5.7000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -2.1005719960218E-11 7.1960930428364E-10 2.5512843889968E-06 + 572 5.7100000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -1.9594589014840E-11 2.1945084948266E-09 2.1582928443099E-06 + 573 5.7200000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -4.9817466165161E-12 1.0578117466502E-09 5.8187815913417E-07 + 574 5.7300000000000E+00 0.0000000000000E+00 0.0000000000000E+00 1.7465650850184E-12 7.5411678426017E-10 -2.1826975260581E-07 + 575 5.7400000000000E+00 0.0000000000000E+00 0.0000000000000E+00 2.5139549233218E-12 7.0412692791175E-10 -3.6224914214192E-07 + 576 5.7500000000000E+00 0.0000000000000E+00 0.0000000000000E+00 1.4190691964767E-12 3.1139892215040E-10 -2.2484137455386E-07 + 577 5.7600000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -4.1845701242275E-14 -8.4479338359746E-11 -2.0837694360313E-08 + 578 5.7700000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -1.3088478506061E-13 -1.9364319184594E-10 7.8288905340933E-09 + 579 5.7800000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -1.1480437022639E-13 -1.5562081533134E-10 1.6871756921309E-08 + 580 5.7900000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -1.9141196533226E-14 -2.4564506180686E-11 7.1371701670775E-09 + 581 5.8000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 1.9250975743002E-11 7.0100500150980E-09 + 582 5.8100000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 2.4572052754407E-11 6.0357710457226E-09 + 583 5.8200000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 1.2523814562574E-11 2.3664629010087E-09 + 584 5.8300000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -6.8751033536732E-13 -9.3582002228989E-10 + 585 5.8400000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -1.7765994132252E-12 -1.7538817581140E-09 + 586 5.8500000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -1.4821184587610E-12 -1.3324356477270E-09 + 587 5.8600000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -2.0443503404030E-13 -1.6381191710057E-10 + 588 5.8700000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 5.0335789862651E-14 1.9424153136281E-10 + 589 5.8800000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 6.5265402948415E-14 2.3622022618044E-10 + 590 5.8900000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 3.4364634209576E-14 1.1985136279837E-10 + 591 5.9000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -7.8061296565361E-12 + 592 5.9100000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -2.0675473604723E-11 + 593 5.9200000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -1.7632119695098E-11 + 594 5.9300000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -3.2663318280309E-12 + 595 5.9400000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 8.3868060024559E-13 + 596 5.9500000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 1.1491600165116E-12 + 597 5.9600000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 6.6541701479568E-13 + 598 5.9700000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -8.1227092968016E-15 + 599 5.9800000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -2.9313981203294E-14 + 600 5.9900000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -2.8026838005393E-14 + 1 0.0000000000000E+00 8.6492087511576E-03 7.5898950798268E+01 1.8182964717041E+04 + 2 1.0000000000000E-02 8.6685331430122E-03 5.7548082370848E+01 1.3844112022512E+04 + 3 2.0000000000000E-02 8.7265246887720E-03 4.3586713328548E+01 1.0610597434208E+04 + 4 3.0000000000000E-02 8.8232384369704E-03 3.2839757225619E+01 8.1612268195679E+03 + 5 4.0000000000000E-02 8.9587658769047E-03 2.4550591844940E+01 6.2914344955091E+03 + 6 5.0000000000000E-02 9.1332345557351E-03 1.8181318747892E+01 4.8599856052453E+03 + 7 6.0000000000000E-02 9.3468075437353E-03 1.3318088324809E+01 3.7624359065834E+03 + 8 7.0000000000000E-02 9.5996827507556E-03 9.6360345233155E+00 2.9200893248911E+03 + 9 8.0000000000000E-02 9.8920920969573E-03 6.8783634318632E+00 2.2731936239226E+03 + 10 9.0000000000000E-02 1.0224300541455E-02 4.8415521791725E+00 1.7761919148744E+03 + 11 1.0000000000000E-01 1.0596604973079E-02 3.3641775581878E+00 1.3942558689869E+03 + 12 1.1000000000000E-01 1.1009332968024E-02 2.3182557500211E+00 1.1007057721649E+03 + 13 1.2000000000000E-01 1.1462841419657E-02 1.6024416906498E+00 8.7507203208413E+02 + 14 1.3000000000000E-01 1.1957515046225E-02 1.1366493180986E+00 7.0163026657095E+02 + 15 1.4000000000000E-01 1.2493764782630E-02 8.5777485969639E-01 5.6828980011358E+02 + 16 1.5000000000000E-01 1.3072026062808E-02 7.1628473524584E-01 4.6574760562645E+02 + 17 1.6000000000000E-01 1.3692756999557E-02 6.7348603737343E-01 3.8684253830092E+02 + 18 1.7000000000000E-01 1.4356436468958E-02 6.9933901406702E-01 3.2606125463045E+02 + 19 1.8000000000000E-01 1.5063562106716E-02 7.7070182241027E-01 2.7915936587647E+02 + 20 1.9000000000000E-01 1.5814648223932E-02 8.6992083583428E-01 2.4287037940507E+02 + 21 2.0000000000000E-01 1.6610223649912E-02 9.8369718922413E-01 2.1468170287545E+02 + 22 2.1000000000000E-01 1.7450829509682E-02 1.1021740368940E+00 1.9266204058085E+02 + 23 2.2000000000000E-01 1.8337016943899E-02 1.2182007197101E+00 1.7532831560770E+02 + 24 2.3000000000000E-01 1.9269344778762E-02 1.3267401671993E+00 1.6154308502927E+02 + 25 2.4000000000000E-01 2.0248377153498E-02 1.4243938149977E+00 1.5043550162417E+02 + 26 2.5000000000000E-01 2.1274681112826E-02 1.5090235409282E+00 1.4134042574400E+02 + 27 2.6000000000000E-01 2.2348824171650E-02 1.5794530552868E+00 1.3375147982320E+02 + 28 2.7000000000000E-01 2.3471371859025E-02 1.6352330425239E+00 1.2728477940860E+02 + 29 2.8000000000000E-01 2.4642885248216E-02 1.6764563128715E+00 1.2165083517203E+02 + 30 2.9000000000000E-01 2.5863918479405E-02 1.7036117651392E+00 1.1663273414796E+02 + 31 3.0000000000000E-01 2.7135016281310E-02 1.7174687334530E+00 1.1206918444468E+02 + 32 3.1000000000000E-01 2.8456711497715E-02 1.7189856176794E+00 1.0784135433519E+02 + 33 3.2000000000000E-01 2.9829522624566E-02 1.7092382559428E+00 1.0386268061360E+02 + 34 3.3000000000000E-01 3.1253951363016E-02 1.6893644320109E+00 1.0007099773270E+02 + 35 3.4000000000000E-01 3.2730480193438E-02 1.6605215144285E+00 9.6422475144848E+01 + 36 3.5000000000000E-01 3.4259569975168E-02 1.6238546966536E+00 9.2886959127906E+01 + 37 3.6000000000000E-01 3.5841657576397E-02 1.5804737229338E+00 8.9444403132058E+01 + 38 3.7000000000000E-01 3.7477153538350E-02 1.5314363547450E+00 8.6082140650899E+01 + 39 3.8000000000000E-01 3.9166439777625E-02 1.4777371531793E+00 8.2792809666863E+01 + 40 3.9000000000000E-01 4.0909867330300E-02 1.4203004222736E+00 7.9572780611711E+01 + 41 4.0000000000000E-01 4.2707754141165E-02 1.3599763805148E+00 7.6420973029725E+01 + 42 4.1000000000000E-01 4.4560382901260E-02 1.2975398090408E+00 7.3337971859465E+01 + 43 4.2000000000000E-01 4.6467998936689E-02 1.2336905723784E+00 7.0325374169284E+01 + 44 4.3000000000000E-01 4.8430808151525E-02 1.1690555272853E+00 6.7385312627638E+01 + 45 4.4000000000000E-01 5.0448975027512E-02 1.1041914327081E+00 6.4520113988549E+01 + 46 4.5000000000000E-01 5.2522620683159E-02 1.0395885532884E+00 6.1732060210401E+01 + 47 4.6000000000000E-01 5.4651820994746E-02 9.7567471361306E-01 5.9023227102674E+01 + 48 4.7000000000000E-01 5.6836604781750E-02 9.1281961318296E-01 5.6395381070225E+01 + 49 4.8000000000000E-01 5.9076952059157E-02 8.5133925500690E-01 5.3849918952442E+01 + 50 4.9000000000000E-01 6.1372792359156E-02 7.9150037554519E-01 5.1387839408900E+01 + 51 5.0000000000000E-01 6.3724003124753E-02 7.3352479185273E-01 4.9009736996539E+01 + 52 5.1000000000000E-01 6.6130408177894E-02 6.7759360437747E-01 4.6715812181533E+01 + 53 5.2000000000000E-01 6.8591776264764E-02 6.2385121192990E-01 4.4505892161115E+01 + 54 5.3000000000000E-01 7.1107819681032E-02 5.7240910966399E-01 4.2379458637858E+01 + 55 5.4000000000000E-01 7.3678192979908E-02 5.2334945217457E-01 4.0335679670512E+01 + 56 5.5000000000000E-01 7.6302491765990E-02 4.7672837258211E-01 3.8373443483562E+01 + 57 5.6000000000000E-01 7.8980251578006E-02 4.3257905521061E-01 3.6491392701015E+01 + 58 5.7000000000000E-01 8.1710946863656E-02 3.9091456455448E-01 3.4687957916735E+01 + 59 5.8000000000000E-01 8.4493990049887E-02 3.5173043699648E-01 3.2961389853995E+01 + 60 5.9000000000000E-01 8.7328730712023E-02 3.1500704444450E-01 3.1309789624407E+01 + 61 6.0000000000000E-01 9.0214454845264E-02 2.8071174091872E-01 2.9731136789464E+01 + 62 6.1000000000000E-01 9.3150384242152E-02 2.4880080431823E-01 2.8223315071130E+01 + 63 6.2000000000000E-01 9.6135675979635E-02 2.1922118627575E-01 2.6784135662581E+01 + 64 6.3000000000000E-01 9.9169422019389E-02 1.9191208328604E-01 2.5411358165286E+01 + 65 6.4000000000000E-01 1.0225064892509E-01 1.6680634226584E-01 2.4102709230998E+01 + 66 6.5000000000000E-01 1.0537831770022E-01 1.4383171344696E-01 2.2855899022410E+01 + 67 6.6000000000000E-01 1.0855132375004E-01 1.2291196308122E-01 2.1668635628383E+01 + 68 6.7000000000000E-01 1.1176849697108E-01 1.0396785789639E-01 2.0538637582135E+01 + 69 6.8000000000000E-01 1.1502860197160E-01 8.6918032624176E-02 1.9463644636048E+01 + 70 6.9000000000000E-01 1.1833033842607E-01 7.1679751256327E-02 1.8441426946850E+01 + 71 7.0000000000000E-01 1.2167234156654E-01 5.8169571995292E-02 1.7469792821346E+01 + 72 7.1000000000000E-01 1.2505318281373E-01 4.6303925171861E-02 1.6546595166693E+01 + 73 7.2000000000000E-01 1.2847137054994E-01 3.5999612715368E-02 1.5669736781484E+01 + 74 7.3000000000000E-01 1.3192535103596E-01 2.7174237094128E-02 1.4837174615052E+01 + 75 7.4000000000000E-01 1.3541350947350E-01 1.9746567001255E-02 1.4046923113154E+01 + 76 7.5000000000000E-01 1.3893417121438E-01 1.3636846449018E-02 1.3297056758700E+01 + 77 7.6000000000000E-01 1.4248560311708E-01 8.7670533567250E-03 1.2585711906897E+01 + 78 7.7000000000000E-01 1.4606601505105E-01 5.0611131745418E-03 1.1911088005111E+01 + 79 7.8000000000000E-01 1.4967356154832E-01 2.4450725792234E-03 1.1271448279079E+01 + 80 7.9000000000000E-01 1.5330634360156E-01 8.4723780763307E-04 1.0665119958934E+01 + 81 8.0000000000000E-01 1.5696241060725E-01 1.9828175920176E-04 1.0090494111331E+01 + 82 8.1000000000000E-01 1.6063976245176E-01 4.3132359808715E-04 9.5460251361205E+00 + 83 8.2000000000000E-01 1.6433635173780E-01 1.4819842182580E-03 9.0302299802279E+00 + 84 8.3000000000000E-01 1.6805008614782E-01 3.2884205983285E-03 8.5416871151734E+00 + 85 8.4000000000000E-01 1.7177883094043E-01 5.7913417659188E-03 8.0790353193568E+00 + 86 8.5000000000000E-01 1.7552041157535E-01 8.9340088117211E-03 7.6409723012677E+00 + 87 8.6000000000000E-01 1.7927261646155E-01 1.2662221139403E-02 7.2262531953980E+00 + 88 8.7000000000000E-01 1.8303319982268E-01 1.6924290907114E-02 6.8336889586412E+00 + 89 8.8000000000000E-01 1.8679988467342E-01 2.1671007407768E-02 6.4621446913872E+00 + 90 8.9000000000000E-01 1.9057036589964E-01 2.6855592946811E-02 6.1105379043249E+00 + 91 9.0000000000000E-01 1.9434231343452E-01 3.2433651605955E-02 5.7778367491090E+00 + 92 9.1000000000000E-01 1.9811337552261E-01 3.8363112127921E-02 5.4630582285084E+00 + 93 9.2000000000000E-01 2.0188118206302E-01 4.4604166019045E-02 5.1652663994001E+00 + 94 9.3000000000000E-01 2.0564334802239E-01 5.1119201842062E-02 4.8835705799775E+00 + 95 9.4000000000000E-01 2.0939747690813E-01 5.7872736559509E-02 4.6171235707807E+00 + 96 9.5000000000000E-01 2.1314116429165E-01 6.4831344687400E-02 4.3651198976060E+00 + 97 9.6000000000000E-01 2.1687200137139E-01 7.1963585928340E-02 4.1267940829897E+00 + 98 9.7000000000000E-01 2.2058757856462E-01 7.9239931871725E-02 3.9014189517697E+00 + 99 9.8000000000000E-01 2.2428548911738E-01 8.6632692275554E-02 3.6883039751864E+00 + 100 9.9000000000000E-01 2.2796333272100E-01 9.4115941378420E-02 3.4867936570778E+00 + 101 1.0000000000000E+00 2.3161871912433E-01 1.0166544463115E-01 3.2962659649382E+00 + 102 1.0100000000000E+00 2.3524927172995E-01 1.0925858618419E-01 3.1161308079278E+00 + 103 1.0200000000000E+00 2.3885263116330E-01 1.1687429741915E-01 2.9458285633342E+00 + 104 1.0300000000000E+00 2.4242645880322E-01 1.2449298676954E-01 2.7848286524845E+00 + 105 1.0400000000000E+00 2.4596844026285E-01 1.3209647103770E-01 2.6326281666718E+00 + 106 1.0500000000000E+00 2.4947628880991E-01 1.3966790837952E-01 2.4887505432976E+00 + 107 1.0600000000000E+00 2.5294774871555E-01 1.4719173309815E-01 2.3527442921161E+00 + 108 1.0700000000000E+00 2.5638059852141E-01 1.5465359235981E-01 2.2241817712071E+00 + 109 1.0800000000000E+00 2.5977265421485E-01 1.6204028492001E-01 2.1026580120808E+00 + 110 1.0900000000000E+00 2.6312177230268E-01 1.6933970192670E-01 1.9877895931406E+00 + 111 1.1000000000000E+00 2.6642585277430E-01 1.7654076984702E-01 1.8792135605717E+00 + 112 1.1100000000000E+00 2.6968284194564E-01 1.8363339554699E-01 1.7765863956070E+00 + 113 1.1200000000000E+00 2.7289073517586E-01 1.9060841353847E-01 1.6795830270181E+00 + 114 1.1300000000000E+00 2.7604757944942E-01 1.9745753539344E-01 1.5878958876029E+00 + 115 1.1400000000000E+00 2.7915147581686E-01 2.0417330131444E-01 1.5012340133797E+00 + 116 1.1500000000000E+00 2.8220058168814E-01 2.1074903383852E-01 1.4193221841530E+00 + 117 1.1600000000000E+00 2.8519311297343E-01 2.1717879364292E-01 1.3419001040841E+00 + 118 1.1700000000000E+00 2.8812734606658E-01 2.2345733741168E-01 1.2687216208781E+00 + 119 1.1800000000000E+00 2.9100161966782E-01 2.2958007771432E-01 1.1995539821900E+00 + 120 1.1900000000000E+00 2.9381433644242E-01 2.3554304483998E-01 1.1341771278493E+00 + 121 1.2000000000000E+00 2.9656396451341E-01 2.4134285052305E-01 1.0723830165083E+00 + 122 1.2100000000000E+00 2.9924903878685E-01 2.4697665348876E-01 1.0139749853329E+00 + 123 1.2200000000000E+00 3.0186816210922E-01 2.5244212673998E-01 9.5876714137103E-01 + 124 1.2300000000000E+00 3.0442000625707E-01 2.5773742649877E-01 9.0658378325825E-01 + 125 1.2400000000000E+00 3.0690331276010E-01 2.6286116270858E-01 8.5725885194928E-01 + 126 1.2500000000000E+00 3.0931689355936E-01 2.6781237099546E-01 8.1063540919539E-01 + 127 1.2600000000000E+00 3.1165963150326E-01 2.7259048597886E-01 7.6656514252476E-01 + 128 1.2700000000000E+00 3.1393048068453E-01 2.7719531581594E-01 7.2490789552332E-01 + 129 1.2800000000000E+00 3.1612846662214E-01 2.8162701785681E-01 6.8553122225633E-01 + 130 1.2900000000000E+00 3.1825268629280E-01 2.8588607528374E-01 6.4830996471684E-01 + 131 1.3000000000000E+00 3.2030230801726E-01 2.8997327460480E-01 6.1312585223548E-01 + 132 1.3100000000000E+00 3.2227657120708E-01 2.9388968387245E-01 5.7986712183515E-01 + 133 1.3200000000000E+00 3.2417478597828E-01 2.9763663150203E-01 5.4842815856452E-01 + 134 1.3300000000000E+00 3.2599633263849E-01 3.0121568557280E-01 5.1870915489450E-01 + 135 1.3400000000000E+00 3.2774066105485E-01 3.0462863350783E-01 4.9061578831091E-01 + 136 1.3500000000000E+00 3.2940728991004E-01 3.0787746204769E-01 4.6405891628342E-01 + 137 1.3600000000000E+00 3.3099580585438E-01 3.1096433745675E-01 4.3895428783485E-01 + 138 1.3700000000000E+00 3.3250586256185E-01 3.1389158593064E-01 4.1522227097430E-01 + 139 1.3800000000000E+00 3.3393717969833E-01 3.1666167420689E-01 3.9278759529188E-01 + 140 1.3900000000000E+00 3.3528954181041E-01 3.1927719041805E-01 3.7157910904115E-01 + 141 1.4000000000000E+00 3.3656279714299E-01 3.2174082526403E-01 3.5152955005700E-01 + 142 1.4100000000000E+00 3.3775685639415E-01 3.2405535361818E-01 3.3257532987198E-01 + 143 1.4200000000000E+00 3.3887169141562E-01 3.2622361671402E-01 3.1465633040322E-01 + 144 1.4300000000000E+00 3.3990733386692E-01 3.2824850508652E-01 2.9771571258554E-01 + 145 1.4400000000000E+00 3.4086387383122E-01 3.3013294245884E-01 2.8169973632637E-01 + 146 1.4500000000000E+00 3.4174145840085E-01 3.3187987077105E-01 2.6655759115582E-01 + 147 1.4600000000000E+00 3.4254029023979E-01 3.3349223654028E-01 2.5224123694274E-01 + 148 1.4700000000000E+00 3.4326062613045E-01 3.3497297872060E-01 2.3870525404797E-01 + 149 1.4800000000000E+00 3.4390277551163E-01 3.3632501819793E-01 2.2590670228983E-01 + 150 1.4900000000000E+00 3.4446709901401E-01 3.3755124901015E-01 2.1380498810759E-01 + 151 1.5000000000000E+00 3.4495400699931E-01 3.3865453133112E-01 2.0236173932613E-01 + 152 1.5100000000000E+00 3.4536395810866E-01 3.3963768620013E-01 1.9154068695073E-01 + 153 1.5200000000000E+00 3.4569745782517E-01 3.4050349192251E-01 1.8130755345361E-01 + 154 1.5300000000000E+00 3.4595505705540E-01 3.4125468201446E-01 1.7162994705420E-01 + 155 1.5400000000000E+00 3.4613735073382E-01 3.4189394452130E-01 1.6247726153933E-01 + 156 1.5500000000000E+00 3.4624497645360E-01 3.4242392250444E-01 1.5382058121764E-01 + 157 1.5600000000000E+00 3.4627861312692E-01 3.4284721547158E-01 1.4563259065107E-01 + 158 1.5700000000000E+00 3.4623897967711E-01 3.4316638151647E-01 1.3788748885345E-01 + 159 1.5800000000000E+00 3.4612683376461E-01 3.4338393993892E-01 1.3056090768738E-01 + 160 1.5900000000000E+00 3.4594297054804E-01 3.4350237413116E-01 1.2362983424536E-01 + 161 1.6000000000000E+00 3.4568822148133E-01 3.4352413453990E-01 1.1707253699184E-01 + 162 1.6100000000000E+00 3.4536345314716E-01 3.4345164154329E-01 1.1086849553548E-01 + 163 1.6200000000000E+00 3.4496956612661E-01 3.4328728811562E-01 1.0499833386165E-01 + 164 1.6300000000000E+00 3.4450749390443E-01 3.4303344218400E-01 9.9443756900674E-02 + 165 1.6400000000000E+00 3.4397820180889E-01 3.4269244861533E-01 9.4187490311701E-02 + 166 1.6500000000000E+00 3.4338268598468E-01 3.4226663079957E-01 8.9213223366238E-02 + 167 1.6600000000000E+00 3.4272197239719E-01 3.4175829182042E-01 8.4505554819492E-02 + 168 1.6700000000000E+00 3.4199711586584E-01 3.4116971522471E-01 8.0049941658134E-02 + 169 1.6800000000000E+00 3.4120919912423E-01 3.4050316541689E-01 7.5832650612780E-02 + 170 1.6900000000000E+00 3.4035933190408E-01 3.3976088771597E-01 7.1840712322422E-02 + 171 1.7000000000000E+00 3.3944865004038E-01 3.3894510811885E-01 6.8061878037022E-02 + 172 1.7100000000000E+00 3.3847831459434E-01 3.3805803281712E-01 6.4484578743844E-02 + 173 1.7200000000000E+00 3.3744951099112E-01 3.3710184751499E-01 6.1097886603064E-02 + 174 1.7300000000000E+00 3.3636344816882E-01 3.3607871659427E-01 5.7891478578897E-02 + 175 1.7400000000000E+00 3.3522135773554E-01 3.3499078216898E-01 5.4855602153993E-02 + 176 1.7500000000000E+00 3.3402449313096E-01 3.3384016306818E-01 5.1981043017084E-02 + 177 1.7600000000000E+00 3.3277412878922E-01 3.3262895378089E-01 4.9259094616739E-02 + 178 1.7700000000000E+00 3.3147155929974E-01 3.3135922339175E-01 4.6681529477529E-02 + 179 1.7800000000000E+00 3.3011809856286E-01 3.3003301453190E-01 4.4240572178815E-02 + 180 1.7900000000000E+00 3.2871507893744E-01 3.2865234236423E-01 4.1928873900508E-02 + 181 1.8000000000000E+00 3.2726385037730E-01 3.2721919361862E-01 3.9739488444602E-02 + 182 1.8100000000000E+00 3.2576577955429E-01 3.2573552568871E-01 3.7665849645754E-02 + 183 1.8200000000000E+00 3.2422224896540E-01 3.2420326579859E-01 3.5701750088761E-02 + 184 1.8300000000000E+00 3.2263465602195E-01 3.2262431024507E-01 3.3841321055241E-02 + 185 1.8400000000000E+00 3.2100441212181E-01 3.2100052371865E-01 3.2079013626260E-02 + 186 1.8500000000000E+00 3.1933294170812E-01 3.1933373870482E-01 3.0409580871907E-02 + 187 1.8600000000000E+00 3.1762168130647E-01 3.1762575496524E-01 2.8828061062920E-02 + 188 1.8700000000000E+00 3.1587207852599E-01 3.1587833909753E-01 2.7329761843389E-02 + 189 1.8800000000000E+00 3.1408559102910E-01 3.1409322417139E-01 2.5910245307306E-02 + 190 1.8900000000000E+00 3.1226368548404E-01 3.1227210943794E-01 2.4565313925234E-02 + 191 1.9000000000000E+00 3.1040783648594E-01 3.1041666010880E-01 2.3290997270698E-02 + 192 1.9100000000000E+00 3.0851952543018E-01 3.0852850720111E-01 2.2083539499048E-02 + 193 1.9200000000000E+00 3.0660023944030E-01 3.0660924744446E-01 2.0939387534454E-02 + 194 1.9300000000000E+00 3.0465147007379E-01 3.0466044324562E-01 1.9855179923461E-02 + 195 1.9400000000000E+00 3.0267470801257E-01 3.0268362270695E-01 1.8827736316099E-02 + 196 1.9500000000000E+00 3.0067143153747E-01 3.0068027969450E-01 1.7854047537942E-02 + 197 1.9600000000000E+00 2.9864309427517E-01 2.9865187395181E-01 1.6931266218772E-02 + 198 1.9700000000000E+00 2.9659112090076E-01 2.9659983125569E-01 1.6056697945629E-02 + 199 1.9800000000000E+00 2.9451690392460E-01 2.9452554361037E-01 1.5227792909917E-02 + 200 1.9900000000000E+00 2.9242180152949E-01 2.9243036947658E-01 1.4442138020170E-02 + 201 2.0000000000000E+00 2.9030713851166E-01 2.9031563403231E-01 1.3697449453738E-02 + 202 2.0100000000000E+00 2.8817420715610E-01 2.8818262946231E-01 1.2991565622273E-02 + 203 2.0200000000000E+00 2.8602426686199E-01 2.8603261527345E-01 1.2322440527402E-02 + 204 2.0300000000000E+00 2.8385854473914E-01 2.8386681863331E-01 1.1688137484384E-02 + 205 2.0400000000000E+00 2.8167823591561E-01 2.8168643472961E-01 1.1086823192846E-02 + 206 2.0500000000000E+00 2.7948450391913E-01 2.7949262714808E-01 1.0516762134925E-02 + 207 2.0600000000000E+00 2.7727848107219E-01 2.7728652826692E-01 9.9763112823504E-03 + 208 2.0700000000000E+00 2.7506126890062E-01 2.7506923966567E-01 9.4639150949990E-03 + 209 2.0800000000000E+00 2.7283393855527E-01 2.7284183254690E-01 8.9781007945424E-03 + 210 2.0900000000000E+00 2.7059753124470E-01 2.7060534816893E-01 8.5174738977439E-03 + 211 2.1000000000000E+00 2.6835305867751E-01 2.6836079828826E-01 8.0807139947922E-03 + 212 2.1100000000000E+00 2.6610150351290E-01 2.6610916561015E-01 7.6665707590124E-03 + 213 2.1200000000000E+00 2.6384381981822E-01 2.6385140424620E-01 7.2738601749955E-03 + 214 2.1300000000000E+00 2.6158093353228E-01 2.6158844017775E-01 6.9014609729602E-03 + 215 2.1400000000000E+00 2.5931374293343E-01 2.5932117172396E-01 6.5483112578863E-03 + 216 2.1500000000000E+00 2.5704311911137E-01 2.5705047001371E-01 6.2134053225235E-03 + 217 2.1600000000000E+00 2.5476990644190E-01 2.5477717946035E-01 5.8957906341206E-03 + 218 2.1700000000000E+00 2.5249492306362E-01 2.5250211823848E-01 5.5945649852098E-03 + 219 2.1800000000000E+00 2.5021896135599E-01 2.5022607876204E-01 5.3088737993699E-03 + 220 2.1900000000000E+00 2.4794278841800E-01 2.4794982816303E-01 5.0379075833817E-03 + 221 2.2000000000000E+00 2.4566714654678E-01 2.4567410877014E-01 4.7808995176799E-03 + 222 2.2100000000000E+00 2.4339275371562E-01 2.4339963858684E-01 4.5371231774870E-03 + 223 2.2200000000000E+00 2.4112030405089E-01 2.4112711176832E-01 4.3058903774138E-03 + 224 2.2300000000000E+00 2.3885046830728E-01 2.3885719909678E-01 4.0865491327388E-03 + 225 2.2400000000000E+00 2.3658389434101E-01 2.3659054845471E-01 3.8784817309127E-03 + 226 2.2500000000000E+00 2.3432120758061E-01 2.3432778529561E-01 3.6811029072740E-03 + 227 2.2600000000000E+00 2.3206301149474E-01 2.3206951311198E-01 3.4938581192347E-03 + 228 2.2700000000000E+00 2.2980988805693E-01 2.2981631389999E-01 3.3162219135516E-03 + 229 2.2800000000000E+00 2.2756239820675E-01 2.2756874862074E-01 3.1476963815483E-03 + 230 2.2900000000000E+00 2.2532108230721E-01 2.2532735765770E-01 2.9878096975173E-03 + 231 2.3000000000000E+00 2.2308646059812E-01 2.2309266127006E-01 2.8361147357403E-03 + 232 2.3100000000000E+00 2.2085903364511E-01 2.2086516004182E-01 2.6921877618321E-03 + 233 2.3200000000000E+00 2.1863928278419E-01 2.1864533532638E-01 2.5556271943395E-03 + 234 2.3300000000000E+00 2.1642767056156E-01 2.1643364968637E-01 2.4260524327900E-03 + 235 2.3400000000000E+00 2.1422464116854E-01 2.1423054732864E-01 2.3031027485747E-03 + 236 2.3500000000000E+00 2.1203062087146E-01 2.1203645453413E-01 2.1864362352136E-03 + 237 2.3600000000000E+00 2.0984601843631E-01 2.0985178008258E-01 2.0757288148054E-03 + 238 2.3700000000000E+00 2.0767122554805E-01 2.0767691567190E-01 1.9706732976080E-03 + 239 2.3800000000000E+00 2.0550661722452E-01 2.0551223633207E-01 1.8709784918695E-03 + 240 2.3900000000000E+00 2.0335255222473E-01 2.0335810083342E-01 1.7763683611597E-03 + 241 2.4000000000000E+00 2.0120937345147E-01 2.0121485208937E-01 1.6865812266638E-03 + 242 2.4100000000000E+00 1.9907740834824E-01 1.9908281755331E-01 1.6013690120056E-03 + 243 2.4200000000000E+00 1.9695696929032E-01 1.9696230960970E-01 1.5204965282645E-03 + 244 2.4300000000000E+00 1.9484835396996E-01 1.9485362595933E-01 1.4437407970509E-03 + 245 2.4400000000000E+00 1.9275184577566E-01 1.9275704999855E-01 1.3708904095870E-03 + 246 2.4500000000000E+00 1.9066771416544E-01 1.9067285119265E-01 1.3017449198285E-03 + 247 2.4600000000000E+00 1.8859621503411E-01 1.8860128544311E-01 1.2361142698054E-03 + 248 2.4700000000000E+00 1.8653759107451E-01 1.8654259544884E-01 1.1738182454607E-03 + 249 2.4800000000000E+00 1.8449207213266E-01 1.8449701106139E-01 1.1146859613332E-03 + 250 2.4900000000000E+00 1.8245987555686E-01 1.8246474963406E-01 1.0585553725257E-03 + 251 2.5000000000000E+00 1.8044120654067E-01 1.8044601636489E-01 1.0052728125221E-03 + 252 2.5100000000000E+00 1.7843625845984E-01 1.7844100463363E-01 9.5469255544837E-04 + 253 2.5200000000000E+00 1.7644521320313E-01 1.7644989633256E-01 9.0667640145835E-04 + 254 2.5300000000000E+00 1.7446824149708E-01 1.7447286219130E-01 8.6109328403189E-04 + 255 2.5400000000000E+00 1.7250550322472E-01 1.7251006209548E-01 8.1781889799970E-04 + 256 2.5500000000000E+00 1.7055714773821E-01 1.7056164539951E-01 7.7673534717242E-04 + 257 2.5600000000000E+00 1.6862331416556E-01 1.6862775123320E-01 7.3773081055709E-04 + 258 2.5700000000000E+00 1.6670413171125E-01 1.6670850880246E-01 7.0069922614999E-04 + 259 2.5800000000000E+00 1.6479971995101E-01 1.6480403768411E-01 6.6553999136024E-04 + 260 2.5900000000000E+00 1.6291018912066E-01 1.6291444811467E-01 6.3215767920583E-04 + 261 2.6000000000000E+00 1.6103564039903E-01 1.6103984127336E-01 6.0046176941822E-04 + 262 2.6100000000000E+00 1.5917616618516E-01 1.5918030955926E-01 5.7036639366354E-04 + 263 2.6200000000000E+00 1.5733185036961E-01 1.5733593686270E-01 5.4179009415273E-04 + 264 2.6300000000000E+00 1.5550276860017E-01 1.5550679883093E-01 5.1465559489950E-04 + 265 2.6400000000000E+00 1.5368898854180E-01 1.5369296312808E-01 4.8888958496841E-04 + 266 2.6500000000000E+00 1.5189057013102E-01 1.5189448968960E-01 4.6442251309282E-04 + 267 2.6600000000000E+00 1.5010756582472E-01 1.5011143097102E-01 4.4118839302322E-04 + 268 2.6700000000000E+00 1.4834002084345E-01 1.4834383219132E-01 4.1912461907058E-04 + 269 2.6800000000000E+00 1.4658797340938E-01 1.4659173157086E-01 3.9817179129826E-04 + 270 2.6900000000000E+00 1.4485145497877E-01 1.4485516056385E-01 3.7827354983077E-04 + 271 2.7000000000000E+00 1.4313049046920E-01 1.4313414408564E-01 3.5937641783087E-04 + 272 2.7100000000000E+00 1.4142509848158E-01 1.4142870073473E-01 3.4142965266279E-04 + 273 2.7200000000000E+00 1.3973529151702E-01 1.3973884300955E-01 3.2438510481204E-04 + 274 2.7300000000000E+00 1.3806107618848E-01 1.3806457752030E-01 3.0819708417385E-04 + 275 2.7400000000000E+00 1.3640245342758E-01 1.3640590519561E-01 2.9282223328736E-04 + 276 2.7500000000000E+00 1.3475941868631E-01 1.3476282148435E-01 2.7821940717982E-04 + 277 2.7600000000000E+00 1.3313196213399E-01 1.3313531655255E-01 2.6434955946258E-04 + 278 2.7700000000000E+00 1.3152006884929E-01 1.3152337547546E-01 2.5117563433755E-04 + 279 2.7800000000000E+00 1.2992371900767E-01 1.2992697842499E-01 2.3866246423091E-04 + 280 2.7900000000000E+00 1.2834288806407E-01 1.2834610085239E-01 2.2677667272901E-04 + 281 2.8000000000000E+00 1.2677754693106E-01 1.2678071366643E-01 2.1548658255726E-04 + 282 2.8100000000000E+00 1.2522766215246E-01 1.2523078340703E-01 2.0476212833674E-04 + 283 2.8200000000000E+00 1.2369319607263E-01 1.2369627241451E-01 1.9457477385074E-04 + 284 2.8300000000000E+00 1.2217410700125E-01 1.2217713899448E-01 1.8489743361288E-04 + 285 2.8400000000000E+00 1.2067034937403E-01 1.2067333757841E-01 1.7570439848371E-04 + 286 2.8500000000000E+00 1.1918187390902E-01 1.1918481888008E-01 1.6697126514242E-04 + 287 2.8600000000000E+00 1.1770862775897E-01 1.1771153004787E-01 1.5867486920885E-04 + 288 2.8700000000000E+00 1.1625055465953E-01 1.1625341481299E-01 1.5079322181272E-04 + 289 2.8800000000000E+00 1.1480759507356E-01 1.1481041363381E-01 1.4330544945397E-04 + 290 2.8900000000000E+00 1.1337968633152E-01 1.1338246383620E-01 1.3619173695401E-04 + 291 2.9000000000000E+00 1.1196676276800E-01 1.1196949975016E-01 1.2943327336135E-04 + 292 2.9100000000000E+00 1.1056875585460E-01 1.1057145284259E-01 1.2301220064343E-04 + 293 2.9200000000000E+00 1.0918559432905E-01 1.0918825184651E-01 1.1691156502041E-04 + 294 2.9300000000000E+00 1.0781720432080E-01 1.0781982288660E-01 1.1111527081530E-04 + 295 2.9400000000000E+00 1.0646350947302E-01 1.0646608960125E-01 1.0560803666787E-04 + 296 2.9500000000000E+00 1.0512443106127E-01 1.0512697326116E-01 1.0037535401539E-04 + 297 2.9600000000000E+00 1.0379988810862E-01 1.0380239288455E-01 9.5403447698121E-05 + 298 2.9700000000000E+00 1.0248979749763E-01 1.0249226534908E-01 9.0679238597210E-05 + 299 2.9800000000000E+00 1.0119407407897E-01 1.0119650550052E-01 8.6190308190311E-05 + 300 2.9900000000000E+00 9.9912630776958E-02 9.9915026258251E-02 8.1924864925126E-05 + 301 3.0000000000000E+00 9.8645378691939E-02 9.8647738717675E-02 7.7871712325860E-05 + 302 3.0100000000000E+00 9.7392227199670E-02 9.7394552249588E-02 7.4020218726139E-05 + 303 3.0200000000000E+00 9.6153084047721E-02 9.6155374596594E-02 7.0360288565758E-05 + 304 3.0300000000000E+00 9.4927855448992E-02 9.4930111966617E-02 6.6882335147142E-05 + 305 3.0400000000000E+00 9.3716446172386E-02 9.3718669123586E-02 6.3577254797059E-05 + 306 3.0500000000000E+00 9.2518759630724E-02 9.2520949475343E-02 6.0436402344879E-05 + 307 3.0600000000000E+00 9.1334697965950E-02 9.1336855158857E-02 5.7451567859222E-05 + 308 3.0700000000000E+00 9.0164162131697E-02 9.0166287122788E-02 5.4614954574284E-05 + 309 3.0800000000000E+00 8.9007051973273E-02 8.9009145207479E-02 5.1919157942416E-05 + 310 3.0900000000000E+00 8.7863266305124E-02 8.7865328222422E-02 4.9357145762122E-05 + 311 3.1000000000000E+00 8.6732702985847E-02 8.6734734021266E-02 4.6922239314061E-05 + 312 3.1100000000000E+00 8.5615258990793E-02 8.5617259574430E-02 4.4608095469051E-05 + 313 3.1200000000000E+00 8.4510830482330E-02 8.4512801039365E-02 4.2408689699349E-05 + 314 3.1300000000000E+00 8.3419312877827E-02 8.3421253828538E-02 4.0318299966167E-05 + 315 3.1400000000000E+00 8.2340600915401E-02 8.2342512675184E-02 3.8331491420027E-05 + 316 3.1500000000000E+00 8.1274588717492E-02 8.1276471696879E-02 3.6443101888028E-05 + 317 3.1600000000000E+00 8.0221169852320E-02 8.0223024457001E-02 3.4648228094713E-05 + 318 3.1700000000000E+00 7.9180237393269E-02 7.9182064024117E-02 3.2942212588621E-05 + 319 3.1800000000000E+00 7.8151683976265E-02 7.8153483029355E-02 3.1320631331448E-05 + 320 3.1900000000000E+00 7.7135401855180E-02 7.7137173721819E-02 2.9779281919950E-05 + 321 3.2000000000000E+00 7.6131282955329E-02 7.6133028022083E-02 2.8314172406455E-05 + 322 3.2100000000000E+00 7.5139218925101E-02 7.5140937573826E-02 2.6921510686753E-05 + 323 3.2200000000000E+00 7.4159101185770E-02 7.4160793793623E-02 2.5597694428801E-05 + 324 3.2300000000000E+00 7.3190820979547E-02 7.3192487919005E-02 2.4339301510295E-05 + 325 3.2400000000000E+00 7.2234269415895E-02 7.2235911054819E-02 2.3143080944821E-05 + 326 3.2500000000000E+00 7.1289337516180E-02 7.1290954217866E-02 2.2005944264514E-05 + 327 3.2600000000000E+00 7.0355916256684E-02 7.0357508379867E-02 2.0924957344050E-05 + 328 3.2700000000000E+00 6.9433896610027E-02 6.9435464508911E-02 1.9897332634334E-05 + 329 3.2800000000000E+00 6.8523169585050E-02 6.8524713609344E-02 1.8920421794749E-05 + 330 3.2900000000000E+00 6.7623626265185E-02 6.7625146760142E-02 1.7991708693246E-05 + 331 3.3000000000000E+00 6.6735157845368E-02 6.6736655151821E-02 1.7108802766288E-05 + 332 3.3100000000000E+00 6.5857655667533E-02 6.5859130121923E-02 1.6269432709198E-05 + 333 3.3200000000000E+00 6.4991011254704E-02 6.4992463189126E-02 1.5471440491334E-05 + 334 3.3300000000000E+00 6.4135116343768E-02 6.4136546086001E-02 1.4712775668177E-05 + 335 3.3400000000000E+00 6.3289862916912E-02 6.3291270790461E-02 1.3991489986547E-05 + 336 3.3500000000000E+00 6.2455143231814E-02 6.2456529555946E-02 1.3305732256767E-05 + 337 3.3600000000000E+00 6.1630849850576E-02 6.1632214940359E-02 1.2653743489276E-05 + 338 3.3700000000000E+00 6.0816875667478E-02 6.0818219833817E-02 1.2033852271368E-05 + 339 3.3800000000000E+00 6.0013113935542E-02 6.0014437485223E-02 1.1444470382422E-05 + 340 3.3900000000000E+00 5.9219458291989E-02 5.9220761527713E-02 1.0884088625271E-05 + 341 3.4000000000000E+00 5.8435802782572E-02 5.8437086002998E-02 1.0351272872557E-05 + 342 3.4100000000000E+00 5.7662041884860E-02 5.7663305384641E-02 9.8446603077523E-06 + 343 3.4200000000000E+00 5.6898070530467E-02 5.6899314600295E-02 9.3629558599003E-06 + 344 3.4300000000000E+00 5.6143784126295E-02 5.6145009052934E-02 8.9049288138097E-06 + 345 3.4400000000000E+00 5.5399078574778E-02 5.5400284641110E-02 8.4694095946946E-06 + 346 3.4500000000000E+00 5.4663850293194E-02 5.4665037778257E-02 8.0552867111009E-06 + 347 3.4600000000000E+00 5.3937996232052E-02 5.3939165411079E-02 7.6615038548037E-06 + 348 3.4700000000000E+00 5.3221413892587E-02 5.3222565037048E-02 7.2870571436462E-06 + 349 3.4800000000000E+00 5.2514001343387E-02 5.2515134721028E-02 6.9309925055063E-06 + 350 3.4900000000000E+00 5.1815657236186E-02 5.1816773111069E-02 6.5924031914947E-06 + 351 3.5000000000000E+00 5.1126280820841E-02 5.1127379453386E-02 6.2704274159069E-06 + 352 3.5100000000000E+00 5.0445771959520E-02 5.0446853606544E-02 5.9642461131645E-06 + 353 3.5200000000000E+00 4.9774031140130E-02 4.9775096054887E-02 5.6730808084641E-06 + 354 3.5300000000000E+00 4.9110959488997E-02 4.9112007921218E-02 5.3961915944845E-06 + 355 3.5400000000000E+00 4.8456458782839E-02 4.8457490978771E-02 5.1328752099624E-06 + 356 3.5500000000000E+00 4.7810431460034E-02 4.7811447662483E-02 4.8824632145601E-06 + 357 3.5600000000000E+00 4.7172780631225E-02 4.7173781079593E-02 4.6443202548681E-06 + 358 3.5700000000000E+00 4.6543410089265E-02 4.6544395019590E-02 4.4178424179596E-06 + 359 3.5800000000000E+00 4.5922224318541E-02 4.5923193963535E-02 4.2024556663651E-06 + 360 3.5900000000000E+00 4.5309128503676E-02 4.5310083092768E-02 3.9976143527556E-06 + 361 3.6000000000000E+00 4.4704028537653E-02 4.4704968297026E-02 3.8027998072763E-06 + 362 3.6100000000000E+00 4.4106831029361E-02 4.4107756181990E-02 3.6175189975130E-06 + 363 3.6200000000000E+00 4.3517443310591E-02 4.3518354076281E-02 3.4413032532923E-06 + 364 3.6300000000000E+00 4.2935773442493E-02 4.2936670037921E-02 3.2737070575008E-06 + 365 3.6400000000000E+00 4.2361730221527E-02 4.2362612860278E-02 3.1143068951474E-06 + 366 3.6500000000000E+00 4.1795223184906E-02 4.1796092077510E-02 2.9627001618242E-06 + 367 3.6600000000000E+00 4.1236162615559E-02 4.1237017969531E-02 2.8185041251779E-06 + 368 3.6700000000000E+00 4.0684459546633E-02 4.0685301566508E-02 2.6813549392953E-06 + 369 3.6800000000000E+00 4.0140025765536E-02 4.0140854652910E-02 2.5509067076385E-06 + 370 3.6900000000000E+00 3.9602773817558E-02 3.9603589771122E-02 2.4268305929457E-06 + 371 3.7000000000000E+00 3.9072617009062E-02 3.9073420224638E-02 2.3088139717153E-06 + 372 3.7100000000000E+00 3.8549469410275E-02 3.8550260080855E-02 2.1965596302644E-06 + 373 3.7200000000000E+00 3.8033245857690E-02 3.8034024173471E-02 2.0897850017968E-06 + 374 3.7300000000000E+00 3.7523861956088E-02 3.7524628104509E-02 1.9882214402170E-06 + 375 3.7400000000000E+00 3.7021234080203E-02 3.7021988245979E-02 1.8916135316240E-06 + 376 3.7500000000000E+00 3.6525279376031E-02 3.6526021741189E-02 1.7997184385230E-06 + 377 3.7600000000000E+00 3.6035915761805E-02 3.6036646505719E-02 1.7123052780438E-06 + 378 3.7700000000000E+00 3.5553061928648E-02 3.5553781228074E-02 1.6291545300975E-06 + 379 3.7800000000000E+00 3.5076637340907E-02 3.5077345370017E-02 1.5500574755729E-06 + 380 3.7900000000000E+00 3.4606562236193E-02 3.4607259166610E-02 1.4748156622675E-06 + 381 3.8000000000000E+00 3.4142757625127E-02 3.4143443625958E-02 1.4032403971909E-06 + 382 3.8100000000000E+00 3.3685145290813E-02 3.3685820528682E-02 1.3351522646325E-06 + 383 3.8200000000000E+00 3.3233647788036E-02 3.3234312427118E-02 1.2703806673254E-06 + 384 3.8300000000000E+00 3.2788188442209E-02 3.2788842644262E-02 1.2087633914768E-06 + 385 3.8400000000000E+00 3.2348691348070E-02 3.2349335272470E-02 1.1501461922672E-06 + 386 3.8500000000000E+00 3.1915081368144E-02 3.1915715171915E-02 1.0943824008729E-06 + 387 3.8600000000000E+00 3.1487284130977E-02 3.1487907968822E-02 1.0413325503663E-06 + 388 3.8700000000000E+00 3.1065226029150E-02 3.1065840053484E-02 9.9086402043774E-07 + 389 3.8800000000000E+00 3.0648834217082E-02 3.0649438578065E-02 9.4285069982031E-07 + 390 3.8900000000000E+00 3.0238036608644E-02 3.0238631454208E-02 8.9717266504237E-07 + 391 3.9000000000000E+00 2.9832761874563E-02 2.9833347350445E-02 8.5371587577945E-07 + 392 3.9100000000000E+00 2.9432939439659E-02 2.9433515689431E-02 8.1237188448729E-07 + 393 3.9200000000000E+00 2.9038499479893E-02 2.9039066644992E-02 7.7303756118331E-07 + 394 3.9300000000000E+00 2.8649372919261E-02 2.8649931139018E-02 7.3561483128991E-07 + 395 3.9400000000000E+00 2.8265491426512E-02 2.8266040838182E-02 7.0001042674489E-07 + 396 3.9500000000000E+00 2.7886787411726E-02 2.7887328150516E-02 6.6613564944499E-07 + 397 3.9600000000000E+00 2.7513194022738E-02 2.7513726221838E-02 6.3390614608614E-07 + 398 3.9700000000000E+00 2.7144645141429E-02 2.7145168932036E-02 6.0324169468708E-07 + 399 3.9800000000000E+00 2.6781075379878E-02 2.6781590891228E-02 5.7406600101568E-07 + 400 3.9900000000000E+00 2.6422420076393E-02 2.6422927435786E-02 5.4630650566048E-07 + 401 4.0000000000000E+00 2.6068615291419E-02 2.6069114624249E-02 5.1989420026051E-07 + 402 4.0100000000000E+00 2.5719597803339E-02 2.5720089233118E-02 4.9476345293333E-07 + 403 4.0200000000000E+00 2.5375305104155E-02 2.5375788752543E-02 4.7085184246652E-07 + 404 4.0300000000000E+00 2.5035675395082E-02 2.5036151381909E-02 4.4810000034125E-07 + 405 4.0400000000000E+00 2.4700647582032E-02 2.4701116025328E-02 4.2645146103968E-07 + 406 4.0500000000000E+00 2.4370161271016E-02 2.4370622287036E-02 4.0585251925850E-07 + 407 4.0600000000000E+00 2.4044156763456E-02 2.4044610466704E-02 3.8625209450330E-07 + 408 4.0700000000000E+00 2.3722575051418E-02 2.3723021554673E-02 3.6760160225644E-07 + 409 4.0800000000000E+00 2.3405357812768E-02 2.3405797227107E-02 3.4985483136583E-07 + 410 4.0900000000000E+00 2.3092447406253E-02 2.3092879841079E-02 3.3296782780780E-07 + 411 4.1000000000000E+00 2.2783786866526E-02 2.2784212429590E-02 3.1689878375996E-07 + 412 4.1100000000000E+00 2.2479319899096E-02 2.2479738696521E-02 3.0160793250386E-07 + 413 4.1200000000000E+00 2.2178990875226E-02 2.2179403011531E-02 2.8705744830267E-07 + 414 4.1300000000000E+00 2.1882744826783E-02 2.1883150404905E-02 2.7321135121187E-07 + 415 4.1400000000000E+00 2.1590527441022E-02 2.1590926562341E-02 2.6003541676262E-07 + 416 4.1500000000000E+00 2.1302285055342E-02 2.1302677819701E-02 2.4749708979052E-07 + 417 4.1600000000000E+00 2.1017964651987E-02 2.1018351157719E-02 2.3556540280888E-07 + 418 4.1700000000000E+00 2.0737513852713E-02 2.0737894196659E-02 2.2421089819072E-07 + 419 4.1800000000000E+00 2.0460880913422E-02 2.0461255190957E-02 2.1340555422789E-07 + 420 4.1900000000000E+00 2.0188014718767E-02 2.0188383023808E-02 2.0312271494487E-07 + 421 4.2000000000000E+00 1.9918864776712E-02 1.9919227201745E-02 1.9333702313174E-07 + 422 4.2100000000000E+00 1.9653381213079E-02 1.9653737849188E-02 1.8402435691869E-07 + 423 4.2200000000000E+00 1.9391514766069E-02 1.9391865702959E-02 1.7516176928909E-07 + 424 4.2300000000000E+00 1.9133216780774E-02 1.9133562106792E-02 1.6672743060822E-07 + 425 4.2400000000000E+00 1.8878439203664E-02 1.8878779005810E-02 1.5870057407781E-07 + 426 4.2500000000000E+00 1.8627134577058E-02 1.8627468941007E-02 1.5106144367063E-07 + 427 4.2600000000000E+00 1.8379256033584E-02 1.8379585043706E-02 1.4379124482562E-07 + 428 4.2700000000000E+00 1.8134757290631E-02 1.8135081030012E-02 1.3687209743214E-07 + 429 4.2800000000000E+00 1.7893592644801E-02 1.7893911195259E-02 1.3028699112900E-07 + 430 4.2900000000000E+00 1.7655716966346E-02 1.7656030408453E-02 1.2401974291508E-07 + 431 4.3000000000000E+00 1.7421085693613E-02 1.7421394106711E-02 1.1805495665163E-07 + 432 4.3100000000000E+00 1.7189654827483E-02 1.7189958289703E-02 1.1237798471560E-07 + 433 4.3200000000000E+00 1.6961380925816E-02 1.6961679514098E-02 1.0697489145780E-07 + 434 4.3300000000000E+00 1.6736221097902E-02 1.6736514888009E-02 1.0183241841034E-07 + 435 4.3400000000000E+00 1.6514132998911E-02 1.6514422065450E-02 9.6937951342357E-08 + 436 4.3500000000000E+00 1.6295074824361E-02 1.6295359240798E-02 9.2279488750742E-08 + 437 4.3600000000000E+00 1.6079005304590E-02 1.6079285143269E-02 8.7845612017753E-08 + 438 4.3700000000000E+00 1.5865883699241E-02 1.5866159031398E-02 8.3625457011854E-08 + 439 4.3800000000000E+00 1.5655669791763E-02 1.5655940687546E-02 7.9608687003378E-08 + 440 4.3900000000000E+00 1.5448323883923E-02 1.5448590412407E-02 7.5785467027218E-08 + 441 4.4000000000000E+00 1.5243806790339E-02 1.5244069019540E-02 7.2146439393492E-08 + 442 4.4100000000000E+00 1.5042079833028E-02 1.5042337829921E-02 6.8682700431664E-08 + 443 4.4200000000000E+00 1.4843104835972E-02 1.4843358666508E-02 6.5385778426718E-08 + 444 4.4300000000000E+00 1.4646844119713E-02 1.4647093848831E-02 6.2247612525937E-08 + 445 4.4400000000000E+00 1.4453260495959E-02 1.4453506187603E-02 5.9260532774727E-08 + 446 4.4500000000000E+00 1.4262317262220E-02 1.4262558979355E-02 5.6417241088931E-08 + 447 4.4600000000000E+00 1.4073978196470E-02 1.4074216001093E-02 5.3710793124164E-08 + 448 4.4700000000000E+00 1.3888207551825E-02 1.3888441504986E-02 5.1134581117242E-08 + 449 4.4800000000000E+00 1.3704970051262E-02 1.3705200213073E-02 4.8682317473380E-08 + 450 4.4900000000000E+00 1.3524230882353E-02 1.3524457312002E-02 4.6348019198285E-08 + 451 4.5000000000000E+00 1.3345955692032E-02 1.3346178447801E-02 4.4125993119257E-08 + 452 4.5100000000000E+00 1.3170110581395E-02 1.3170329720671E-02 4.2010821752583E-08 + 453 4.5200000000000E+00 1.2996662100525E-02 1.2996877679813E-02 3.9997349931294E-08 + 454 4.5300000000000E+00 1.2825577243351E-02 1.2825789318289E-02 3.8080672057941E-08 + 455 4.5400000000000E+00 1.2656823442537E-02 1.2657032067909E-02 3.6256119953256E-08 + 456 4.5500000000000E+00 1.2490368564408E-02 1.2490573794154E-02 3.4519251359877E-08 + 457 4.5600000000000E+00 1.2326180903902E-02 1.2326382791135E-02 3.2865838945726E-08 + 458 4.5700000000000E+00 1.2164229179565E-02 1.2164427776581E-02 3.1291859862154E-08 + 459 4.5800000000000E+00 1.2004482528570E-02 1.2004677886863E-02 2.9793485848712E-08 + 460 4.5900000000000E+00 1.1846910501785E-02 1.1847102672055E-02 2.8367073753424E-08 + 461 4.6000000000000E+00 1.1691483058861E-02 1.1691672091029E-02 2.7009156564168E-08 + 462 4.6100000000000E+00 1.1538170563369E-02 1.1538356506588E-02 2.5716434872933E-08 + 463 4.6200000000000E+00 1.1386943777966E-02 1.1387126680635E-02 2.4485768721184E-08 + 464 4.6300000000000E+00 1.1237773859606E-02 1.1237953769375E-02 2.3314169887507E-08 + 465 4.6400000000000E+00 1.1090632354774E-02 1.1090809318564E-02 2.2198794524292E-08 + 466 4.6500000000000E+00 1.0945491194779E-02 1.0945665258787E-02 2.1136936143917E-08 + 467 4.6600000000000E+00 1.0802322691066E-02 1.0802493900777E-02 2.0126018985197E-08 + 468 4.6700000000000E+00 1.0661099530575E-02 1.0661267930776E-02 1.9163591660408E-08 + 469 4.6800000000000E+00 1.0521794771143E-02 1.0521960405929E-02 1.8247321124523E-08 + 470 4.6900000000000E+00 1.0384381836935E-02 1.0384544749724E-02 1.7374986965060E-08 + 471 4.7000000000000E+00 1.0248834513925E-02 1.0248994747465E-02 1.6544475922868E-08 + 472 4.7100000000000E+00 1.0115126945408E-02 1.0115284541788E-02 1.5753776709684E-08 + 473 4.7200000000000E+00 9.9832336275551E-03 9.9833886282167E-03 1.5000975082421E-08 + 474 4.7300000000000E+00 9.8531294050138E-03 9.8532818507595E-03 1.4284249127287E-08 + 475 4.7400000000000E+00 9.7247894665385E-03 9.7249393975420E-03 1.3601864801107E-08 + 476 4.7500000000000E+00 9.5981893406686E-03 9.5983367964843E-03 1.2952171682416E-08 + 477 4.7600000000000E+00 9.4733048914450E-03 9.4734499110177E-03 1.2333598912782E-08 + 478 4.7700000000000E+00 9.3501123141665E-03 9.3502549358403E-03 1.1744651360148E-08 + 479 4.7800000000000E+00 9.2285881311871E-03 9.2287283927150E-03 1.1183905953384E-08 + 480 4.7900000000000E+00 9.1087091877545E-03 9.1088471263071E-03 1.0650008189175E-08 + 481 4.8000000000000E+00 8.9904526478881E-03 8.9905883000627E-03 1.0141668830040E-08 + 482 4.8100000000000E+00 8.8737959902985E-03 8.8739293921280E-03 9.6576607420696E-09 + 483 4.8200000000000E+00 8.7587170043479E-03 8.7588481913089E-03 9.1968158884170E-09 + 484 4.8300000000000E+00 8.6451937860494E-03 8.6453227930714E-03 8.7580224869678E-09 + 485 4.8400000000000E+00 8.5332047341093E-03 8.5333315955826E-03 8.3402222821827E-09 + 486 4.8500000000000E+00 8.4227285460084E-03 8.4228532957924E-03 7.9424079571709E-09 + 487 4.8600000000000E+00 8.3137442141235E-03 8.3138668855551E-03 7.5636206865945E-09 + 488 4.8700000000000E+00 8.2062310218907E-03 8.2063516477920E-03 7.2029477828437E-09 + 489 4.8800000000000E+00 8.1001685400079E-03 8.1002871526943E-03 6.8595204693905E-09 + 490 4.8900000000000E+00 7.9955366226778E-03 7.9956532539656E-03 6.5325117711170E-09 + 491 4.9000000000000E+00 7.8923154038909E-03 7.8924300851051E-03 6.2211344860346E-09 + 492 4.9100000000000E+00 7.7904852937490E-03 7.7905980557306E-03 5.9246392680726E-09 + 493 4.9200000000000E+00 7.6900269748276E-03 7.6901378479412E-03 5.6423128080337E-09 + 494 4.9300000000000E+00 7.5909213985785E-03 7.5910304127197E-03 5.3734760861991E-09 + 495 4.9400000000000E+00 7.4931497817727E-03 7.4932569663749E-03 5.1174827210075E-09 + 496 4.9500000000000E+00 7.3966936029807E-03 7.3967989870226E-03 4.8737174007053E-09 + 497 4.9600000000000E+00 7.3015345990940E-03 7.3016382111064E-03 4.6415943777578E-09 + 498 4.9700000000000E+00 7.2076547618846E-03 7.2077566299571E-03 4.4205560462899E-09 + 499 4.9800000000000E+00 7.1150363346029E-03 7.1151364863910E-03 4.2100715899752E-09 + 500 4.9900000000000E+00 7.0236618086157E-03 7.0237602713471E-03 4.0096356846050E-09 + 501 5.0000000000000E+00 6.9335139200808E-03 6.9336107205624E-03 3.8187672723682E-09 + 502 5.0100000000000E+00 6.8445756466609E-03 6.8446708112848E-03 3.6370083962886E-09 + 503 5.0200000000000E+00 6.7568302042755E-03 6.7569237590257E-03 3.4639230819851E-09 + 504 5.0300000000000E+00 6.6702610438898E-03 6.6703530143482E-03 3.2990962813462E-09 + 505 5.0400000000000E+00 6.5848518483417E-03 6.5849422596944E-03 3.1421328679150E-09 + 506 5.0500000000000E+00 6.5005865292058E-03 6.5006754062491E-03 2.9926566729146E-09 + 507 5.0600000000000E+00 6.4174492236945E-03 6.4175365908411E-03 2.8503095747153E-09 + 508 5.0700000000000E+00 6.3354242915959E-03 6.3355101728804E-03 2.7147506330886E-09 + 509 5.0800000000000E+00 6.2544963122477E-03 6.2545807313329E-03 2.5856552580510E-09 + 510 5.0900000000000E+00 6.1746500815486E-03 6.1747330617307E-03 2.4627144248262E-09 + 511 5.1000000000000E+00 6.0958706090039E-03 6.0959521732185E-03 2.3456339279195E-09 + 512 5.1100000000000E+00 6.0181431148083E-03 6.0182232856357E-03 2.2341336643295E-09 + 513 5.1200000000000E+00 5.9414530269637E-03 5.9415318266345E-03 2.1279469565471E-09 + 514 5.1300000000000E+00 5.8657859784314E-03 5.8658634288316E-03 2.0268199100107E-09 + 515 5.1400000000000E+00 5.7911278043203E-03 5.7912039269971E-03 1.9305107948163E-09 + 516 5.1500000000000E+00 5.7174645391092E-03 5.7175393552758E-03 1.8387894617352E-09 + 517 5.1600000000000E+00 5.6447824139033E-03 5.6448559444439E-03 1.7514367888587E-09 + 518 5.1700000000000E+00 5.5730678537248E-03 5.5731401192001E-03 1.6682441481565E-09 + 519 5.1800000000000E+00 5.5023074748374E-03 5.5023784954892E-03 1.5890129015959E-09 + 520 5.1900000000000E+00 5.4324880821039E-03 5.4325578778602E-03 1.5135539247193E-09 + 521 5.2000000000000E+00 5.3635966663775E-03 5.3636652568573E-03 1.4416871462704E-09 + 522 5.2100000000000E+00 5.2956204019255E-03 5.2956878064433E-03 1.3732411135135E-09 + 523 5.2200000000000E+00 5.2285466438854E-03 5.2286128814561E-03 1.3080525817365E-09 + 524 5.2300000000000E+00 5.1623629257539E-03 5.1624280150975E-03 1.2459661172082E-09 + 525 5.2400000000000E+00 5.0970569569074E-03 5.0971209164533E-03 1.1868337222327E-09 + 526 5.2500000000000E+00 5.0326166201542E-03 5.0326794680458E-03 1.1305144808689E-09 + 527 5.2600000000000E+00 4.9690299693182E-03 4.9690917234170E-03 1.0768742171456E-09 + 528 5.2700000000000E+00 4.9062852268533E-03 4.9063459047439E-03 1.0257851712887E-09 + 529 5.2800000000000E+00 4.8443707814895E-03 4.8444304004829E-03 9.7712569389667E-10 + 530 5.2900000000000E+00 4.7832751859079E-03 4.7833337630466E-03 9.3077995186646E-10 + 531 5.3000000000000E+00 4.7229871544475E-03 4.7230447065090E-03 8.8663764871702E-10 + 532 5.3100000000000E+00 4.6634955608404E-03 4.6635521043416E-03 8.4459376048630E-10 + 533 5.3200000000000E+00 4.6047894359780E-03 4.6048449871791E-03 8.0454828283977E-10 + 534 5.3300000000000E+00 4.5468579657048E-03 4.5469125406132E-03 7.6640598940972E-10 + 535 5.3400000000000E+00 4.4896904886428E-03 4.4897441030171E-03 7.3007620362263E-10 + 536 5.3500000000000E+00 4.4332764940432E-03 4.4333291633968E-03 6.9547258133608E-10 + 537 5.3600000000000E+00 4.3776056196671E-03 4.3776573592722E-03 6.6251290197057E-10 + 538 5.3700000000000E+00 4.3226676496943E-03 4.3227184745855E-03 6.3111887129222E-10 + 539 5.3800000000000E+00 4.2684525126594E-03 4.2685024376374E-03 6.0121593467332E-10 + 540 5.3900000000000E+00 4.2149502794157E-03 4.2149993190508E-03 5.7273309650870E-10 + 541 5.4000000000000E+00 4.1621511611262E-03 4.1621993297618E-03 5.4560274979932E-10 + 542 5.4100000000000E+00 4.1100455072810E-03 4.1100928190373E-03 5.1976051554434E-10 + 543 5.4200000000000E+00 4.0586238037420E-03 4.0586702725193E-03 4.9514508674843E-10 + 544 5.4300000000000E+00 4.0078766708134E-03 4.0079223102952E-03 4.7169808140747E-10 + 545 5.4400000000000E+00 3.9577948613377E-03 3.9578396849946E-03 4.4936390359209E-10 + 546 5.4500000000000E+00 3.9083692588186E-03 3.9084132799111E-03 4.2808960952056E-10 + 547 5.4600000000000E+00 3.8595908755678E-03 3.8596341071498E-03 4.0782478032772E-10 + 548 5.4700000000000E+00 3.8114508508783E-03 3.8114933058001E-03 3.8852140189581E-10 + 549 5.4800000000000E+00 3.7639404492211E-03 3.7639821401326E-03 3.7013374997475E-10 + 550 5.4900000000000E+00 3.7170510584677E-03 3.7170919978214E-03 3.5261828003564E-10 + 551 5.5000000000000E+00 3.6707741881358E-03 3.6708143881900E-03 3.3593352325109E-10 + 552 5.5100000000000E+00 3.6251014676595E-03 3.6251409404810E-03 3.2003998802131E-10 + 553 5.5200000000000E+00 3.5800246446831E-03 3.5800634021505E-03 3.0490006457342E-10 + 554 5.5300000000000E+00 3.5355355833778E-03 3.5355736371842E-03 2.9047793502766E-10 + 555 5.5400000000000E+00 3.4916262627824E-03 3.4916636244382E-03 2.7673948870456E-10 + 556 5.5500000000000E+00 3.4482887751661E-03 3.4483254560017E-03 2.6365223975717E-10 + 557 5.5600000000000E+00 3.4055153244135E-03 3.4055513355824E-03 2.5118524951819E-10 + 558 5.5700000000000E+00 3.3632982244332E-03 3.3633335769146E-03 2.3930905310721E-10 + 559 5.5800000000000E+00 3.3216298975873E-03 3.3216646021886E-03 2.2799558890822E-10 + 560 5.5900000000000E+00 3.2805028731426E-03 3.2805369405022E-03 2.1721813124013E-10 + 561 5.6000000000000E+00 3.2399097857441E-03 3.2399432263338E-03 2.0695122674642E-10 + 562 5.6100000000000E+00 3.1998433739090E-03 3.1998761980368E-03 1.9717063407801E-10 + 563 5.6200000000000E+00 3.1602964785415E-03 3.1603286963542E-03 1.8785326548442E-10 + 564 5.6300000000000E+00 3.1212620414692E-03 3.1212936629545E-03 1.7897713174891E-10 + 565 5.6400000000000E+00 3.0827331039990E-03 3.0827641389881E-03 1.7052129041056E-10 + 566 5.6500000000000E+00 3.0447028054936E-03 3.0447332636637E-03 1.6246579526681E-10 + 567 5.6600000000000E+00 3.0071643819674E-03 3.0071942728442E-03 1.5479164883686E-10 + 568 5.6700000000000E+00 2.9701111647034E-03 2.9701404976629E-03 1.4748075740872E-10 + 569 5.6800000000000E+00 2.9335365788875E-03 2.9335653631589E-03 1.4051588791498E-10 + 570 5.6900000000000E+00 2.8974341422637E-03 2.8974623869312E-03 1.3388062664581E-10 + 571 5.7000000000000E+00 2.8617974638073E-03 2.8618251778127E-03 1.2755934022296E-10 + 572 5.7100000000000E+00 2.8266202424172E-03 2.8266474345618E-03 1.2153713881407E-10 + 573 5.7200000000000E+00 2.7918962656263E-03 2.7919229445732E-03 1.1579984023548E-10 + 574 5.7300000000000E+00 2.7576194083303E-03 2.7576455826064E-03 1.1033393625068E-10 + 575 5.7400000000000E+00 2.7237836315344E-03 2.7238093095326E-03 1.0512656078912E-10 + 576 5.7500000000000E+00 2.6903829811177E-03 2.6904081710991E-03 1.0016545914080E-10 + 577 5.7600000000000E+00 2.6574115866154E-03 2.6574362967109E-03 9.5438958740964E-11 + 578 5.7700000000000E+00 2.6248636600173E-03 2.6248878982301E-03 9.0935941532172E-11 + 579 5.7800000000000E+00 2.5927334945851E-03 2.5927572687923E-03 8.6645817745647E-11 + 580 5.7900000000000E+00 2.5610154636845E-03 2.5610387816391E-03 8.2558500465857E-11 + 581 5.8000000000000E+00 2.5297040196351E-03 2.5297268889683E-03 7.8664381683060E-11 + 582 5.8100000000000E+00 2.4987936925770E-03 2.4988161207993E-03 7.4954309800923E-11 + 583 5.8200000000000E+00 2.4682790893520E-03 2.4683010838557E-03 7.1419567665503E-11 + 584 5.8300000000000E+00 2.4381548924024E-03 2.4381764604634E-03 6.8051851865615E-11 + 585 5.8400000000000E+00 2.4084158586847E-03 2.4084370074637E-03 6.4843253132151E-11 + 586 5.8500000000000E+00 2.3790568185987E-03 2.3790775551438E-03 6.1786237683452E-11 + 587 5.8600000000000E+00 2.3500726749326E-03 2.3500930061804E-03 5.8873629174466E-11 + 588 5.8700000000000E+00 2.3214584018222E-03 2.3214783345997E-03 5.6098591682435E-11 + 589 5.8800000000000E+00 2.2932090437262E-03 2.2932285847525E-03 5.3454613760515E-11 + 590 5.8900000000000E+00 2.2653197144149E-03 2.2653388703030E-03 5.0935492801091E-11 + 591 5.9000000000000E+00 2.2377855959746E-03 2.2378043732327E-03 4.8535320344618E-11 + 592 5.9100000000000E+00 2.2106019378254E-03 2.2106203428590E-03 4.6248468155153E-11 + 593 5.9200000000000E+00 2.1837640557537E-03 2.1837820948666E-03 4.4069574981227E-11 + 594 5.9300000000000E+00 2.1572673309583E-03 2.1572850103546E-03 4.1993533718173E-11 + 595 5.9400000000000E+00 2.1311072091099E-03 2.1311245348954E-03 4.0015479323932E-11 + 596 5.9500000000000E+00 2.1052791994252E-03 2.1052961776089E-03 3.8130777489284E-11 + 597 5.9600000000000E+00 2.0797788737534E-03 2.0797955102490E-03 3.6335013540777E-11 + 598 5.9700000000000E+00 2.0546018656759E-03 2.0546181663032E-03 3.4623981991853E-11 + 599 5.9800000000000E+00 2.0297438696194E-03 2.0297598401058E-03 3.2993676630505E-11 + 600 5.9900000000000E+00 2.0052006399817E-03 2.0052162859638E-03 3.1440281154550E-11 + +# +#ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) +#scalar-relativistic version 4.0.1 06/04/2019 +# +#While it is not required under the terms of the GNU GPL, it is +#suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) +#in any publication utilizing these pseudopotentials. +# +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Al 13.00 3 2 4 psp8 +# +# n l f + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 1.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 2 +# +# l, rc, ep, ncon, nbas, qcut + 0 1.92000 -0.28491 4 8 5.00000 + 1 1.94000 -0.09967 4 8 6.50000 + 2 1.94000 0.05000 4 8 7.20000 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.82255 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 2.80000 + 1 2 2.80000 + 2 2 1.50000 +# +# MODEL CORE CHARGE +# icmod, fcfact, rcfact + 3 5.00000 1.30000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -12.00 12.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.0000 0.0100 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + +# *********************************************************************************************** # +# Copyright (c) 2022 Material Physics & Mechanics Group, Georgia Tech # +# Distributed under GNU General Public License 3 (GPL) (https://www.gnu.org/licenses/) # +# Mostafa Faghih Shojaei, John E. Pask, Andrew J. Medford, and Phanish Suryanarayana. # +# "Soft and transferable pseudopotentials from multi-objective optimization." # +# Computer Physics Communications 283 (2023): 108594. (https://doi.org/10.1016/j.cpc.2022.108594) # +# Acknowledgment: U.S. Department of Energy (DOE), Office of Science (SC): DE-SC0019410 # +# *********************************************************************************************** # +# Ecut (1e-3 Ha/atom accuracy): 9 Ha # +# Ecut (1e-4 Ha/atom accuracy): 14 Ha # +# Mesh size (1e-3 Ha/atom accuracy, 12th order FD): 0.51 Bohr # +# Mesh size (1e-4 Ha/atom accuracy, 12th order FD): 0.41 Bohr # +# These are estimates. Actual spacing should always be determined by refining the mesh # +# (or equivalently increasing Ecut) until desired error is achieved. # +# *********************************************************************************************** # + + diff --git a/tests/outputs/Al_socket_volchange.sparc/single-points/sp_image02/SPARC.inpt b/tests/outputs/Al_socket_volchange.sparc/single-points/sp_image02/SPARC.inpt new file mode 100644 index 00000000..e1e3fcb2 --- /dev/null +++ b/tests/outputs/Al_socket_volchange.sparc/single-points/sp_image02/SPARC.inpt @@ -0,0 +1,20 @@ +# Input File Generated By SPARC ASE Calculator + +LATVEC: +7.80645862583235 0.00000000000000 0.00000000000000 +0.00000000000000 7.80645862583235 0.00000000000000 +0.00000000000000 0.00000000000000 7.80645862583235 +LATVEC_SCALE: 1.00000000000000 1.00000000000000 1.00000000000000 +BC: P P P +EXCHANGE_CORRELATION: GGA_PBE +FD_GRID: 15 15 15 +KPOINT_GRID: 1 1 1 +PRECOND_KERKER_THRESH: 0.00000000000000 +ELEC_TEMP_TYPE: Fermi-Dirac +ELEC_TEMP: 300.00000000000000 +MIXING_PARAMETER: 1.00000000000000 +TOL_SCF: 0.00100000000000 +RELAX_FLAG: 0 +CALC_STRESS: 1 +PRINT_ATOMS: 1 +PRINT_FORCES: 1 diff --git a/tests/outputs/Al_socket_volchange.sparc/single-points/sp_image02/SPARC.ion b/tests/outputs/Al_socket_volchange.sparc/single-points/sp_image02/SPARC.ion new file mode 100644 index 00000000..e1c15e4a --- /dev/null +++ b/tests/outputs/Al_socket_volchange.sparc/single-points/sp_image02/SPARC.ion @@ -0,0 +1,15 @@ +# Ion File Generated by SPARC ASE Calculator +# +# ASE-SORT: +# 0 1 2 3 +# END ASE-SORT + +ATOM_TYPE: Al +N_TYPE_ATOM: 4 +PSEUDO_POT: 13_Al_3_1.9_1.9_pbe_n_v1.0.psp8 +COORD: +-0.08033093562375 -0.01084554712961 -0.41175620833334 +0.31616558520924 3.55754090072064 3.74098077011621 +4.00016074444072 -0.24003185000843 3.69930683823330 +3.72801621818795 4.00952321866431 0.44182782750226 + diff --git a/tests/outputs/Al_socket_volchange.sparc/single-points/sp_image02/SPARC.out b/tests/outputs/Al_socket_volchange.sparc/single-points/sp_image02/SPARC.out new file mode 100644 index 00000000..7f7ea1e0 --- /dev/null +++ b/tests/outputs/Al_socket_volchange.sparc/single-points/sp_image02/SPARC.out @@ -0,0 +1,134 @@ +*************************************************************************** +* SPARC (version Oct 31, 2023) * +* Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * +* Distributed under GNU General Public License 3 (GPL) * +* Start time: Thu Jan 18 08:03:28 2024 * +*************************************************************************** + Input parameters +*************************************************************************** +LATVEC_SCALE: 1 1 1 +LATVEC: +7.806458625832350 0.000000000000000 0.000000000000000 +0.000000000000000 7.806458625832350 0.000000000000000 +0.000000000000000 0.000000000000000 7.806458625832350 +FD_GRID: 15 15 15 +FD_ORDER: 12 +BC: P P P +KPOINT_GRID: 1 1 1 +KPOINT_SHIFT: 0 0 0 +SPIN_TYP: 0 +ELEC_TEMP_TYPE: Fermi-Dirac +SMEARING: 0.000950043469 +EXCHANGE_CORRELATION: GGA_PBE +NSTATES: 12 +CHEB_DEGREE: 17 +CHEFSI_BOUND_FLAG: 0 +CALC_STRESS: 1 +MAXIT_SCF: 100 +MINIT_SCF: 2 +MAXIT_POISSON: 3000 +TOL_SCF: 1.00E-03 +POISSON_SOLVER: AAR +TOL_POISSON: 1.00E-05 +TOL_LANCZOS: 1.00E-02 +TOL_PSEUDOCHARGE: 1.00E-06 +MIXING_VARIABLE: density +MIXING_PRECOND: kerker +TOL_PRECOND: 2.71E-04 +PRECOND_KERKER_KTF: 1 +PRECOND_KERKER_THRESH: 0 +MIXING_PARAMETER: 1 +MIXING_HISTORY: 7 +PULAY_FREQUENCY: 1 +PULAY_RESTART: 0 +REFERENCE_CUTOFF: 0.5 +RHO_TRIGGER: 4 +NUM_CHEFSI: 1 +FIX_RAND: 0 +VERBOSITY: 1 +PRINT_FORCES: 1 +PRINT_ATOMS: 1 +PRINT_EIGEN: 0 +PRINT_DENSITY: 0 +PRINT_ENERGY_DENSITY: 0 +OUTPUT_FILE: SPARC +*************************************************************************** + Cell +*************************************************************************** +Lattice vectors (Bohr): +7.806458625832350 0.000000000000000 0.000000000000000 +0.000000000000000 7.806458625832350 0.000000000000000 +0.000000000000000 0.000000000000000 7.806458625832350 +Volume: 4.7573180476E+02 (Bohr^3) +Density: 2.2686344054E-01 (amu/Bohr^3), 2.5422029172E+00 (g/cc) +*************************************************************************** + Parallelization +*************************************************************************** +NP_SPIN_PARAL: 1 +NP_KPOINT_PARAL: 1 +NP_BAND_PARAL: 2 +NP_DOMAIN_PARAL: 1 1 1 +NP_DOMAIN_PHI_PARAL: 1 1 2 +EIG_SERIAL_MAXNS: 1500 +*************************************************************************** + Initialization +*************************************************************************** +Number of processors : 2 +Mesh spacing : 0.520431 (Bohr) +Number of symmetry adapted k-points: 1 +Output printed to : SPARC.out +Total number of atom types : 1 +Total number of atoms : 4 +Total number of electrons : 12 +Atom type 1 (valence electrons) : Al 3 +Pseudopotential : 13_Al_3_1.9_1.9_pbe_n_v1.0.psp8 +Atomic mass : 26.9815385 +Pseudocharge radii of atom type 1 : 7.29 7.29 7.29 (x, y, z dir) +Number of atoms of type 1 : 4 +Estimated total memory usage : 3.01 MB +Estimated memory per processor : 1.50 MB +=================================================================== + Self Consistent Field (SCF#1) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.2652342235E+00 2.212E-01 0.018 +2 -2.2655998909E+00 2.553E-01 0.007 +3 -2.2631429501E+00 1.349E-01 0.006 +4 -2.2625606677E+00 3.863E-02 0.007 +5 -2.2624915473E+00 1.621E-02 0.006 +6 -2.2624876736E+00 6.655E-03 0.006 +7 -2.2624862380E+00 1.743E-03 0.006 +8 -2.2624840416E+00 1.633E-03 0.005 +9 -2.2624865550E+00 6.575E-04 0.006 +Total number of SCF: 9 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.2624865550E+00 (Ha/atom) +Total free energy : -9.0499462200E+00 (Ha) +Band structure energy : 4.0506092524E-01 (Ha) +Exchange correlation energy : -4.3182773432E+00 (Ha) +Self and correction energy : -1.2498661550E+01 (Ha) +-Entropy*kb*T : -2.5075733855E-03 (Ha) +Fermi level : 1.1558592504E-01 (Ha) +RMS force : 1.0054081192E-02 (Ha/Bohr) +Maximum force : 1.5355185826E-02 (Ha/Bohr) +Time for force calculation : 0.013 (sec) +Pressure : 9.1110276040E+00 (GPa) +Maximum stress : 3.3490689483E+01 (GPa) +Time for stress calculation : 0.024 (sec) +*************************************************************************** + Timing info +*************************************************************************** +Total walltime : 0.178 sec +___________________________________________________________________________ + +*************************************************************************** +* Material Physics & Mechanics Group, Georgia Tech * +* PI: Phanish Suryanarayana * +* List of contributors: See the documentation * +* Citation: See README.md or the documentation for details * +* Acknowledgements: U.S. DOE SC (DE-SC0019410), U.S. DOE NNSA (ASC) * +* {Preliminary developments: U.S. NSF (1333500,1663244,1553212)} * +*************************************************************************** + diff --git a/tests/outputs/Al_socket_volchange.sparc/single-points/sp_image02/SPARC.static b/tests/outputs/Al_socket_volchange.sparc/single-points/sp_image02/SPARC.static new file mode 100644 index 00000000..339d59eb --- /dev/null +++ b/tests/outputs/Al_socket_volchange.sparc/single-points/sp_image02/SPARC.static @@ -0,0 +1,18 @@ +*************************************************************************** + Atom positions +*************************************************************************** +Fractional coordinates of Al: + 0.9897096828 0.9986106956 0.9472544174 + 0.0405005138 0.4557176399 0.4792161144 + 0.5124168251 0.9692521460 0.4738777230 + 0.4775553675 0.5136161492 0.0565977287 +Total free energy (Ha): -9.049946219980990E+00 +Atomic forces (Ha/Bohr): + 3.4983196881E-03 -2.5771700762E-03 -3.8304353125E-03 + -1.3648434921E-02 4.3201426170E-03 5.5532264248E-03 + 2.2414549146E-03 5.1274299183E-03 4.2342097525E-03 + 7.9086603180E-03 -6.8704024590E-03 -5.9570008648E-03 +Stress (GPa): + 5.3310222375E+00 5.5148480239E-01 1.4621470847E+00 + 5.5148480239E-01 8.2658443311E-01 -8.1726042162E-01 + 1.4621470847E+00 -8.1726042162E-01 -3.3490689483E+01 diff --git a/tests/outputs/Al_socket_volchange.sparc/single-points/sp_image02/sparc.log b/tests/outputs/Al_socket_volchange.sparc/single-points/sp_image02/sparc.log new file mode 100644 index 00000000..db5dd30c --- /dev/null +++ b/tests/outputs/Al_socket_volchange.sparc/single-points/sp_image02/sparc.log @@ -0,0 +1,1250 @@ + +******************************************************************************** +SPARC program started by SPARC-X-API at 2024-01-18T08:03:28.461998 +command: mpirun -n 2 --oversubscribe ../../../../lib/sparc -name SPARC + + +Creating SPARC_INPUT_MPI datatype took 0.014 ms +Initializing ... +Checking input arguments parsed by command line. + +Checking inputs parsed by commandline took 0.360 ms + +Set default values took 0.002 ms +Reading input file SPARC.inpt + +Reading input file took 4.174 ms +Reading ion file SPARC.ion +Number of atom types : 1. +Total number of atoms: 4. + +Time for finding element is 0.001 ms +Element type for atom_type Al is Al +Default atomic mass for Al is 26.981538 +pseudo_dir # 1 = 13_Al_3_1.9_1.9_pbe_n_v1.0.psp8 + +Reading ion file took 3.467 ms +Reading pseudopotential (PSP) file. +Reading pseudopotential: 13_Al_3_1.9_1.9_pbe_n_v1.0.psp8 +Input element type: Al +pspcod = 8, pspxc = 11 + +fchrg = 5.00000000 > 0.0 (icmod != 0) +This pseudopotential contains non-linear core correction. + +fchrg = 5.000000, READING MODEL CORE CHARGE! + +l = 0, r_core read 1.92652, change to rmax where |UdV| < 1E-8, 1.94000. +l = 1, r_core read 1.94971, change to rmax where |UdV| < 1E-8, 1.96000. +l = 2, r_core read 1.94971, change to rmax where |UdV| < 1E-8, 1.96000. + +Reading pseudopotential file took 4.141 ms + +Freeing SPARC_INPUT_MPI datatype took 0.002 ms +Broadcasting Atom info. using MPI_Pack & MPI_Unpack in SPARC took 0.043 ms +XC GGA_PBE decomposition: +ixc: 2 3 0 0, with option 1 1 +isgradient 1, usefock: 0 +spin_typ: 0, SOC_flag: 0, Nspin: 1, Nspinor: 1, Nspinor_eig 1, occfac 2.00 +Nspdentd: 1, Nspdend: 1, Nspden: 1, Nmag: 0 + +Checking existence of (0) out file(s) took 0.858 ms + + +CELL_TYP: 0 + + +Range: + 7.806459 7.806459 7.806459 + +COORD AFTER MAPPING: + 7.726128 7.795613 7.394702 + 0.316166 3.557541 3.740981 + 4.000161 7.566427 3.699307 + 3.728016 4.009523 0.441828 + +Max eigenvalue of -0.5*Lap is 38.3487875953816, time taken: 0.104 ms +h_eff = 0.52, npl = 17 +[k1_red,k2_red,k3_red] = 0.0000 0.0000 0.0000 +After symmetry reduction, Nkpts_sym = 1 +k1[ 0]: 0.0000, k2[ 0]: 0.0000, k3[ 0]: 0.0000, kptwt[ 0]: 1.000 + +rank = 0, Copying data from SPARC_Input into SPARC & set up subcomm took 1.911 ms +Set up communicators. + +--set up spincomm took 0.035 ms + +--set up kptcomm took 0.102 ms + + kpt_topo #0, kptcomm topology dims = {1, 1, 2}, nodes/proc = {15.00,15.00,7.50} + +--set up bandcomm took 0.005 ms +rank = 0, dmcomm dims = {1, 1, 1} +gridsizes = [15, 15, 15], Nstates = 12, dmcomm dims = [1, 1, 1] + +--set up dmcomm took 0.004 ms + +--set up blacscomm took 0.005 ms +rank = 0, size_blacscomm = 2, ScaLAPACK topology Dims = (2, 1) +nproc = 2, size_blacscomm = 2 = dims[0] * dims[1] = (2, 1) +rank = 0, my blacs rank = 0, BLCYC size (3375, 6), actual size (3375, 6) +rank = 0, mb = nb = 12, mbQ = nbQ = 64 +rank = 0, nr_Hp = 12, nc_Hp = 12 +======================================================================== +Poisson domain decomposition:np total = 2, {Nx, Ny, Nz} = {15, 15, 15} +nproc used = 2 = {1, 1, 2}, nodes/proc = {15.00, 15.00, 7.50} + + +--set up dmcomm_phi took 0.020 ms +======Set_D2D_Target: find receivers in each process (c_ndgrid) in send_comm took 0.000 ms +======Set_D2D_Target: Gather and Scatter receivers in send_comm took 0.003 ms + +----------------------------------------------- +Parallelization summary +Total number of processors: 2 +----------------------------------------------- +== Psi domain == +Total number of processors used for Psi domain: 2 +npspin : 1 +# of spin per spincomm : 1 +npkpt : 1 +# of k-points per kptcomm : 1 +npband : 2 +# of bands per bandcomm : 6 +npdomain: 1 +Embeded Cartesian topology dims: (1,1,1) +# of FD-grid points per processor: 3375 = (15,15,15) +----------------------------------------------- +== Phi domain == +Total number of processors used for Phi domain: 2 +Embeded Cartesian topology dims: (1,1,2) +# of FD-grid points per processor: 1800 = (15,15,8) +----------------------------------------------- + +Calculate_SplineDerivRadFun took 0.061 ms +Rbmax_x = 15.204306, Rbmax_y = 15.204306, Rbmax_z = 15.204306 +rlen_ex = 74088, nxp = 42, nyp = 42, nzp = 42 +time spent on qsort: 0.258 ms. +time spent on vectorized spline interp: 0.325 ms. +Z = 3,rb_x = 8.582153,rb_y = 8.582153,rb_z = 8.582153,error = 1.773E-09,Bint = -3.0000000017731 +Z = 3,rb_x = 5.271076,rb_y = 5.271076,rb_z = 5.271076,error = 6.085E-06,Bint = -3.0000060848177 +Z = 3,rb_x = 6.926615,rb_y = 6.926615,rb_z = 6.926615,error = 7.379E-07,Bint = -2.9999992620910 +Z = 3,rb_x = 6.098846,rb_y = 6.098846,rb_z = 6.098846,error = 1.864E-05,Bint = -2.9999813572906 +Z = 3,rb_x = 6.512730,rb_y = 6.512730,rb_z = 6.512730,error = 3.983E-06,Bint = -3.0000039832865 +dx = 0.520431, dy = 0.520431, dz = 0.520431, Ncube_x = 14, Ncube_y = 14, Ncube_z = 14 +ityp = 0, converged in 5 iters, err_cur = 7.38E-07, TOL = 1.00E-06, rb = {6.926615, 6.926615, 6.926615}, after proj to grid rb = {7.286028, 7.286028, 7.286028} +time for finding rb using bisection: 0.286 ms. + +Calculating rb for all atom types took 1.214 ms +---------------------- +Estimated memory usage +Total: 3.01 MB +orbitals : 2.01 MB +global sized vectors : 738.28 kB +subspace matrices : 3.38 kB +others : 279.83 kB +---------------------------------------------- +Estimated memory usage per processor: 1.50 MB +SocketSCFCOUNT is 0 +Start ground-state calculation. + +Computing nearest neighbor distance (4.768 Bohr) takes 0.001 ms + +WARNING: REFERENCE_CUFOFF (0.500000 Bohr) < MESH_SPACING (dx 0.520431 Bohr, dy 0.520431 Bohr, dz 0.520431 Bohr) in SCF#1 +Calculating electron density ... +Finding atoms that influence the local process domain ... + +Finding influencing atoms took 0.003 ms +Calculating pseudocharge density ... +the global sum of int_b = -12.0000003096515, sum_int_rho = 11.6711578219913 +PosCharge = 12.000000309652, NegCharge = -11.671157821991, scal_fac = 1.028175652551 +After scaling, int_rho = 12.0000003096515, PosCharge + NegCharge - NetCharge = 1.776e-14 +--Calculate Vref took 0.348 ms +--Calculate rho_guess took 1.964 ms + + integral of b = -12.0000003096515, + int{b} + Nelectron + NetCharge = -3.097e-07, + Esc = -12.4986615498503, + MPI_Allreduce took 0.010 ms + +Calculating b & b_ref took 4.781 ms +Finding atoms that has nonlocal influence on the local process domain ... +rank = 0, time for nonlocal influencing atoms: 0.016 ms + +Finding nonlocal influencing atoms in psi-domain took 0.019 ms +Calculate nonlocal projectors ... +rank = 0, Time for spherical harmonics: 0.020 ms + +Calculating nonlocal projectors in psi-domain took 0.054 ms +Finding atoms that has nonlocal influence on the local process domain ... +rank = 0, time for nonlocal influencing atoms: 0.008 ms + +Finding nonlocal influencing atoms in kptcomm_topo took 0.016 ms +Calculate nonlocal projectors ... +rank = 0, Time for spherical harmonics: 0.011 ms + +Calculating nonlocal projectors in kptcomm_topo took 0.035 ms +Initializing Kohn-Sham orbitals ... +Finished setting random orbitals. Time taken: 0.227 ms +Initializing electron density ... +Start SCF calculation ... +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000030965150, int_rho = 12.00000030965149, int_b + int_rho = -1.776e-14, checking this took 0.005 ms +2-norm of RHS = 34.6694055217937, which took 0.006 ms + +iter_count = 54, r_2norm = 3.373e-04, tol*||rhs|| = 3.467e-04 + +Anderson update took 0.653 ms, out of which F'*F took 0.170 ms; b-Ax took 1.145 ms, out of which Lap took 1.116 ms +Solving Poisson took 2.161 ms +rank = 0, XC calculation took 0.240 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.023 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.011 ms +rank = 0, Veff calculation and Bcast (non-blocking) took 0.155 ms +------------- +SCF iter 1 +------------- + +Time for setting up initial guess for Lanczos: 0.019 ms + +Start Lanczos algorithm ... +Wait for veff to be bcasted took 0.000 ms +rank = 0, One H*x took 0.061 ms + Lanczos iter 13, eigmin = -0.222554114, eigmax = 38.047449683, err_eigmin = 2.595e-04, err_eigmax = 9.524e-03, taking 0.630 ms. +rank = 0, Lanczos took 0.638 ms, eigmin = -0.222554113601, eigmax = 38.427924179650 + + Chebfilt 1, in Chebyshev filtering, lambda_cutoff = 19.052685, lowerbound = -0.322554, upperbound = 38.427924 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 2.790 ms +rank = 0, Distribute orbital to block cyclic format took 0.112 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.170 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.297 ms +rank = 0, finding HY took 0.261 ms +rank = 0, distributing HY into block cyclic form took 0.078 ms +rank = 0, finding Y'*HY took 0.024 ms +Rank 0, Project_Hamiltonian used 0.696 ms +Total time for projection: 0.698 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.195 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.048 ms +rank = 0, Solve_Generalized_EigenProblem used 0.255 ms + first calculated eigval = 0.477666291515362 + last calculated eigval = 1.481683321212181 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = 0.47766629151536 +lambda[ 2] = 0.67676581231993 +lambda[ 3] = 0.73596614651329 +lambda[ 4] = 0.75058100888670 +lambda[ 5] = 0.91079760283717 +lambda[ 6] = 0.93368052551757 +lambda[ 7] = 1.06999791998648 +lambda[ 8] = 1.13478303295269 +lambda[ 9] = 1.20905620449737 +lambda[ 10] = 1.29573121587600 +lambda[ 11] = 1.40209245077628 +lambda[ 12] = 1.48168332121218 +==subpsace eigenproblem: bcast eigvals took 0.001 ms +Total time for solving subspace eigenvalue problem: 0.257 ms +rank = 0, subspace rotation using ScaLAPACK took 0.055 ms +rank = 0, Distributing orbital back into band + domain format took 0.039 ms +rank = 0, Subspace_Rotation used 0.109 ms + +Total time for subspace rotation: 0.111 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.042 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 1.055100321186 calculate fermi energy took 0.085 ms + + Chebfilt 2, in Chebyshev filtering, lambda_cutoff = 1.581683, lowerbound = -0.322554, upperbound = 38.427924 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 2.819 ms +rank = 0, Distribute orbital to block cyclic format took 0.033 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.024 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.065 ms +rank = 0, finding HY took 0.153 ms +rank = 0, distributing HY into block cyclic form took 0.077 ms +rank = 0, finding Y'*HY took 0.028 ms +Rank 0, Project_Hamiltonian used 0.337 ms +Total time for projection: 0.338 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.024 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.143 ms +rank = 0, Solve_Generalized_EigenProblem used 0.185 ms + first calculated eigval = -0.164009180566216 + last calculated eigval = 0.573792641716252 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.16400918056622 +lambda[ 2] = 0.07868985404709 +lambda[ 3] = 0.08014955588346 +lambda[ 4] = 0.12603244946885 +lambda[ 5] = 0.19861660528264 +lambda[ 6] = 0.24040093478752 +lambda[ 7] = 0.31759175990276 +lambda[ 8] = 0.36581536270322 +lambda[ 9] = 0.38641859152894 +lambda[ 10] = 0.42985838985664 +lambda[ 11] = 0.46301802760313 +lambda[ 12] = 0.57379264171625 +==subpsace eigenproblem: bcast eigvals took 0.001 ms +Total time for solving subspace eigenvalue problem: 0.188 ms +rank = 0, subspace rotation using ScaLAPACK took 0.021 ms +rank = 0, Distributing orbital back into band + domain format took 0.037 ms +rank = 0, Subspace_Rotation used 0.072 ms + +Total time for subspace rotation: 0.073 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.003 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.302694161104 calculate fermi energy took 0.006 ms + + Chebfilt 3, in Chebyshev filtering, lambda_cutoff = 0.673793, lowerbound = -0.322554, upperbound = 38.427924 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 2.817 ms +rank = 0, Distribute orbital to block cyclic format took 0.030 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.023 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.061 ms +rank = 0, finding HY took 0.188 ms +rank = 0, distributing HY into block cyclic form took 0.065 ms +rank = 0, finding Y'*HY took 0.025 ms +Rank 0, Project_Hamiltonian used 0.363 ms +Total time for projection: 0.365 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.023 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.036 ms +rank = 0, Solve_Generalized_EigenProblem used 0.072 ms + first calculated eigval = -0.222042501801514 + last calculated eigval = 0.414996784964900 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22204250180151 +lambda[ 2] = 0.05706338692037 +lambda[ 3] = 0.06815582569851 +lambda[ 4] = 0.08529548743441 +lambda[ 5] = 0.10968283371091 +lambda[ 6] = 0.12270635278983 +lambda[ 7] = 0.16572849393098 +lambda[ 8] = 0.34126751528872 +lambda[ 9] = 0.35110783640237 +lambda[ 10] = 0.37920110334202 +lambda[ 11] = 0.38780136075855 +lambda[ 12] = 0.41499678496490 +==subpsace eigenproblem: bcast eigvals took 0.001 ms +Total time for solving subspace eigenvalue problem: 0.074 ms +rank = 0, subspace rotation using ScaLAPACK took 0.021 ms +rank = 0, Distributing orbital back into band + domain format took 0.029 ms +rank = 0, Subspace_Rotation used 0.084 ms + +Total time for subspace rotation: 0.085 ms +collect_all_lambda took: 0.000 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.150830895986 calculate fermi energy took 0.005 ms + + Chebfilt 4, in Chebyshev filtering, lambda_cutoff = 0.514997, lowerbound = -0.322554, upperbound = 38.427924 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 2.936 ms +rank = 0, Distribute orbital to block cyclic format took 0.034 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.023 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.075 ms +rank = 0, finding HY took 0.216 ms +rank = 0, distributing HY into block cyclic form took 0.034 ms +rank = 0, finding Y'*HY took 0.025 ms +Rank 0, Project_Hamiltonian used 0.375 ms +Total time for projection: 0.376 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.086 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.043 ms +rank = 0, Solve_Generalized_EigenProblem used 0.155 ms + first calculated eigval = -0.223355576334861 + last calculated eigval = 0.392976335363894 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22335557633486 +lambda[ 2] = 0.05362916176314 +lambda[ 3] = 0.06482466010008 +lambda[ 4] = 0.07485168579589 +lambda[ 5] = 0.10818973716066 +lambda[ 6] = 0.11549123474619 +lambda[ 7] = 0.12688577768813 +lambda[ 8] = 0.33358498338204 +lambda[ 9] = 0.34098054534479 +lambda[ 10] = 0.36917758451335 +lambda[ 11] = 0.37710342992120 +lambda[ 12] = 0.39297633536389 +==subpsace eigenproblem: bcast eigvals took 0.001 ms +Total time for solving subspace eigenvalue problem: 0.157 ms +rank = 0, subspace rotation using ScaLAPACK took 0.022 ms +rank = 0, Distributing orbital back into band + domain format took 0.034 ms +rank = 0, Subspace_Rotation used 0.102 ms + +Total time for subspace rotation: 0.105 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.121188755229 calculate fermi energy took 0.005 ms +rank = 0, --- Calculate rho: sum over local bands took 0.005 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.012 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.005 ms +rank = 0, Calculating density and magnetization took 15.131 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.006 ms +rank = 0, Transfering density and magnetization took 0.007 ms +Etot = -9.060936893923 +Eband = 0.387318399648 +E1 = 2.985740524914 +E2 = -0.118610334765 +E3 = -4.295764807617 +Exc = -4.349643415539 +Esc = -12.498661549850 +Entropy = -0.000065995477 +dE = 0.000e+00, dEband = 9.683e-02 +rank = 0, Calculating/Estimating energy took 0.026 ms, Etot = -9.060936894, dEtot = 2.265e+00, dEband = 9.683e-02 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.8810483893824, which took 0.003 ms + +iter_count = 30, r_2norm = 1.969e-04, tol*||rhs|| = 2.386e-04 + +Anderson update took 0.353 ms, out of which F'*F took 0.095 ms; b-Ax took 0.874 ms, out of which Lap took 0.858 ms +rank = 0, Mixing (+ precond) took 1.409 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000030965150, int_rho = 12.00000030965149, int_b + int_rho = -1.776e-14, checking this took 0.002 ms +2-norm of RHS = 35.8754339770940, which took 0.003 ms + +iter_count = 42, r_2norm = 1.785e-04, tol*||rhs|| = 3.588e-04 + +Anderson update took 0.278 ms, out of which F'*F took 0.127 ms; b-Ax took 0.871 ms, out of which Lap took 0.845 ms +Solving Poisson took 1.316 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.006 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.004 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.033 ms + +This SCF took 18.156 ms, scf error = 2.212e-01 +------------- +SCF iter 2 +------------- + + Chebfilt 5, in Chebyshev filtering, lambda_cutoff = 0.492976, lowerbound = -0.223356, upperbound = 38.427924 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 3.008 ms +rank = 0, Distribute orbital to block cyclic format took 0.045 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.024 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.077 ms +rank = 0, finding HY took 0.176 ms +rank = 0, distributing HY into block cyclic form took 0.076 ms +rank = 0, finding Y'*HY took 0.025 ms +Rank 0, Project_Hamiltonian used 0.373 ms +Total time for projection: 0.374 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.023 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.072 ms +rank = 0, Solve_Generalized_EigenProblem used 0.110 ms + first calculated eigval = -0.221660862892124 + last calculated eigval = 0.387315605349991 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22166086289212 +lambda[ 2] = 0.05904715159709 +lambda[ 3] = 0.06697167588227 +lambda[ 4] = 0.07521478893055 +lambda[ 5] = 0.10811484090447 +lambda[ 6] = 0.11421846800656 +lambda[ 7] = 0.12131443556623 +lambda[ 8] = 0.33613813541410 +lambda[ 9] = 0.33988245168465 +lambda[ 10] = 0.36500859388443 +lambda[ 11] = 0.37469515258818 +lambda[ 12] = 0.38731560534999 +==subpsace eigenproblem: bcast eigvals took 0.001 ms +Total time for solving subspace eigenvalue problem: 0.113 ms +rank = 0, subspace rotation using ScaLAPACK took 0.022 ms +rank = 0, Distributing orbital back into band + domain format took 0.032 ms +rank = 0, Subspace_Rotation used 0.068 ms + +Total time for subspace rotation: 0.070 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.117767261636 calculate fermi energy took 0.005 ms +rank = 0, --- Calculate rho: sum over local bands took 0.005 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.011 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.005 ms +rank = 0, Calculating density and magnetization took 3.638 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.005 ms +rank = 0, Transfering density and magnetization took 0.006 ms +Etot = -9.062399563744 +Eband = 0.404143960741 +E1 = 3.074170827396 +E2 = 0.000227880985 +E3 = -4.292366472033 +Exc = -4.333769823919 +Esc = -12.498661549850 +Entropy = -0.000421569159 +dE = 0.000e+00, dEband = 4.206e-03 +rank = 0, Calculating/Estimating energy took 0.064 ms, Etot = -9.062399564, dEtot = 3.657e-04, dEband = 4.206e-03 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.4879794863563, which took 0.003 ms + +iter_count = 36, r_2norm = 4.086e-05, tol*||rhs|| = 1.322e-04 + +Anderson update took 0.350 ms, out of which F'*F took 0.114 ms; b-Ax took 0.778 ms, out of which Lap took 0.758 ms +rank = 0, Mixing (+ precond) took 1.394 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000030965150, int_rho = 12.00000030965149, int_b + int_rho = -1.421e-14, checking this took 0.002 ms +2-norm of RHS = 35.9986833482717, which took 0.003 ms + +iter_count = 42, r_2norm = 8.109e-05, tol*||rhs|| = 3.600e-04 + +Anderson update took 0.269 ms, out of which F'*F took 0.154 ms; b-Ax took 0.862 ms, out of which Lap took 0.837 ms +Solving Poisson took 1.302 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.006 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.004 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.026 ms + +This SCF took 6.795 ms, scf error = 2.553e-01 +------------- +SCF iter 3 +------------- + + Chebfilt 6, in Chebyshev filtering, lambda_cutoff = 0.487316, lowerbound = -0.221661, upperbound = 38.427924 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 2.926 ms +rank = 0, Distribute orbital to block cyclic format took 0.045 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.026 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.085 ms +rank = 0, finding HY took 0.184 ms +rank = 0, distributing HY into block cyclic form took 0.035 ms +rank = 0, finding Y'*HY took 0.023 ms +Rank 0, Project_Hamiltonian used 0.357 ms +Total time for projection: 0.358 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.032 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.068 ms +rank = 0, Solve_Generalized_EigenProblem used 0.115 ms + first calculated eigval = -0.222311596335688 + last calculated eigval = 0.380028176254117 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22231159633569 +lambda[ 2] = 0.05813355592864 +lambda[ 3] = 0.06644681426891 +lambda[ 4] = 0.07453143914182 +lambda[ 5] = 0.10974021367415 +lambda[ 6] = 0.11355691344488 +lambda[ 7] = 0.11851515499932 +lambda[ 8] = 0.33140954113810 +lambda[ 9] = 0.33743029916660 +lambda[ 10] = 0.36237524511389 +lambda[ 11] = 0.37297107633639 +lambda[ 12] = 0.38002817625412 +==subpsace eigenproblem: bcast eigvals took 0.001 ms +Total time for solving subspace eigenvalue problem: 0.117 ms +rank = 0, subspace rotation using ScaLAPACK took 0.024 ms +rank = 0, Distributing orbital back into band + domain format took 0.034 ms +rank = 0, Subspace_Rotation used 0.092 ms + +Total time for subspace rotation: 0.094 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.116045776671 calculate fermi energy took 0.005 ms +rank = 0, --- Calculate rho: sum over local bands took 0.005 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.008 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.005 ms +rank = 0, Calculating density and magnetization took 3.586 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.005 ms +rank = 0, Transfering density and magnetization took 0.006 ms +Etot = -9.052571800436 +Eband = 0.400890811720 +E1 = 3.093368691405 +E2 = 0.005597473297 +E3 = -4.281396664430 +Exc = -4.323000565457 +Esc = -12.498661549850 +Entropy = -0.000968379387 +dE = 0.000e+00, dEband = 8.133e-04 +rank = 0, Calculating/Estimating energy took 0.066 ms, Etot = -9.052571800, dEtot = 2.457e-03, dEband = 8.133e-04 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.2595859646006, which took 0.003 ms + +iter_count = 36, r_2norm = 2.309e-05, tol*||rhs|| = 7.031e-05 + +Anderson update took 0.239 ms, out of which F'*F took 0.114 ms; b-Ax took 0.787 ms, out of which Lap took 0.769 ms +rank = 0, Mixing (+ precond) took 1.311 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000030965150, int_rho = 12.00000030965149, int_b + int_rho = -1.776e-14, checking this took 0.002 ms +2-norm of RHS = 36.1207333419411, which took 0.004 ms + +iter_count = 36, r_2norm = 2.339e-04, tol*||rhs|| = 3.612e-04 + +Anderson update took 0.238 ms, out of which F'*F took 0.148 ms; b-Ax took 0.786 ms, out of which Lap took 0.769 ms +Solving Poisson took 1.218 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.007 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.004 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.021 ms + +This SCF took 6.459 ms, scf error = 1.349e-01 +------------- +SCF iter 4 +------------- + + Chebfilt 7, in Chebyshev filtering, lambda_cutoff = 0.480028, lowerbound = -0.222312, upperbound = 38.427924 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 3.228 ms +rank = 0, Distribute orbital to block cyclic format took 0.046 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.025 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.085 ms +rank = 0, finding HY took 0.194 ms +rank = 0, distributing HY into block cyclic form took 0.065 ms +rank = 0, finding Y'*HY took 0.025 ms +Rank 0, Project_Hamiltonian used 0.386 ms +Total time for projection: 0.388 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.023 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.036 ms +rank = 0, Solve_Generalized_EigenProblem used 0.081 ms + first calculated eigval = -0.222380876566487 + last calculated eigval = 0.377518288686129 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22238087656649 +lambda[ 2] = 0.05832059910114 +lambda[ 3] = 0.06664161894806 +lambda[ 4] = 0.07456253277808 +lambda[ 5] = 0.10907320412722 +lambda[ 6] = 0.11535341125822 +lambda[ 7] = 0.11659566601999 +lambda[ 8] = 0.33088162271656 +lambda[ 9] = 0.33668399464328 +lambda[ 10] = 0.36081131451816 +lambda[ 11] = 0.37379116172657 +lambda[ 12] = 0.37751828868613 +==subpsace eigenproblem: bcast eigvals took 0.001 ms +Total time for solving subspace eigenvalue problem: 0.083 ms +rank = 0, subspace rotation using ScaLAPACK took 0.021 ms +rank = 0, Distributing orbital back into band + domain format took 0.030 ms +rank = 0, Subspace_Rotation used 0.063 ms + +Total time for subspace rotation: 0.064 ms +collect_all_lambda took: 0.000 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.115976013265 calculate fermi energy took 0.005 ms +rank = 0, --- Calculate rho: sum over local bands took 0.005 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.008 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.002 ms +rank = 0, Calculating density and magnetization took 3.855 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.005 ms +rank = 0, Transfering density and magnetization took 0.020 ms +Etot = -9.050242670913 +Eband = 0.404000698493 +E1 = 3.103740862043 +E2 = 0.016772532283 +E3 = -4.280732875903 +Exc = -4.320830661496 +Esc = -12.498661549850 +Entropy = -0.002452363722 +dE = 0.000e+00, dEband = 7.775e-04 +rank = 0, Calculating/Estimating energy took 0.027 ms, Etot = -9.050242671, dEtot = 5.823e-04, dEband = 7.775e-04 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0733368616482, which took 0.003 ms + +iter_count = 36, r_2norm = 7.572e-06, tol*||rhs|| = 1.986e-05 + +Anderson update took 0.268 ms, out of which F'*F took 0.112 ms; b-Ax took 0.830 ms, out of which Lap took 0.812 ms +rank = 0, Mixing (+ precond) took 1.398 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000030965150, int_rho = 12.00000030965149, int_b + int_rho = -1.776e-14, checking this took 0.002 ms +2-norm of RHS = 36.2644821152371, which took 0.003 ms + +iter_count = 36, r_2norm = 1.288e-04, tol*||rhs|| = 3.626e-04 + +Anderson update took 0.239 ms, out of which F'*F took 0.113 ms; b-Ax took 0.710 ms, out of which Lap took 0.693 ms +Solving Poisson took 1.098 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.034 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.005 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.072 ms + +This SCF took 6.709 ms, scf error = 3.863e-02 +------------- +SCF iter 5 +------------- + + Chebfilt 8, in Chebyshev filtering, lambda_cutoff = 0.477518, lowerbound = -0.222381, upperbound = 38.427924 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 2.832 ms +rank = 0, Distribute orbital to block cyclic format took 0.045 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.025 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.088 ms +rank = 0, finding HY took 0.152 ms +rank = 0, distributing HY into block cyclic form took 0.044 ms +rank = 0, finding Y'*HY took 0.025 ms +Rank 0, Project_Hamiltonian used 0.352 ms +Total time for projection: 0.353 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.025 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.042 ms +rank = 0, Solve_Generalized_EigenProblem used 0.080 ms + first calculated eigval = -0.222337741635596 + last calculated eigval = 0.376414140444273 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22233774163560 +lambda[ 2] = 0.05849462116685 +lambda[ 3] = 0.06683473747714 +lambda[ 4] = 0.07451918882410 +lambda[ 5] = 0.10944965145072 +lambda[ 6] = 0.11524282233937 +lambda[ 7] = 0.11600868684365 +lambda[ 8] = 0.33054514370542 +lambda[ 9] = 0.33624058617396 +lambda[ 10] = 0.36013140079561 +lambda[ 11] = 0.37273901637500 +lambda[ 12] = 0.37641414044427 +==subpsace eigenproblem: bcast eigvals took 0.001 ms +Total time for solving subspace eigenvalue problem: 0.083 ms +rank = 0, subspace rotation using ScaLAPACK took 0.052 ms +rank = 0, Distributing orbital back into band + domain format took 0.034 ms +rank = 0, Subspace_Rotation used 0.094 ms + +Total time for subspace rotation: 0.095 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.115628712934 calculate fermi energy took 0.010 ms +rank = 0, --- Calculate rho: sum over local bands took 0.005 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.008 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.002 ms +rank = 0, Calculating density and magnetization took 3.474 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.006 ms +rank = 0, Transfering density and magnetization took 0.006 ms +Etot = -9.049966189354 +Eband = 0.405038637792 +E1 = 3.115461637019 +E2 = 0.030956616464 +E3 = -4.280298146619 +Exc = -4.318566681734 +Esc = -12.498661549850 +Entropy = -0.002579762735 +dE = 0.000e+00, dEband = 2.595e-04 +rank = 0, Calculating/Estimating energy took 0.098 ms, Etot = -9.049966189, dEtot = 6.912e-05, dEband = 2.595e-04 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0334057189466, which took 0.003 ms + +iter_count = 36, r_2norm = 2.913e-06, tol*||rhs|| = 9.048e-06 + +Anderson update took 0.240 ms, out of which F'*F took 0.111 ms; b-Ax took 0.772 ms, out of which Lap took 0.752 ms +rank = 0, Mixing (+ precond) took 1.342 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000030965150, int_rho = 12.00000030965148, int_b + int_rho = -2.132e-14, checking this took 0.002 ms +2-norm of RHS = 36.2847689196374, which took 0.003 ms + +iter_count = 30, r_2norm = 1.856e-04, tol*||rhs|| = 3.628e-04 + +Anderson update took 0.200 ms, out of which F'*F took 0.094 ms; b-Ax took 0.584 ms, out of which Lap took 0.569 ms +Solving Poisson took 0.931 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.006 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.004 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.027 ms + +This SCF took 6.120 ms, scf error = 1.621e-02 +------------- +SCF iter 6 +------------- + + Chebfilt 9, in Chebyshev filtering, lambda_cutoff = 0.476414, lowerbound = -0.222338, upperbound = 38.427924 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 2.803 ms +rank = 0, Distribute orbital to block cyclic format took 0.038 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.025 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.078 ms +rank = 0, finding HY took 0.189 ms +rank = 0, distributing HY into block cyclic form took 0.065 ms +rank = 0, finding Y'*HY took 0.025 ms +Rank 0, Project_Hamiltonian used 0.386 ms +Total time for projection: 0.387 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.021 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.074 ms +rank = 0, Solve_Generalized_EigenProblem used 0.124 ms + first calculated eigval = -0.222349286284354 + last calculated eigval = 0.375856356700643 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22234928628435 +lambda[ 2] = 0.05849572213972 +lambda[ 3] = 0.06684717620565 +lambda[ 4] = 0.07450853241086 +lambda[ 5] = 0.10943651674324 +lambda[ 6] = 0.11499697261139 +lambda[ 7] = 0.11619065227937 +lambda[ 8] = 0.33011428868911 +lambda[ 9] = 0.33608535010764 +lambda[ 10] = 0.35961233917638 +lambda[ 11] = 0.37198789347809 +lambda[ 12] = 0.37585635670064 +==subpsace eigenproblem: bcast eigvals took 0.001 ms +Total time for solving subspace eigenvalue problem: 0.126 ms +rank = 0, subspace rotation using ScaLAPACK took 0.021 ms +rank = 0, Distributing orbital back into band + domain format took 0.099 ms +rank = 0, Subspace_Rotation used 0.128 ms + +Total time for subspace rotation: 0.129 ms +collect_all_lambda took: 0.000 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.115597005214 calculate fermi energy took 0.004 ms +rank = 0, --- Calculate rho: sum over local bands took 0.005 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.010 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.005 ms +rank = 0, Calculating density and magnetization took 3.499 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.005 ms +rank = 0, Transfering density and magnetization took 0.010 ms +Etot = -9.049950694329 +Eband = 0.404720674844 +E1 = 3.117197940478 +E2 = 0.032738780227 +E3 = -4.280125599287 +Exc = -4.318117432845 +Esc = -12.498661549850 +Entropy = -0.002477146016 +dE = 0.000e+00, dEband = 7.949e-05 +rank = 0, Calculating/Estimating energy took 0.026 ms, Etot = -9.049950694, dEtot = 3.874e-06, dEband = 7.949e-05 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0127848698004, which took 0.003 ms + +iter_count = 36, r_2norm = 1.188e-06, tol*||rhs|| = 3.463e-06 + +Anderson update took 0.222 ms, out of which F'*F took 0.113 ms; b-Ax took 0.821 ms, out of which Lap took 0.800 ms +rank = 0, Mixing (+ precond) took 1.272 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000030965150, int_rho = 12.00000030965149, int_b + int_rho = -1.776e-14, checking this took 0.002 ms +2-norm of RHS = 36.2909419735213, which took 0.003 ms + +iter_count = 24, r_2norm = 2.757e-04, tol*||rhs|| = 3.629e-04 + +Anderson update took 0.167 ms, out of which F'*F took 0.076 ms; b-Ax took 0.466 ms, out of which Lap took 0.454 ms +Solving Poisson took 0.770 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.008 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.004 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.029 ms + +This SCF took 5.864 ms, scf error = 6.655e-03 +------------- +SCF iter 7 +------------- + + Chebfilt 10, in Chebyshev filtering, lambda_cutoff = 0.475856, lowerbound = -0.222349, upperbound = 38.427924 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 2.827 ms +rank = 0, Distribute orbital to block cyclic format took 0.039 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.024 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.067 ms +rank = 0, finding HY took 0.192 ms +rank = 0, distributing HY into block cyclic form took 0.038 ms +rank = 0, finding Y'*HY took 0.025 ms +Rank 0, Project_Hamiltonian used 0.371 ms +Total time for projection: 0.372 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.021 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.035 ms +rank = 0, Solve_Generalized_EigenProblem used 0.072 ms + first calculated eigval = -0.222331270180799 + last calculated eigval = 0.375536008547709 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22233127018080 +lambda[ 2] = 0.05853221290569 +lambda[ 3] = 0.06686571491764 +lambda[ 4] = 0.07452048819179 +lambda[ 5] = 0.10948858175479 +lambda[ 6] = 0.11502823015196 +lambda[ 7] = 0.11612217846003 +lambda[ 8] = 0.32999542873966 +lambda[ 9] = 0.33602672576174 +lambda[ 10] = 0.35933112420818 +lambda[ 11] = 0.37141116703117 +lambda[ 12] = 0.37553600854771 +==subpsace eigenproblem: bcast eigvals took 0.001 ms +Total time for solving subspace eigenvalue problem: 0.074 ms +rank = 0, subspace rotation using ScaLAPACK took 0.098 ms +rank = 0, Distributing orbital back into band + domain format took 0.037 ms +rank = 0, Subspace_Rotation used 0.151 ms + +Total time for subspace rotation: 0.152 ms +collect_all_lambda took: 0.000 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.115578590183 calculate fermi energy took 0.005 ms +rank = 0, --- Calculate rho: sum over local bands took 0.005 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.007 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.002 ms +rank = 0, Calculating density and magnetization took 3.475 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.006 ms +rank = 0, Transfering density and magnetization took 0.012 ms +Etot = -9.049944951835 +Eband = 0.405015395120 +E1 = 3.117452066731 +E2 = 0.033386768051 +E3 = -4.280326123331 +Exc = -4.318184187307 +Esc = -12.498661549850 +Entropy = -0.002506031808 +dE = 0.000e+00, dEband = 7.368e-05 +rank = 0, Calculating/Estimating energy took 0.024 ms, Etot = -9.049944952, dEtot = 1.436e-06, dEband = 7.368e-05 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0029237898188, which took 0.003 ms + +iter_count = 36, r_2norm = 3.740e-07, tol*||rhs|| = 7.919e-07 + +Anderson update took 0.249 ms, out of which F'*F took 0.128 ms; b-Ax took 0.756 ms, out of which Lap took 0.737 ms +rank = 0, Mixing (+ precond) took 1.239 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000030965150, int_rho = 12.00000030965149, int_b + int_rho = -1.599e-14, checking this took 0.002 ms +2-norm of RHS = 36.2891946011898, which took 0.003 ms + +iter_count = 24, r_2norm = 1.124e-04, tol*||rhs|| = 3.629e-04 + +Anderson update took 0.148 ms, out of which F'*F took 0.076 ms; b-Ax took 0.483 ms, out of which Lap took 0.470 ms +Solving Poisson took 0.757 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.006 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.004 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.075 ms + +This SCF took 5.863 ms, scf error = 1.743e-03 +------------- +SCF iter 8 +------------- + + Chebfilt 11, in Chebyshev filtering, lambda_cutoff = 0.475536, lowerbound = -0.222331, upperbound = 38.427924 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 2.835 ms +rank = 0, Distribute orbital to block cyclic format took 0.039 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.025 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.082 ms +rank = 0, finding HY took 0.186 ms +rank = 0, distributing HY into block cyclic form took 0.037 ms +rank = 0, finding Y'*HY took 0.025 ms +Rank 0, Project_Hamiltonian used 0.415 ms +Total time for projection: 0.420 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.020 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.038 ms +rank = 0, Solve_Generalized_EigenProblem used 0.069 ms + first calculated eigval = -0.222326007500522 + last calculated eigval = 0.375390468155561 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22232600750052 +lambda[ 2] = 0.05853750311764 +lambda[ 3] = 0.06686363348556 +lambda[ 4] = 0.07452715866303 +lambda[ 5] = 0.10949603026670 +lambda[ 6] = 0.11506062376184 +lambda[ 7] = 0.11610363125321 +lambda[ 8] = 0.32990912585704 +lambda[ 9] = 0.33599644576154 +lambda[ 10] = 0.35914924644179 +lambda[ 11] = 0.37104687978287 +lambda[ 12] = 0.37539046815556 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.071 ms +rank = 0, subspace rotation using ScaLAPACK took 0.020 ms +rank = 0, Distributing orbital back into band + domain format took 0.050 ms +rank = 0, Subspace_Rotation used 0.084 ms + +Total time for subspace rotation: 0.085 ms +collect_all_lambda took: 0.000 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.115585490542 calculate fermi energy took 0.004 ms +rank = 0, --- Calculate rho: sum over local bands took 0.005 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.009 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.002 ms +rank = 0, Calculating density and magnetization took 3.473 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.005 ms +rank = 0, Transfering density and magnetization took 0.010 ms +Etot = -9.049936166427 +Eband = 0.405101635962 +E1 = 3.117222110515 +E2 = 0.033219793757 +E3 = -4.280419777023 +Exc = -4.318279055947 +Esc = -12.498661549850 +Entropy = -0.002519290373 +dE = 0.000e+00, dEband = 2.156e-05 +rank = 0, Calculating/Estimating energy took 0.028 ms, Etot = -9.049936166, dEtot = 2.196e-06, dEband = 2.156e-05 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0008524216579, which took 0.003 ms + +iter_count = 36, r_2norm = 1.012e-07, tol*||rhs|| = 2.309e-07 + +Anderson update took 0.238 ms, out of which F'*F took 0.111 ms; b-Ax took 0.743 ms, out of which Lap took 0.723 ms +rank = 0, Mixing (+ precond) took 1.241 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000030965150, int_rho = 12.00000030965149, int_b + int_rho = -1.421e-14, checking this took 0.002 ms +2-norm of RHS = 36.2886534530240, which took 0.003 ms + +iter_count = 12, r_2norm = 3.179e-04, tol*||rhs|| = 3.629e-04 + +Anderson update took 0.101 ms, out of which F'*F took 0.038 ms; b-Ax took 0.233 ms, out of which Lap took 0.227 ms +Solving Poisson took 0.438 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.006 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.004 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.046 ms + +This SCF took 5.479 ms, scf error = 1.633e-03 +------------- +SCF iter 9 +------------- + + Chebfilt 12, in Chebyshev filtering, lambda_cutoff = 0.475390, lowerbound = -0.222326, upperbound = 38.427924 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 2.839 ms +rank = 0, Distribute orbital to block cyclic format took 0.038 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.025 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.072 ms +rank = 0, finding HY took 0.186 ms +rank = 0, distributing HY into block cyclic form took 0.062 ms +rank = 0, finding Y'*HY took 0.024 ms +Rank 0, Project_Hamiltonian used 0.358 ms +Total time for projection: 0.359 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.020 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.031 ms +rank = 0, Solve_Generalized_EigenProblem used 0.064 ms + first calculated eigval = -0.222327706145775 + last calculated eigval = 0.375288280760603 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22232770614578 +lambda[ 2] = 0.05853351537439 +lambda[ 3] = 0.06686473021985 +lambda[ 4] = 0.07452633341682 +lambda[ 5] = 0.10949264403196 +lambda[ 6] = 0.11503862180497 +lambda[ 7] = 0.11612648579741 +lambda[ 8] = 0.32985209176930 +lambda[ 9] = 0.33598220821562 +lambda[ 10] = 0.35904524660072 +lambda[ 11] = 0.37077208280532 +lambda[ 12] = 0.37528828076060 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.066 ms +rank = 0, subspace rotation using ScaLAPACK took 0.116 ms +rank = 0, Distributing orbital back into band + domain format took 0.039 ms +rank = 0, Subspace_Rotation used 0.160 ms + +Total time for subspace rotation: 0.161 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.115585925037 calculate fermi energy took 0.009 ms +rank = 0, --- Calculate rho: sum over local bands took 0.005 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.007 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.004 ms +rank = 0, Calculating density and magnetization took 3.489 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.007 ms +rank = 0, Transfering density and magnetization took 0.008 ms +Etot = -9.049946219981 +Eband = 0.405060925238 +E1 = 3.117176343224 +E2 = 0.033146797175 +E3 = -4.280409775211 +Exc = -4.318277343244 +Esc = -12.498661549850 +Entropy = -0.002507573385 +dE = 0.000e+00, dEband = 1.018e-05 +rank = 0, Calculating/Estimating energy took 0.024 ms, Etot = -9.049946220, dEtot = 2.513e-06, dEband = 1.018e-05 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0003810258973, which took 0.003 ms + +iter_count = 36, r_2norm = 3.057e-08, tol*||rhs|| = 1.032e-07 + +Anderson update took 0.202 ms, out of which F'*F took 0.154 ms; b-Ax took 0.757 ms, out of which Lap took 0.737 ms +rank = 0, Mixing (+ precond) took 1.264 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000030965150, int_rho = 12.00000030965148, int_b + int_rho = -2.132e-14, checking this took 0.002 ms +2-norm of RHS = 36.2886279762049, which took 0.003 ms + +iter_count = 12, r_2norm = 1.384e-04, tol*||rhs|| = 3.629e-04 + +Anderson update took 0.105 ms, out of which F'*F took 0.037 ms; b-Ax took 0.234 ms, out of which Lap took 0.227 ms +Solving Poisson took 0.427 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.006 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.004 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.028 ms + +This SCF took 5.504 ms, scf error = 6.575e-04 +The last 12 occupations of kpoints #1 are (Nelectron = 12): +lambda[ 1] = -0.22232770614578, occ[ 1] = 2.00000000000000 +lambda[ 2] = 0.05853351537439, occ[ 2] = 2.00000000000000 +lambda[ 3] = 0.06686473021985, occ[ 3] = 2.00000000000000 +lambda[ 4] = 0.07452633341682, occ[ 4] = 2.00000000000000 +lambda[ 5] = 0.10949264403196, occ[ 5] = 1.99672742121135 +lambda[ 6] = 0.11503862180497, occ[ 6] = 1.28033089535841 +lambda[ 7] = 0.11612648579741, occ[ 7] = 0.72294199308173 +lambda[ 8] = 0.32985209176930, occ[ 8] = 0.00000000000000 +lambda[ 9] = 0.33598220821562, occ[ 9] = 0.00000000000000 +lambda[ 10] = 0.35904524660072, occ[ 10] = 0.00000000000000 +lambda[ 11] = 0.37077208280532, occ[ 11] = 0.00000000000000 +lambda[ 12] = 0.37528828076060, occ[ 12] = 0.00000000000000 + +k = [0.000, 0.000, 0.000] +Occupation of state 11 (90%) = 0.000000000000000. +Occupation of state 12 (100%) = 0.000000000000000. +Start calculating local components of forces ... +time for sorting and interpolate pseudopotential: 0.293 ms, time for Allreduce/Reduce: 0.002 ms +Time for calculating local force components: 3.331 ms +Start Calculating nonlocal forces +force_nloc = + 0.00425514778051 -0.01458345587418 0.01376355216912 + -0.03008900889318 0.01399061747335 0.00673324978403 + -0.00269011032063 0.01497712720496 0.00999595176447 + 0.03488724236743 -0.02789512535840 -0.05161922338573 +force_loc = + -0.00006779374164 0.01034680855936 -0.01612109251697 + 0.01313631296895 -0.00772447555417 -0.00043577277692 + 0.00526040971702 -0.00817031921430 -0.00459096850172 + -0.02314472064626 0.01809261825643 0.03932160447987 +Time for calculating nonlocal force components: 0.226 ms +forces_xc: + -0.00061927261117 0.00156887018413 -0.00151356787408 + 0.00337402274315 -0.00203660635671 -0.00078492349179 + -0.00025908274222 -0.00176998512689 -0.00121144641973 + -0.00376409966352 0.00284149758850 0.00629994513165 +Time for calculating XC forces components: 9.880 ms + Cartesian force = + 0.00349831968809 -0.00257717007621 -0.00383043531248 + -0.01364843492070 0.00432014261695 0.00555322642477 + 0.00224145491456 0.00512742991825 0.00423420975247 + 0.00790866031804 -0.00687040245899 -0.00595700086476 +Start calculating exchange-correlation components of stress ... +Start calculating NLCC exchange-correlation components of stress ... +time for sorting and interpolate pseudopotential: 0.575 ms, time for Allreduce/Reduce: 0.002 ms +NLCC XC contribution to stress (GPa): + 74.956201259518338 0.075395150702484 -0.120710049445768 + 0.075395150702484 74.904030095844163 0.030431213005890 + -0.120710049445768 0.030431213005890 74.266964067996540 + +XC contribution to stress (GPa): + 72.966563544324956 0.058421794367729 -0.113510908175559 + 0.058421794367729 72.917653503547896 0.035105319220295 + -0.113510908175559 0.035105319220295 72.385728820572368 +Time for calculating exchange-correlation stress components: 10.133 ms +Start calculating local components of stress ... +time for sorting and interpolate pseudopotential: 0.564 ms, time for Allreduce/Reduce: 0.002 ms + +Electrostatics contribution to stress (GPa): + 159.584948742794268 0.625823056820108 0.801011290828538 + 0.625823056820108 158.087571591084554 -0.463961679001910 + 0.801011290828538 -0.463961679001910 145.900824519673932 +Time for calculating local stress components: 13.234 ms +Start calculating stress contributions from kinetic and nonlocal psp. + +Non-local contribution to stress (GPa): + -90.102774045548955 -0.409723115302681 0.658581692593371 + -0.409723115302681 -89.466413121339286 -0.150209550928309 + 0.658581692593371 -0.150209550928309 -84.469839179054674 + +Kinetic contribution to stress (GPa): + -137.117716004045093 0.276963066504675 0.116065009418380 + 0.276963066504675 -140.712227540181658 -0.238194510906921 + 0.116065009418380 -0.238194510906921 -167.307403643908458 +Time for calculating nonlocal+kinetic stress components: 0.549 ms + +Electronic contribution to stress (GPa): + 5.331022237525159 0.551484802389832 1.462147084664730 + 0.551484802389832 0.826584433111502 -0.817260421616845 + 1.462147084664730 -0.817260421616845 -33.490689482716839 +The program took 0.179 s. diff --git a/tests/outputs/Al_socket_volchange.sparc/single-points/sp_image03/13_Al_3_1.9_1.9_pbe_n_v1.0.psp8 b/tests/outputs/Al_socket_volchange.sparc/single-points/sp_image03/13_Al_3_1.9_1.9_pbe_n_v1.0.psp8 new file mode 100644 index 00000000..04fb29e4 --- /dev/null +++ b/tests/outputs/Al_socket_volchange.sparc/single-points/sp_image03/13_Al_3_1.9_1.9_pbe_n_v1.0.psp8 @@ -0,0 +1,3686 @@ +Al ONCVPSP-4.0.1 r_core= 1.92652 1.94971 1.94971 + 13.0000 3.0000 220721 zatom,zion,pspd + 8 11 2 4 600 0 pspcod,pspxc,lmax,lloc,mmax,r2well + 5.99000000 5.00000000 0.00000000 rchrg fchrg qchrg + 2 2 2 0 0 nproj + 1 1 extension_switch + 0 3.9020927307898E+00 3.2229335348000E-01 + 1 0.0000000000000E+00 -4.4526610176732E-10 1.3609380011825E-09 + 2 1.0000000000000E-02 3.6237216640807E-02 -2.4226846868975E-02 + 3 2.0000000000000E-02 7.2388363722540E-02 -4.8245715403825E-02 + 4 3.0000000000000E-02 1.0836819360102E-01 -7.1851066883961E-02 + 5 4.0000000000000E-02 1.4409309274637E-01 -9.4842212312218E-02 + 6 5.0000000000000E-02 1.7948187462598E-01 -1.1702566386781E-01 + 7 6.0000000000000E-02 2.1445654389821E-01 -1.3821739924576E-01 + 8 7.0000000000000E-02 2.4894302288219E-01 -1.5824501146116E-01 + 9 8.0000000000000E-02 2.8287183171482E-01 -1.7694971805722E-01 + 10 9.0000000000000E-02 3.1617871415235E-01 -1.9418820532762E-01 + 11 1.0000000000000E-01 3.4880520161627E-01 -2.0983428512506E-01 + 12 1.1000000000000E-01 3.8069910881252E-01 -2.2378034405738E-01 + 13 1.2000000000000E-01 4.1181495506212E-01 -2.3593856734408E-01 + 14 1.3000000000000E-01 4.4211430635978E-01 -2.4624192228955E-01 + 15 1.4000000000000E-01 4.7156603411496E-01 -2.5464488919460E-01 + 16 1.5000000000000E-01 5.0014648751702E-01 -2.6112393054125E-01 + 17 1.6000000000000E-01 5.2783957748935E-01 -2.6567769241064E-01 + 18 1.7000000000000E-01 5.5463677124663E-01 -2.6832693529572E-01 + 19 1.8000000000000E-01 5.8053699753102E-01 -2.6911419470965E-01 + 20 1.9000000000000E-01 6.0554646366524E-01 -2.6810317523093E-01 + 21 2.0000000000000E-01 6.2967838661081E-01 -2.6537788482759E-01 + 22 2.1000000000000E-01 6.5295264124573E-01 -2.6104151942980E-01 + 23 2.2000000000000E-01 6.7539533006527E-01 -2.5521511073309E-01 + 24 2.3000000000000E-01 6.9703827945138E-01 -2.4803595308074E-01 + 25 2.4000000000000E-01 7.1791846853852E-01 -2.3965582795676E-01 + 26 2.5000000000000E-01 7.3807739751719E-01 -2.3023904709099E-01 + 27 2.6000000000000E-01 7.5756040294976E-01 -2.1996033740344E-01 + 28 2.7000000000000E-01 7.7641592831979E-01 -2.0900259297162E-01 + 29 2.8000000000000E-01 7.9469475858622E-01 -1.9755452086665E-01 + 30 2.9000000000000E-01 8.1244922796210E-01 -1.8580820905300E-01 + 31 3.0000000000000E-01 8.2973241047828E-01 -1.7395664556500E-01 + 32 3.1000000000000E-01 8.4659730312097E-01 -1.6219121884875E-01 + 33 3.2000000000000E-01 8.6309601144629E-01 -1.5069922948127E-01 + 34 3.3000000000000E-01 8.7927894757233E-01 -1.3966144344630E-01 + 35 3.4000000000000E-01 8.9519405033009E-01 -1.2924971675562E-01 + 36 3.5000000000000E-01 9.1088603712034E-01 -1.1962472046137E-01 + 37 3.6000000000000E-01 9.2639569667547E-01 -1.1093379401607E-01 + 38 3.7000000000000E-01 9.4175923146853E-01 -1.0330895351282E-01 + 39 3.8000000000000E-01 9.5700765795045E-01 -9.6865079597865E-02 + 40 3.9000000000000E-01 9.7216627213696E-01 -9.1698307806427E-02 + 41 4.0000000000000E-01 9.8725418731707E-01 -8.7884641756803E-02 + 42 4.1000000000000E-01 1.0022839498227E+00 -8.5478807071773E-02 + 43 4.2000000000000E-01 1.0172612378945E+00 -8.4513361110012E-02 + 44 4.3000000000000E-01 1.0321846477124E+00 -8.4998070614668E-02 + 45 4.4000000000000E-01 1.0470455696396E+00 -8.6919566257464E-02 + 46 4.5000000000000E-01 1.0618281566726E+00 -9.0241279807683E-02 + 47 4.6000000000000E-01 1.0765093860039E+00 -9.4903666327211E-02 + 48 4.7000000000000E-01 1.0910592135035E+00 -1.0082471042064E-01 + 49 4.8000000000000E-01 1.1054408198228E+00 -1.0790071219541E-01 + 50 4.9000000000000E-01 1.1196109457348E+00 -1.1600734524805E-01 + 51 5.0000000000000E-01 1.1335203132541E+00 -1.2500097572933E-01 + 52 5.1000000000000E-01 1.1471141280495E+00 -1.3472022839180E-01 + 53 5.2000000000000E-01 1.1603326576761E+00 -1.4498778252372E-01 + 54 5.3000000000000E-01 1.1731118792328E+00 -1.5561237786090E-01 + 55 5.4000000000000E-01 1.1853841891925E+00 -1.6639100797510E-01 + 56 5.5000000000000E-01 1.1970791673827E+00 -1.7711127629499E-01 + 57 5.6000000000000E-01 1.2081243864103E+00 -1.8755388785372E-01 + 58 5.7000000000000E-01 1.2184462572378E+00 -1.9749524809769E-01 + 59 5.8000000000000E-01 1.2279709011430E+00 -2.0671013865926E-01 + 60 5.9000000000000E-01 1.2366250379216E+00 -2.1497443890806E-01 + 61 6.0000000000000E-01 1.2443368799445E+00 -2.2206786136581E-01 + 62 6.1000000000000E-01 1.2510370215488E+00 -2.2777666870860E-01 + 63 6.2000000000000E-01 1.2566593132295E+00 -2.3189634009414E-01 + 64 6.3000000000000E-01 1.2611417102151E+00 -2.3423415494107E-01 + 65 6.4000000000000E-01 1.2644270852388E+00 -2.3461166305067E-01 + 66 6.5000000000000E-01 1.2664639956759E+00 -2.3286701109020E-01 + 67 6.6000000000000E-01 1.2672073956818E+00 -2.2885709694290E-01 + 68 6.7000000000000E-01 1.2666192845497E+00 -2.2245952525276E-01 + 69 6.8000000000000E-01 1.2646692831888E+00 -2.1357433963802E-01 + 70 6.9000000000000E-01 1.2613351314078E+00 -2.0212550948891E-01 + 71 7.0000000000000E-01 1.2566030995589E+00 -1.8806215197808E-01 + 72 7.1000000000000E-01 1.2504683090507E+00 -1.7135947286556E-01 + 73 7.2000000000000E-01 1.2429349572528E+00 -1.5201941284132E-01 + 74 7.3000000000000E-01 1.2340164433976E+00 -1.3007098948302E-01 + 75 7.4000000000000E-01 1.2237353932026E+00 -1.0557032837508E-01 + 76 7.5000000000000E-01 1.2121235810926E+00 -7.8600380500836E-02 + 77 7.6000000000000E-01 1.1992217500764E+00 -4.9270326640719E-02 + 78 7.7000000000000E-01 1.1850793305124E+00 -1.7714673143061E-02 + 79 7.8000000000000E-01 1.1697540601690E+00 1.5907952956873E-02 + 80 7.9000000000000E-01 1.1533115091423E+00 5.1416297956352E-02 + 81 8.0000000000000E-01 1.1358245143075E+00 8.8608249701278E-02 + 82 8.1000000000000E-01 1.1173725290545E+00 1.2726286177798E-01 + 83 8.2000000000000E-01 1.0980408950690E+00 1.6714261236960E-01 + 84 8.3000000000000E-01 1.0779200438615E+00 2.0799587360054E-01 + 85 8.4000000000000E-01 1.0571046366028E+00 2.4955956458546E-01 + 86 8.5000000000000E-01 1.0356926515927E+00 2.9156195908248E-01 + 87 8.6000000000000E-01 1.0137844293481E+00 3.3372561665236E-01 + 88 8.7000000000000E-01 9.9148168585317E-01 3.7577040456971E-01 + 89 8.8000000000000E-01 9.6888650494746E-01 4.1741657644119E-01 + 90 8.9000000000000E-01 9.4610032114398E-01 4.5838787257470E-01 + 91 9.0000000000000E-01 9.2322290435369E-01 4.9841460662669E-01 + 92 9.1000000000000E-01 9.0035135805101E-01 5.3723670293993E-01 + 93 9.2000000000000E-01 8.7757914234098E-01 5.7460664927221E-01 + 94 9.3000000000000E-01 8.5499513318318E-01 6.1029233031438E-01 + 95 9.4000000000000E-01 8.3268272869381E-01 6.4407970848687E-01 + 96 9.5000000000000E-01 8.1071901298647E-01 6.7577531998998E-01 + 97 9.6000000000000E-01 7.8917398743026E-01 7.0520855593946E-01 + 98 9.7000000000000E-01 7.6810987850514E-01 7.3223370063460E-01 + 99 9.8000000000000E-01 7.4758053062851E-01 7.5673170155295E-01 + 100 9.9000000000000E-01 7.2763089141933E-01 7.7861164852057E-01 + 101 1.0000000000000E+00 7.0829659586915E-01 7.9781194263759E-01 + 102 1.0100000000000E+00 6.8960365481276E-01 8.1430113890993E-01 + 103 1.0200000000000E+00 6.7156825194538E-01 8.2807845011992E-01 + 104 1.0300000000000E+00 6.5419665243330E-01 8.3917390321319E-01 + 105 1.0400000000000E+00 6.3748522492215E-01 8.4764814335042E-01 + 106 1.0500000000000E+00 6.2142057747563E-01 8.5359188472836E-01 + 107 1.0600000000000E+00 6.0597980669092E-01 8.5712501127014E-01 + 108 1.0700000000000E+00 5.9113085795341E-01 8.5839533426778E-01 + 109 1.0800000000000E+00 5.7683299351925E-01 8.5757701800560E-01 + 110 1.0900000000000E+00 5.6303736387466E-01 8.5486868822718E-01 + 111 1.1000000000000E+00 5.4968767661875E-01 8.5049124202117E-01 + 112 1.1100000000000E+00 5.3672095597565E-01 8.4468538121737E-01 + 113 1.1200000000000E+00 5.2406838496781E-01 8.3770889468903E-01 + 114 1.1300000000000E+00 5.1165622129068E-01 8.2983371799916E-01 + 115 1.1400000000000E+00 4.9940677703338E-01 8.2134280157060E-01 + 116 1.1500000000000E+00 4.8723945159552E-01 8.1252682098032E-01 + 117 1.1600000000000E+00 4.7507180647258E-01 8.0368076503468E-01 + 118 1.1700000000000E+00 4.6282067002458E-01 7.9510043896164E-01 + 119 1.1800000000000E+00 4.5040325991548E-01 7.8707892132675E-01 + 120 1.1900000000000E+00 4.3773831061728E-01 7.7990301413321E-01 + 121 1.2000000000000E+00 4.2474719321828E-01 7.7384972598479E-01 + 122 1.2100000000000E+00 4.1135501476151E-01 7.6918282817009E-01 + 123 1.2200000000000E+00 3.9749168446856E-01 7.6614952306123E-01 + 124 1.2300000000000E+00 3.8309293447398E-01 7.6497726331723E-01 + 125 1.2400000000000E+00 3.6810128310524E-01 7.6587075904436E-01 + 126 1.2500000000000E+00 3.5246692929054E-01 7.6900920830089E-01 + 127 1.2600000000000E+00 3.3614856734948E-01 7.7454378418099E-01 + 128 1.2700000000000E+00 3.1911411222513E-01 7.8259540915326E-01 + 129 1.2800000000000E+00 3.0134132613083E-01 7.9325284442623E-01 + 130 1.2900000000000E+00 2.8281833860326E-01 8.0657111889308E-01 + 131 1.3000000000000E+00 2.6354405307618E-01 8.2257031866142E-01 + 132 1.3100000000000E+00 2.4352843428823E-01 8.4123475439780E-01 + 133 1.3200000000000E+00 2.2279267210696E-01 8.6251251972444E-01 + 134 1.3300000000000E+00 2.0136921868648E-01 8.8631544971141E-01 + 135 1.3400000000000E+00 1.7930169724588E-01 9.1251948421111E-01 + 136 1.3500000000000E+00 1.5664468215767E-01 9.4096543638736E-01 + 137 1.3600000000000E+00 1.3346335144636E-01 9.7146016237570E-01 + 138 1.3700000000000E+00 1.0983301421506E-01 1.0037781235791E+00 + 139 1.3800000000000E+00 8.5838516906744E-02 1.0376633287647E+00 + 140 1.3900000000000E+00 6.1573533670679E-02 1.0728316388731E+00 + 141 1.4000000000000E+00 3.7139747412047E-02 1.1089734133753E+00 + 142 1.4100000000000E+00 1.2645929358662E-02 1.1457564731050E+00 + 143 1.4200000000000E+00 -1.1793073854096E-02 1.1828293508639E+00 + 144 1.4300000000000E+00 -3.6057435495273E-02 1.2198247977350E+00 + 145 1.4400000000000E+00 -6.0023515381761E-02 1.2563635100004E+00 + 146 1.4500000000000E+00 -8.3565085925359E-02 1.2920580388944E+00 + 147 1.4600000000000E+00 -1.0655460490848E-01 1.3265168431204E+00 + 148 1.4700000000000E+00 -1.2886452170802E-01 1.3593484422031E+00 + 149 1.4800000000000E+00 -1.5036860321538E-01 1.3901656273089E+00 + 150 1.4900000000000E+00 -1.7094326537695E-01 1.4185896851977E+00 + 151 1.5000000000000E+00 -1.9046889610512E-01 1.4442545904611E+00 + 152 1.5100000000000E+00 -2.0883115528847E-01 1.4668111211797E+00 + 153 1.5200000000000E+00 -2.2592223776103E-01 1.4859308535818E+00 + 154 1.5300000000000E+00 -2.4164208537653E-01 1.5013099922237E+00 + 155 1.5400000000000E+00 -2.5589953476796E-01 1.5126729936112E+00 + 156 1.5500000000000E+00 -2.6861338795561E-01 1.5197759430451E+00 + 157 1.5600000000000E+00 -2.7971339368934E-01 1.5224096467753E+00 + 158 1.5700000000000E+00 -2.8914112826794E-01 1.5204024042646E+00 + 159 1.5800000000000E+00 -2.9685076556069E-01 1.5136224284766E+00 + 160 1.5900000000000E+00 -3.0280972705376E-01 1.5019798855676E+00 + 161 1.6000000000000E+00 -3.0699920394537E-01 1.4854285291544E+00 + 162 1.6100000000000E+00 -3.0941454460649E-01 1.4639669084080E+00 + 163 1.6200000000000E+00 -3.1006550209501E-01 1.4376391335369E+00 + 164 1.6300000000000E+00 -3.0897633784683E-01 1.4065351867456E+00 + 165 1.6400000000000E+00 -3.0618577914674E-01 1.3707907714046E+00 + 166 1.6500000000000E+00 -3.0174682950314E-01 1.3305866969482E+00 + 167 1.6600000000000E+00 -2.9572643257876E-01 1.2861478018175E+00 + 168 1.6700000000000E+00 -2.8820499186509E-01 1.2377414215853E+00 + 169 1.6800000000000E+00 -2.7927574980305E-01 1.1856754141546E+00 + 170 1.6900000000000E+00 -2.6904403153899E-01 1.1302957585822E+00 + 171 1.7000000000000E+00 -2.5762635993983E-01 1.0719837485787E+00 + 172 1.7100000000000E+00 -2.4514944986453E-01 1.0111528060387E+00 + 173 1.7200000000000E+00 -2.3174909098254E-01 9.4824494400473E-01 + 174 1.7300000000000E+00 -2.1756892963152E-01 8.8372691223362E-01 + 175 1.7400000000000E+00 -2.0275916130183E-01 8.1808606195443E-01 + 176 1.7500000000000E+00 -1.8747514631342E-01 7.5182596947144E-01 + 177 1.7600000000000E+00 -1.7187596209956E-01 6.8546186091191E-01 + 178 1.7700000000000E+00 -1.5612290622350E-01 6.1951588264229E-01 + 179 1.7800000000000E+00 -1.4037796482060E-01 5.5451226363910E-01 + 180 1.7900000000000E+00 -1.2480226157110E-01 4.9097241738319E-01 + 181 1.8000000000000E+00 -1.0955450051568E-01 4.2941002464911E-01 + 182 1.8100000000000E+00 -9.4789438773465E-02 3.7032621736759E-01 + 183 1.8200000000000E+00 -8.0656324284123E-02 3.1420462429227E-01 + 184 1.8300000000000E+00 -6.7297505837702E-02 2.6150705383035E-01 + 185 1.8400000000000E+00 -5.4849084202917E-02 2.1267590243222E-01 + 186 1.8500000000000E+00 -4.3437508052910E-02 1.6812240181028E-01 + 187 1.8600000000000E+00 -3.3174898028252E-02 1.2821091056832E-01 + 188 1.8700000000000E+00 -2.4161069616334E-02 9.3266495933668E-02 + 189 1.8800000000000E+00 -1.6482323691684E-02 6.3570970912343E-02 + 190 1.8900000000000E+00 -1.0210609454547E-02 3.9360255899480E-02 + 191 1.9000000000000E+00 -5.4048638966018E-03 2.0830072751187E-02 + 192 1.9100000000000E+00 -2.0858734062744E-03 8.0393670034514E-03 + 193 1.9200000000000E+00 -3.6980760350374E-04 1.4257547580075E-03 + 194 1.9300000000000E+00 4.8086080050191E-05 -1.8554054000548E-04 + 195 1.9400000000000E+00 -9.0394501798162E-06 3.4860632451168E-05 + 196 1.9500 0. -0. + 197 1.9600 0. -0. + 198 1.9700 0. -0. + 199 1.9800 0. 0. + 200 1.9900 0. 0. + 201 2.0000 0. 0. + 202 2.0100 0. 0. + 203 2.0200 0. 0. + 204 2.0300 0. 0. + 205 2.0400 0. 0. + 206 2.0500 0. 0. + 207 2.0600 0. 0. + 208 2.0700 0. 0. + 209 2.0800 0. 0. + 210 2.0900 0. 0. + 211 2.1000 0. 0. + 212 2.1100 0. 0. + 213 2.1200 0. 0. + 214 2.1300 0. 0. + 215 2.1400 0. 0. + 216 2.1500 0. 0. + 217 2.1600 0. 0. + 218 2.1700 0. 0. + 219 2.1800 0. 0. + 220 2.1900 0. 0. + 221 2.2000 0. 0. + 222 2.2100 0. 0. + 223 2.2200 0. 0. + 224 2.2300 0. 0. + 225 2.2400 0. 0. + 226 2.2500 0. 0. + 227 2.2600 0. 0. + 228 2.2700 0. 0. + 229 2.2800 0. 0. + 230 2.2900 0. 0. + 231 2.3000 0. 0. + 232 2.3100 0. 0. + 233 2.3200 0. 0. + 234 2.3300 0. 0. + 235 2.3400 0. 0. + 236 2.3500 0. 0. + 237 2.3600 0. 0. + 238 2.3700 0. 0. + 239 2.3800 0. 0. + 240 2.3900 0. 0. + 241 2.4000 0. 0. + 242 2.4100 0. 0. + 243 2.4200 0. 0. + 244 2.4300 0. 0. + 245 2.4400 0. 0. + 246 2.4500 0. 0. + 247 2.4600 0. 0. + 248 2.4700 0. 0. + 249 2.4800 0. 0. + 250 2.4900 0. 0. + 251 2.5000 0. 0. + 252 2.5100 0. 0. + 253 2.5200 0. 0. + 254 2.5300 0. 0. + 255 2.5400 0. 0. + 256 2.5500 0. 0. + 257 2.5600 0. 0. + 258 2.5700 0. 0. + 259 2.5800 0. 0. + 260 2.5900 0. 0. + 261 2.6000 0. 0. + 262 2.6100 0. 0. + 263 2.6200 0. 0. + 264 2.6300 0. 0. + 265 2.6400 0. 0. + 266 2.6500 0. 0. + 267 2.6600 0. 0. + 268 2.6700 0. 0. + 269 2.6800 0. 0. + 270 2.6900 0. 0. + 271 2.7000 0. 0. + 272 2.7100 0. 0. + 273 2.7200 0. 0. + 274 2.7300 0. 0. + 275 2.7400 0. 0. + 276 2.7500 0. 0. + 277 2.7600 0. 0. + 278 2.7700 0. 0. + 279 2.7800 0. 0. + 280 2.7900 0. 0. + 281 2.8000 0. 0. + 282 2.8100 0. 0. + 283 2.8200 0. 0. + 284 2.8300 0. 0. + 285 2.8400 0. 0. + 286 2.8500 0. 0. + 287 2.8600 0. 0. + 288 2.8700 0. 0. + 289 2.8800 0. 0. + 290 2.8900 0. 0. + 291 2.9000 0. 0. + 292 2.9100 0. 0. + 293 2.9200 0. 0. + 294 2.9300 0. 0. + 295 2.9400 0. 0. + 296 2.9500 0. 0. + 297 2.9600 0. 0. + 298 2.9700 0. 0. + 299 2.9800 0. 0. + 300 2.9900 0. 0. + 301 3.0000 0. 0. + 302 3.0100 0. 0. + 303 3.0200 0. 0. + 304 3.0300 0. 0. + 305 3.0400 0. 0. + 306 3.0500 0. 0. + 307 3.0600 0. 0. + 308 3.0700 0. 0. + 309 3.0800 0. 0. + 310 3.0900 0. 0. + 311 3.1000 0. 0. + 312 3.1100 0. 0. + 313 3.1200 0. 0. + 314 3.1300 0. 0. + 315 3.1400 0. 0. + 316 3.1500 0. 0. + 317 3.1600 0. 0. + 318 3.1700 0. 0. + 319 3.1800 0. 0. + 320 3.1900 0. 0. + 321 3.2000 0. 0. + 322 3.2100 0. 0. + 323 3.2200 0. 0. + 324 3.2300 0. 0. + 325 3.2400 0. 0. + 326 3.2500 0. 0. + 327 3.2600 0. 0. + 328 3.2700 0. 0. + 329 3.2800 0. 0. + 330 3.2900 0. 0. + 331 3.3000 0. 0. + 332 3.3100 0. 0. + 333 3.3200 0. 0. + 334 3.3300 0. 0. + 335 3.3400 0. 0. + 336 3.3500 0. 0. + 337 3.3600 0. 0. + 338 3.3700 0. 0. + 339 3.3800 0. 0. + 340 3.3900 0. 0. + 341 3.4000 0. 0. + 342 3.4100 0. 0. + 343 3.4200 0. 0. + 344 3.4300 0. 0. + 345 3.4400 0. 0. + 346 3.4500 0. 0. + 347 3.4600 0. 0. + 348 3.4700 0. 0. + 349 3.4800 0. 0. + 350 3.4900 0. 0. + 351 3.5000 0. 0. + 352 3.5100 0. 0. + 353 3.5200 0. 0. + 354 3.5300 0. 0. + 355 3.5400 0. 0. + 356 3.5500 0. 0. + 357 3.5600 0. 0. + 358 3.5700 0. 0. + 359 3.5800 0. 0. + 360 3.5900 0. 0. + 361 3.6000 0. 0. + 362 3.6100 0. 0. + 363 3.6200 0. 0. + 364 3.6300 0. 0. + 365 3.6400 0. 0. + 366 3.6500 0. 0. + 367 3.6600 0. 0. + 368 3.6700 0. 0. + 369 3.6800 0. 0. + 370 3.6900 0. 0. + 371 3.7000 0. 0. + 372 3.7100 0. 0. + 373 3.7200 0. 0. + 374 3.7300 0. 0. + 375 3.7400 0. 0. + 376 3.7500 0. 0. + 377 3.7600 0. 0. + 378 3.7700 0. 0. + 379 3.7800 0. 0. + 380 3.7900 0. 0. + 381 3.8000 0. 0. + 382 3.8100 0. 0. + 383 3.8200 0. 0. + 384 3.8300 0. 0. + 385 3.8400 0. 0. + 386 3.8500 0. 0. + 387 3.8600 0. 0. + 388 3.8700 0. 0. + 389 3.8800 0. 0. + 390 3.8900 0. 0. + 391 3.9000 0. 0. + 392 3.9100 0. 0. + 393 3.9200 0. 0. + 394 3.9300 0. 0. + 395 3.9400 0. 0. + 396 3.9500 0. 0. + 397 3.9600 0. 0. + 398 3.9700 0. 0. + 399 3.9800 0. 0. + 400 3.9900 0. 0. + 401 4.0000 0. 0. + 402 4.0100 0. 0. + 403 4.0200 0. 0. + 404 4.0300 0. 0. + 405 4.0400 0. 0. + 406 4.0500 0. 0. + 407 4.0600 0. 0. + 408 4.0700 0. 0. + 409 4.0800 0. 0. + 410 4.0900 0. 0. + 411 4.1000 0. 0. + 412 4.1100 0. 0. + 413 4.1200 0. 0. + 414 4.1300 0. 0. + 415 4.1400 0. 0. + 416 4.1500 0. 0. + 417 4.1600 0. 0. + 418 4.1700 0. 0. + 419 4.1800 0. 0. + 420 4.1900 0. 0. + 421 4.2000 0. 0. + 422 4.2100 0. 0. + 423 4.2200 0. 0. + 424 4.2300 0. 0. + 425 4.2400 0. 0. + 426 4.2500 0. 0. + 427 4.2600 0. 0. + 428 4.2700 0. 0. + 429 4.2800 0. 0. + 430 4.2900 0. 0. + 431 4.3000 0. 0. + 432 4.3100 0. 0. + 433 4.3200 0. 0. + 434 4.3300 0. 0. + 435 4.3400 0. 0. + 436 4.3500 0. 0. + 437 4.3600 0. 0. + 438 4.3700 0. 0. + 439 4.3800 0. 0. + 440 4.3900 0. 0. + 441 4.4000 0. 0. + 442 4.4100 0. 0. + 443 4.4200 0. 0. + 444 4.4300 0. 0. + 445 4.4400 0. 0. + 446 4.4500 0. 0. + 447 4.4600 0. 0. + 448 4.4700 0. 0. + 449 4.4800 0. 0. + 450 4.4900 0. 0. + 451 4.5000 0. 0. + 452 4.5100 0. 0. + 453 4.5200 0. 0. + 454 4.5300 0. 0. + 455 4.5400 0. 0. + 456 4.5500 0. 0. + 457 4.5600 0. 0. + 458 4.5700 0. 0. + 459 4.5800 0. 0. + 460 4.5900 0. 0. + 461 4.6000 0. 0. + 462 4.6100 0. 0. + 463 4.6200 0. 0. + 464 4.6300 0. 0. + 465 4.6400 0. 0. + 466 4.6500 0. 0. + 467 4.6600 0. 0. + 468 4.6700 0. 0. + 469 4.6800 0. 0. + 470 4.6900 0. 0. + 471 4.7000 0. 0. + 472 4.7100 0. 0. + 473 4.7200 0. 0. + 474 4.7300 0. 0. + 475 4.7400 0. 0. + 476 4.7500 0. 0. + 477 4.7600 0. 0. + 478 4.7700 0. 0. + 479 4.7800 0. 0. + 480 4.7900 0. 0. + 481 4.8000 0. 0. + 482 4.8100 0. 0. + 483 4.8200 0. 0. + 484 4.8300 0. 0. + 485 4.8400 0. 0. + 486 4.8500 0. 0. + 487 4.8600 0. 0. + 488 4.8700 0. 0. + 489 4.8800 0. 0. + 490 4.8900 0. 0. + 491 4.9000 0. 0. + 492 4.9100 0. 0. + 493 4.9200 0. 0. + 494 4.9300 0. 0. + 495 4.9400 0. 0. + 496 4.9500 0. 0. + 497 4.9600 0. 0. + 498 4.9700 0. 0. + 499 4.9800 0. 0. + 500 4.9900 0. 0. + 501 5.0000 0. 0. + 502 5.0100 0. 0. + 503 5.0200 0. 0. + 504 5.0300 0. 0. + 505 5.0400 0. 0. + 506 5.0500 0. 0. + 507 5.0600 0. 0. + 508 5.0700 0. 0. + 509 5.0800 0. 0. + 510 5.0900 0. 0. + 511 5.1000 0. 0. + 512 5.1100 0. 0. + 513 5.1200 0. 0. + 514 5.1300 0. 0. + 515 5.1400 0. 0. + 516 5.1500 0. 0. + 517 5.1600 0. 0. + 518 5.1700 0. 0. + 519 5.1800 0. 0. + 520 5.1900 0. 0. + 521 5.2000 0. 0. + 522 5.2100 0. 0. + 523 5.2200 0. 0. + 524 5.2300 0. 0. + 525 5.2400 0. 0. + 526 5.2500 0. 0. + 527 5.2600 0. 0. + 528 5.2700 0. 0. + 529 5.2800 0. 0. + 530 5.2900 0. 0. + 531 5.3000 0. 0. + 532 5.3100 0. 0. + 533 5.3200 0. 0. + 534 5.3300 0. 0. + 535 5.3400 0. 0. + 536 5.3500 0. 0. + 537 5.3600 0. 0. + 538 5.3700 0. 0. + 539 5.3800 0. 0. + 540 5.3900 0. 0. + 541 5.4000 0. 0. + 542 5.4100 0. 0. + 543 5.4200 0. 0. + 544 5.4300 0. 0. + 545 5.4400 0. 0. + 546 5.4500 0. 0. + 547 5.4600 0. 0. + 548 5.4700 0. 0. + 549 5.4800 0. 0. + 550 5.4900 0. 0. + 551 5.5000 0. 0. + 552 5.5100 0. 0. + 553 5.5200 0. 0. + 554 5.5300 0. 0. + 555 5.5400 0. 0. + 556 5.5500 0. 0. + 557 5.5600 0. 0. + 558 5.5700 0. 0. + 559 5.5800 0. 0. + 560 5.5900 0. 0. + 561 5.6000 0. 0. + 562 5.6100 0. 0. + 563 5.6200 0. 0. + 564 5.6300 0. 0. + 565 5.6400 0. 0. + 566 5.6500 0. 0. + 567 5.6600 0. 0. + 568 5.6700 0. 0. + 569 5.6800 0. 0. + 570 5.6900 0. 0. + 571 5.7000 0. 0. + 572 5.7100 0. 0. + 573 5.7200 0. 0. + 574 5.7300 0. 0. + 575 5.7400 0. 0. + 576 5.7500 0. 0. + 577 5.7600 0. 0. + 578 5.7700 0. 0. + 579 5.7800 0. 0. + 580 5.7900 0. 0. + 581 5.8000 0. 0. + 582 5.8100 0. 0. + 583 5.8200 0. 0. + 584 5.8300 0. 0. + 585 5.8400 0. 0. + 586 5.8500 0. 0. + 587 5.8600 0. 0. + 588 5.8700 0. 0. + 589 5.8800 0. 0. + 590 5.8900 0. 0. + 591 5.9000 0. 0. + 592 5.9100 0. 0. + 593 5.9200 0. 0. + 594 5.9300 0. 0. + 595 5.9400 0. 0. + 596 5.9500 0. 0. + 597 5.9600 0. 0. + 598 5.9700 0. 0. + 599 5.9800 0. 0. + 600 5.9900 0. 0. + 1 2.0252822697396E+00 3.7854215469311E-01 + 1 0.0000000000000E+00 3.5192408882889E-09 -2.8668541776633E-09 + 2 1.0000000000000E-02 2.5161059672502E-04 -4.6742789304119E-04 + 3 2.0000000000000E-02 9.9865782344347E-04 -1.8622047231846E-03 + 4 3.0000000000000E-02 2.2179236096426E-03 -4.1619227322192E-03 + 5 4.0000000000000E-02 3.8711612651851E-03 -7.3296100120759E-03 + 6 5.0000000000000E-02 5.9057637460695E-03 -1.1314286436412E-02 + 7 6.0000000000000E-02 8.2556855727425E-03 -1.6051730840245E-02 + 8 7.0000000000000E-02 1.0842604971830E-02 -2.1465448506370E-02 + 9 8.0000000000000E-02 1.3577309292921E-02 -2.7467825150430E-02 + 10 9.0000000000000E-02 1.6361283465063E-02 -3.3961450919219E-02 + 11 1.0000000000000E-01 1.9088478248363E-02 -4.0840595466017E-02 + 12 1.1000000000000E-01 2.1647232345852E-02 -4.7992812976321E-02 + 13 1.2000000000000E-01 2.3922320107120E-02 -5.5300654117640E-02 + 14 1.3000000000000E-01 2.5797094610452E-02 -6.2643460304570E-02 + 15 1.4000000000000E-01 2.7155694381738E-02 -6.9899214427270E-02 + 16 1.5000000000000E-01 2.7885280918135E-02 -7.6946421305477E-02 + 17 1.6000000000000E-01 2.7878273547995E-02 -8.3665990614220E-02 + 18 1.7000000000000E-01 2.7034547986082E-02 -8.9943094889061E-02 + 19 1.8000000000000E-01 2.5263565237922E-02 -9.5668975461157E-02 + 20 1.9000000000000E-01 2.2486398266713E-02 -1.0074266979300E-01 + 21 2.0000000000000E-01 1.8637625051628E-02 -1.0507263467707E-01 + 22 2.1000000000000E-01 1.3667058322520E-02 -1.0857824110936E-01 + 23 2.2000000000000E-01 7.5412843318327E-03 -1.1119111834026E-01 + 24 2.3000000000000E-01 2.4498549343067E-04 -1.1285632661494E-01 + 25 2.4000000000000E-01 -8.2179754522273E-03 -1.1353334041716E-01 + 26 2.5000000000000E-01 -1.7823728933435E-02 -1.1319682659510E-01 + 27 2.6000000000000E-01 -2.8527845453814E-02 -1.1183720453966E-01 + 28 2.7000000000000E-01 -4.0265067987568E-02 -1.0946097856956E-01 + 29 2.8000000000000E-01 -5.2949338079220E-02 -1.0609083581147E-01 + 30 2.9000000000000E-01 -6.6474119864881E-02 -1.0176550610738E-01 + 31 3.0000000000000E-01 -8.0713022149761E-02 -9.6539383789708E-02 + 32 3.1000000000000E-01 -9.5520714565304E-02 -9.0481914494603E-02 + 33 3.2000000000000E-01 -1.1073412974428E-01 -8.3676753488510E-02 + 34 3.3000000000000E-01 -1.2617393944864E-01 -7.6220705218914E-02 + 35 3.4000000000000E-01 -1.4164628871717E-01 -6.8222456921831E-02 + 36 3.5000000000000E-01 -1.5694476842033E-01 -5.9801122083963E-02 + 37 3.6000000000000E-01 -1.7185260316943E-01 -5.1084612325116E-02 + 38 3.7000000000000E-01 -1.8614502837245E-01 -4.2207858798197E-02 + 39 3.8000000000000E-01 -1.9959182740464E-01 -3.3310906464175E-02 + 40 3.9000000000000E-01 -2.1195999740719E-01 -2.4536906556018E-02 + 41 4.0000000000000E-01 -2.2301651017702E-01 -1.6030034170428E-02 + 42 4.1000000000000E-01 -2.3253113299460E-01 -7.9333591956754E-03 + 43 4.2000000000000E-01 -2.4027927307890E-01 -3.8669967844523E-04 + 44 4.3000000000000E-01 -2.4604480867715E-01 6.4755127614856E-03 + 45 4.4000000000000E-01 -2.4962286960361E-01 1.2526325752306E-02 + 46 4.5000000000000E-01 -2.5082253034214E-01 1.7648287804730E-02 + 47 4.6000000000000E-01 -2.4946937962016E-01 2.1735370032625E-02 + 48 4.7000000000000E-01 -2.4540793163989E-01 2.4694760320779E-02 + 49 4.8000000000000E-01 -2.3850384590186E-01 2.6448503771036E-02 + 50 4.9000000000000E-01 -2.2864592475575E-01 2.6934965092674E-02 + 51 5.0000000000000E-01 -2.1574786043820E-01 2.6110090779802E-02 + 52 5.1000000000000E-01 -1.9974970637430E-01 2.3948451411019E-02 + 53 5.2000000000000E-01 -1.8061905089160E-01 2.0444047183362E-02 + 54 5.3000000000000E-01 -1.5835187518027E-01 1.5610862818542E-02 + 55 5.4000000000000E-01 -1.3297308128446E-01 9.4831612162033E-03 + 56 5.5000000000000E-01 -1.0453668007707E-01 2.1155086344941E-03 + 57 5.6000000000000E-01 -7.3125633499344E-02 -6.4174722910978E-03 + 58 5.7000000000000E-01 -3.8851349783511E-02 -1.6021621770399E-02 + 59 5.8000000000000E-01 -1.8528348614068E-03 -2.6584030761473E-02 + 60 5.9000000000000E-01 3.7704492361853E-02 -3.7974090368325E-02 + 61 6.0000000000000E-01 7.9630308782664E-02 -5.0044791988226E-02 + 62 6.1000000000000E-01 1.2371120355456E-01 -6.2634264016313E-02 + 63 6.2000000000000E-01 1.6971278175900E-01 -7.5567527626511E-02 + 64 6.3000000000000E-01 2.1738203096579E-01 -8.8658451062811E-02 + 65 6.4000000000000E-01 2.6644992278769E-01 -1.0171187903543E-01 + 66 6.5000000000000E-01 3.1663421830214E-01 -1.1452591126194E-01 + 67 6.6000000000000E-01 3.6764244336473E-01 -1.2689430195984E-01 + 68 6.7000000000000E-01 4.1917499741257E-01 -1.3860895021608E-01 + 69 6.8000000000000E-01 4.7092835738675E-01 -1.4946244965819E-01 + 70 6.9000000000000E-01 5.2259833691915E-01 -1.5925066475370E-01 + 71 7.0000000000000E-01 5.7388335995299E-01 -1.6777530038706E-01 + 72 7.1000000000000E-01 6.2448770751468E-01 -1.7484643111791E-01 + 73 7.2000000000000E-01 6.7412469643592E-01 -1.8028495671897E-01 + 74 7.3000000000000E-01 7.2251974944185E-01 -1.8392495122600E-01 + 75 7.4000000000000E-01 7.6941331716943E-01 -1.8561587380156E-01 + 76 7.5000000000000E-01 8.1456361434796E-01 -1.8522461120910E-01 + 77 7.6000000000000E-01 8.5774913454328E-01 -1.8263732359661E-01 + 78 7.7000000000000E-01 8.9877091051284E-01 -1.7776106757937E-01 + 79 7.8000000000000E-01 9.3745449031090E-01 -1.7052517326207E-01 + 80 7.9000000000000E-01 9.7365160278241E-01 -1.6088235481979E-01 + 81 8.0000000000000E-01 1.0072414899502E+00 -1.4880953752987E-01 + 82 8.1000000000000E-01 1.0381318879833E+00 -1.3430838767091E-01 + 83 8.2000000000000E-01 1.0662596428847E+00 -1.1740553543922E-01 + 84 8.3000000000000E-01 1.0915909516950E+00 -9.8152484928225E-02 + 85 8.4000000000000E-01 1.1141212248228E+00 -7.6625209225166E-02 + 86 8.5000000000000E-01 1.1338745700094E+00 -5.2923432749532E-02 + 87 8.6000000000000E-01 1.1509029033702E+00 -2.7169607037882E-02 + 88 8.7000000000000E-01 1.1652846978415E+00 4.9240978352701E-04 + 89 8.8000000000000E-01 1.1771233841593E+00 2.9898955655427E-02 + 90 8.9000000000000E-01 1.1865454241252E+00 6.0868431394778E-02 + 91 9.0000000000000E-01 1.1936980803236E+00 9.3203410083351E-02 + 92 9.1000000000000E-01 1.1987469105784E+00 1.2669296411172E-01 + 93 9.2000000000000E-01 1.2018730192313E+00 1.6111518189483E-01 + 94 9.3000000000000E-01 1.2032701007194E+00 1.9623984354821E-01 + 95 9.4000000000000E-01 1.2031413139028E+00 2.3183122245750E-01 + 96 9.5000000000000E-01 1.2016960280798E+00 2.6765097772194E-01 + 97 9.6000000000000E-01 1.1991464836076E+00 3.0346110093278E-01 + 98 9.7000000000000E-01 1.1957044114868E+00 3.3902687968433E-01 + 99 9.8000000000000E-01 1.1915776571416E+00 3.7411983962539E-01 + 100 9.9000000000000E-01 1.1869668539259E+00 4.0852062675395E-01 + 101 1.0000000000000E+00 1.1820621915934E+00 4.4202179204497E-01 + 102 1.0100000000000E+00 1.1770403240965E+00 4.7443044137597E-01 + 103 1.0200000000000E+00 1.1720614596156E+00 5.0557071507614E-01 + 104 1.0300000000000E+00 1.1672666736999E+00 5.3528606325410E-01 + 105 1.0400000000000E+00 1.1627754838283E+00 5.6344128533888E-01 + 106 1.0500000000000E+00 1.1586837206161E+00 5.8992430497694E-01 + 107 1.0600000000000E+00 1.1550617273218E+00 6.1464765452994E-01 + 108 1.0700000000000E+00 1.1519529153104E+00 6.3754964687542E-01 + 109 1.0800000000000E+00 1.1493726987224E+00 6.5859521599882E-01 + 110 1.0900000000000E+00 1.1473078268723E+00 6.7777641191021E-01 + 111 1.1000000000000E+00 1.1457161278768E+00 6.9511253970310E-01 + 112 1.1100000000000E+00 1.1445266717827E+00 7.1064993701819E-01 + 113 1.1200000000000E+00 1.1436403560726E+00 7.2446138874244E-01 + 114 1.1300000000000E+00 1.1429309109495E+00 7.3664518240423E-01 + 115 1.1400000000000E+00 1.1422463163121E+00 7.4732381235056E-01 + 116 1.1500000000000E+00 1.1414106168820E+00 7.5664234537420E-01 + 117 1.1600000000000E+00 1.1402261166304E+00 7.6476646491303E-01 + 118 1.1700000000000E+00 1.1384759285133E+00 7.7188021523975E-01 + 119 1.1800000000000E+00 1.1359268506497E+00 7.7818347112162E-01 + 120 1.1900000000000E+00 1.1323325355253E+00 7.8388916221289E-01 + 121 1.2000000000000E+00 1.1274369146150E+00 7.8922028490413E-01 + 122 1.2100000000000E+00 1.1209778370947E+00 7.9440673742095E-01 + 123 1.2200000000000E+00 1.1126908780392E+00 7.9968201663914E-01 + 124 1.2300000000000E+00 1.1023132687962E+00 8.0527981727843E-01 + 125 1.2400000000000E+00 1.0895879000655E+00 8.1143057586462E-01 + 126 1.2500000000000E+00 1.0742673466654E+00 8.1835800305473E-01 + 127 1.2600000000000E+00 1.0561178620466E+00 8.2627564859578E-01 + 128 1.2700000000000E+00 1.0349232903340E+00 8.3538354331968E-01 + 129 1.2800000000000E+00 1.0104888440525E+00 8.4586496215210E-01 + 130 1.2900000000000E+00 9.8264469671770E-01 8.5788335114711E-01 + 131 1.3000000000000E+00 9.5124934115110E-01 8.7157946003532E-01 + 132 1.3100000000000E+00 9.1619266668700E-01 8.8706871972600E-01 + 133 1.3200000000000E+00 8.7739871134190E-01 9.0443890165578E-01 + 134 1.3300000000000E+00 8.3482804852123E-01 9.2374809282378E-01 + 135 1.3400000000000E+00 7.8847977186185E-01 9.4502301686964E-01 + 136 1.3500000000000E+00 7.3839304633482E-01 9.6825772764703E-01 + 137 1.3600000000000E+00 6.8464819868518E-01 9.9341269748984E-01 + 138 1.3700000000000E+00 6.2736732565523E-01 1.0204143177659E+00 + 139 1.3800000000000E+00 5.6671440408884E-01 1.0491548244817E+00 + 140 1.3900000000000E+00 5.0289489295456E-01 1.0794926566356E+00 + 141 1.4000000000000E+00 4.3615482340259E-01 1.1112532498379E+00 + 142 1.4100000000000E+00 3.6677937922619E-01 1.1442302624066E+00 + 143 1.4200000000000E+00 2.9509097631907E-01 1.1781872258599E+00 + 144 1.4300000000000E+00 2.2144685593879E-01 1.2128596064668E+00 + 145 1.4400000000000E+00 1.4623621268450E-01 1.2479572593542E+00 + 146 1.4500000000000E+00 6.9876883965658E-02 1.2831672517157E+00 + 147 1.4600000000000E+00 -7.1883665937190E-03 1.3181570268917E+00 + 148 1.4700000000000E+00 -8.4495934109491E-02 1.3525778766616E+00 + 149 1.4800000000000E+00 -1.6156578314722E-01 1.3860686849806E+00 + 150 1.4900000000000E+00 -2.3790613716809E-01 1.4182599026983E+00 + 151 1.5000000000000E+00 -3.1301839579664E-01 1.4487777095409E+00 + 152 1.5100000000000E+00 -3.8640222568218E-01 1.4772483168947E+00 + 153 1.5200000000000E+00 -4.5756076802719E-01 1.5033023626933E+00 + 154 1.5300000000000E+00 -5.2600590381452E-01 1.5265793480492E+00 + 155 1.5400000000000E+00 -5.9126351641844E-01 1.5467320641935E+00 + 156 1.5500000000000E+00 -6.5287869063882E-01 1.5634309578062E+00 + 157 1.5600000000000E+00 -7.1042078727687E-01 1.5763683829572E+00 + 158 1.5700000000000E+00 -7.6348833317442E-01 1.5852626886273E+00 + 159 1.5800000000000E+00 -8.1171366816437E-01 1.5898620921410E+00 + 160 1.5900000000000E+00 -8.5476729261153E-01 1.5899482907999E+00 + 161 1.6000000000000E+00 -8.9236186214186E-01 1.5853397665502E+00 + 162 1.6100000000000E+00 -9.2425577973096E-01 1.5758947416050E+00 + 163 1.6200000000000E+00 -9.5025633951191E-01 1.5615137465584E+00 + 164 1.6300000000000E+00 -9.7022238142921E-01 1.5421417666258E+00 + 165 1.6400000000000E+00 -9.8406642112848E-01 1.5177699361599E+00 + 166 1.6500000000000E+00 -9.9175622522692E-01 1.4884367565244E+00 + 167 1.6600000000000E+00 -9.9331580822361E-01 1.4542288176325E+00 + 168 1.6700000000000E+00 -9.8882583376341E-01 1.4152810089759E+00 + 169 1.6800000000000E+00 -9.7842340966356E-01 1.3717762116816E+00 + 170 1.6900000000000E+00 -9.6230127297789E-01 1.3239444689856E+00 + 171 1.7000000000000E+00 -9.4070636832662E-01 1.2720616384397E+00 + 172 1.7100000000000E+00 -9.1393782967989E-01 1.2164475350868E+00 + 173 1.7200000000000E+00 -8.8234438266779E-01 1.1574635807000E+00 + 174 1.7300000000000E+00 -8.4632119121563E-01 1.0955099798940E+00 + 175 1.7400000000000E+00 -8.0630617879186E-01 1.0310224494310E+00 + 176 1.7500000000000E+00 -7.6277586073492E-01 9.6446853228353E-01 + 177 1.7600000000000E+00 -7.1624072989748E-01 8.9634353291696E-01 + 178 1.7700000000000E+00 -6.6724024318180E-01 8.2716611476997E-01 + 179 1.7800000000000E+00 -6.1633746133891E-01 7.5747360497771E-01 + 180 1.7900000000000E+00 -5.6411339861788E-01 6.8781705494319E-01 + 181 1.8000000000000E+00 -5.1116114245251E-01 6.1875610847059E-01 + 182 1.8100000000000E+00 -4.5807980624056E-01 5.5085373138829E-01 + 183 1.8200000000000E+00 -4.0546837678240E-01 4.8467085128566E-01 + 184 1.8300000000000E+00 -3.5391955582456E-01 4.2076102485343E-01 + 185 1.8400000000000E+00 -3.0401353002782E-01 3.5966487612878E-01 + 186 1.8500000000000E+00 -2.5631187752900E-01 3.0190461594386E-01 + 187 1.8600000000000E+00 -2.1135381630777E-01 2.4798167459996E-01 + 188 1.8700000000000E+00 -1.6965049781578E-01 1.9837131518899E-01 + 189 1.8800000000000E+00 -1.3167245017664E-01 1.5350792134018E-01 + 190 1.8900000000000E+00 -9.7849074849526E-02 1.1378786022816E-01 + 191 1.9000000000000E+00 -6.8564234590286E-02 7.9565667633433E-02 + 192 1.9100000000000E+00 -4.4152243907078E-02 5.1150583225683E-02 + 193 1.9200000000000E+00 -2.4902826628267E-02 2.8813302764518E-02 + 194 1.9300000000000E+00 -1.0976118325706E-02 1.2688635723805E-02 + 195 1.9400000000000E+00 -2.7485814407191E-03 3.1758001975503E-03 + 196 1.9500000000000E+00 2.6288052426677E-05 -3.0443901718058E-05 + 197 1.9600000000000E+00 4.8351689568342E-05 -5.5848044296363E-05 + 198 1.9700 -0. 0. + 199 1.9800 0. -0. + 200 1.9900 0. -0. + 201 2.0000 0. 0. + 202 2.0100 0. 0. + 203 2.0200 0. 0. + 204 2.0300 0. 0. + 205 2.0400 0. 0. + 206 2.0500 0. 0. + 207 2.0600 0. 0. + 208 2.0700 0. 0. + 209 2.0800 0. 0. + 210 2.0900 0. 0. + 211 2.1000 0. 0. + 212 2.1100 0. 0. + 213 2.1200 0. 0. + 214 2.1300 0. 0. + 215 2.1400 0. 0. + 216 2.1500 0. 0. + 217 2.1600 0. 0. + 218 2.1700 0. 0. + 219 2.1800 0. 0. + 220 2.1900 0. 0. + 221 2.2000 0. 0. + 222 2.2100 0. 0. + 223 2.2200 0. 0. + 224 2.2300 0. 0. + 225 2.2400 0. 0. + 226 2.2500 0. 0. + 227 2.2600 0. 0. + 228 2.2700 0. 0. + 229 2.2800 0. 0. + 230 2.2900 0. 0. + 231 2.3000 0. 0. + 232 2.3100 0. 0. + 233 2.3200 0. 0. + 234 2.3300 0. 0. + 235 2.3400 0. 0. + 236 2.3500 0. 0. + 237 2.3600 0. 0. + 238 2.3700 0. 0. + 239 2.3800 0. 0. + 240 2.3900 0. 0. + 241 2.4000 0. 0. + 242 2.4100 0. 0. + 243 2.4200 0. 0. + 244 2.4300 0. 0. + 245 2.4400 0. 0. + 246 2.4500 0. 0. + 247 2.4600 0. 0. + 248 2.4700 0. 0. + 249 2.4800 0. 0. + 250 2.4900 0. 0. + 251 2.5000 0. 0. + 252 2.5100 0. 0. + 253 2.5200 0. 0. + 254 2.5300 0. 0. + 255 2.5400 0. 0. + 256 2.5500 0. 0. + 257 2.5600 0. 0. + 258 2.5700 0. 0. + 259 2.5800 0. 0. + 260 2.5900 0. 0. + 261 2.6000 0. 0. + 262 2.6100 0. 0. + 263 2.6200 0. 0. + 264 2.6300 0. 0. + 265 2.6400 0. 0. + 266 2.6500 0. 0. + 267 2.6600 0. 0. + 268 2.6700 0. 0. + 269 2.6800 0. 0. + 270 2.6900 0. 0. + 271 2.7000 0. 0. + 272 2.7100 0. 0. + 273 2.7200 0. 0. + 274 2.7300 0. 0. + 275 2.7400 0. 0. + 276 2.7500 0. 0. + 277 2.7600 0. 0. + 278 2.7700 0. 0. + 279 2.7800 0. 0. + 280 2.7900 0. 0. + 281 2.8000 0. 0. + 282 2.8100 0. 0. + 283 2.8200 0. 0. + 284 2.8300 0. 0. + 285 2.8400 0. 0. + 286 2.8500 0. 0. + 287 2.8600 0. 0. + 288 2.8700 0. 0. + 289 2.8800 0. 0. + 290 2.8900 0. 0. + 291 2.9000 0. 0. + 292 2.9100 0. 0. + 293 2.9200 0. 0. + 294 2.9300 0. 0. + 295 2.9400 0. 0. + 296 2.9500 0. 0. + 297 2.9600 0. 0. + 298 2.9700 0. 0. + 299 2.9800 0. 0. + 300 2.9900 0. 0. + 301 3.0000 0. 0. + 302 3.0100 0. 0. + 303 3.0200 0. 0. + 304 3.0300 0. 0. + 305 3.0400 0. 0. + 306 3.0500 0. 0. + 307 3.0600 0. 0. + 308 3.0700 0. 0. + 309 3.0800 0. 0. + 310 3.0900 0. 0. + 311 3.1000 0. 0. + 312 3.1100 0. 0. + 313 3.1200 0. 0. + 314 3.1300 0. 0. + 315 3.1400 0. 0. + 316 3.1500 0. 0. + 317 3.1600 0. 0. + 318 3.1700 0. 0. + 319 3.1800 0. 0. + 320 3.1900 0. 0. + 321 3.2000 0. 0. + 322 3.2100 0. 0. + 323 3.2200 0. 0. + 324 3.2300 0. 0. + 325 3.2400 0. 0. + 326 3.2500 0. 0. + 327 3.2600 0. 0. + 328 3.2700 0. 0. + 329 3.2800 0. 0. + 330 3.2900 0. 0. + 331 3.3000 0. 0. + 332 3.3100 0. 0. + 333 3.3200 0. 0. + 334 3.3300 0. 0. + 335 3.3400 0. 0. + 336 3.3500 0. 0. + 337 3.3600 0. 0. + 338 3.3700 0. 0. + 339 3.3800 0. 0. + 340 3.3900 0. 0. + 341 3.4000 0. 0. + 342 3.4100 0. 0. + 343 3.4200 0. 0. + 344 3.4300 0. 0. + 345 3.4400 0. 0. + 346 3.4500 0. 0. + 347 3.4600 0. 0. + 348 3.4700 0. 0. + 349 3.4800 0. 0. + 350 3.4900 0. 0. + 351 3.5000 0. 0. + 352 3.5100 0. 0. + 353 3.5200 0. 0. + 354 3.5300 0. 0. + 355 3.5400 0. 0. + 356 3.5500 0. 0. + 357 3.5600 0. 0. + 358 3.5700 0. 0. + 359 3.5800 0. 0. + 360 3.5900 0. 0. + 361 3.6000 0. 0. + 362 3.6100 0. 0. + 363 3.6200 0. 0. + 364 3.6300 0. 0. + 365 3.6400 0. 0. + 366 3.6500 0. 0. + 367 3.6600 0. 0. + 368 3.6700 0. 0. + 369 3.6800 0. 0. + 370 3.6900 0. 0. + 371 3.7000 0. 0. + 372 3.7100 0. 0. + 373 3.7200 0. 0. + 374 3.7300 0. 0. + 375 3.7400 0. 0. + 376 3.7500 0. 0. + 377 3.7600 0. 0. + 378 3.7700 0. 0. + 379 3.7800 0. 0. + 380 3.7900 0. 0. + 381 3.8000 0. 0. + 382 3.8100 0. 0. + 383 3.8200 0. 0. + 384 3.8300 0. 0. + 385 3.8400 0. 0. + 386 3.8500 0. 0. + 387 3.8600 0. 0. + 388 3.8700 0. 0. + 389 3.8800 0. 0. + 390 3.8900 0. 0. + 391 3.9000 0. 0. + 392 3.9100 0. 0. + 393 3.9200 0. 0. + 394 3.9300 0. 0. + 395 3.9400 0. 0. + 396 3.9500 0. 0. + 397 3.9600 0. 0. + 398 3.9700 0. 0. + 399 3.9800 0. 0. + 400 3.9900 0. 0. + 401 4.0000 0. 0. + 402 4.0100 0. 0. + 403 4.0200 0. 0. + 404 4.0300 0. 0. + 405 4.0400 0. 0. + 406 4.0500 0. 0. + 407 4.0600 0. 0. + 408 4.0700 0. 0. + 409 4.0800 0. 0. + 410 4.0900 0. 0. + 411 4.1000 0. 0. + 412 4.1100 0. 0. + 413 4.1200 0. 0. + 414 4.1300 0. 0. + 415 4.1400 0. 0. + 416 4.1500 0. 0. + 417 4.1600 0. 0. + 418 4.1700 0. 0. + 419 4.1800 0. 0. + 420 4.1900 0. 0. + 421 4.2000 0. 0. + 422 4.2100 0. 0. + 423 4.2200 0. 0. + 424 4.2300 0. 0. + 425 4.2400 0. 0. + 426 4.2500 0. 0. + 427 4.2600 0. 0. + 428 4.2700 0. 0. + 429 4.2800 0. 0. + 430 4.2900 0. 0. + 431 4.3000 0. 0. + 432 4.3100 0. 0. + 433 4.3200 0. 0. + 434 4.3300 0. 0. + 435 4.3400 0. 0. + 436 4.3500 0. 0. + 437 4.3600 0. 0. + 438 4.3700 0. 0. + 439 4.3800 0. 0. + 440 4.3900 0. 0. + 441 4.4000 0. 0. + 442 4.4100 0. 0. + 443 4.4200 0. 0. + 444 4.4300 0. 0. + 445 4.4400 0. 0. + 446 4.4500 0. 0. + 447 4.4600 0. 0. + 448 4.4700 0. 0. + 449 4.4800 0. 0. + 450 4.4900 0. 0. + 451 4.5000 0. 0. + 452 4.5100 0. 0. + 453 4.5200 0. 0. + 454 4.5300 0. 0. + 455 4.5400 0. 0. + 456 4.5500 0. 0. + 457 4.5600 0. 0. + 458 4.5700 0. 0. + 459 4.5800 0. 0. + 460 4.5900 0. 0. + 461 4.6000 0. 0. + 462 4.6100 0. 0. + 463 4.6200 0. 0. + 464 4.6300 0. 0. + 465 4.6400 0. 0. + 466 4.6500 0. 0. + 467 4.6600 0. 0. + 468 4.6700 0. 0. + 469 4.6800 0. 0. + 470 4.6900 0. 0. + 471 4.7000 0. 0. + 472 4.7100 0. 0. + 473 4.7200 0. 0. + 474 4.7300 0. 0. + 475 4.7400 0. 0. + 476 4.7500 0. 0. + 477 4.7600 0. 0. + 478 4.7700 0. 0. + 479 4.7800 0. 0. + 480 4.7900 0. 0. + 481 4.8000 0. 0. + 482 4.8100 0. 0. + 483 4.8200 0. 0. + 484 4.8300 0. 0. + 485 4.8400 0. 0. + 486 4.8500 0. 0. + 487 4.8600 0. 0. + 488 4.8700 0. 0. + 489 4.8800 0. 0. + 490 4.8900 0. 0. + 491 4.9000 0. 0. + 492 4.9100 0. 0. + 493 4.9200 0. 0. + 494 4.9300 0. 0. + 495 4.9400 0. 0. + 496 4.9500 0. 0. + 497 4.9600 0. 0. + 498 4.9700 0. 0. + 499 4.9800 0. 0. + 500 4.9900 0. 0. + 501 5.0000 0. 0. + 502 5.0100 0. 0. + 503 5.0200 0. 0. + 504 5.0300 0. 0. + 505 5.0400 0. 0. + 506 5.0500 0. 0. + 507 5.0600 0. 0. + 508 5.0700 0. 0. + 509 5.0800 0. 0. + 510 5.0900 0. 0. + 511 5.1000 0. 0. + 512 5.1100 0. 0. + 513 5.1200 0. 0. + 514 5.1300 0. 0. + 515 5.1400 0. 0. + 516 5.1500 0. 0. + 517 5.1600 0. 0. + 518 5.1700 0. 0. + 519 5.1800 0. 0. + 520 5.1900 0. 0. + 521 5.2000 0. 0. + 522 5.2100 0. 0. + 523 5.2200 0. 0. + 524 5.2300 0. 0. + 525 5.2400 0. 0. + 526 5.2500 0. 0. + 527 5.2600 0. 0. + 528 5.2700 0. 0. + 529 5.2800 0. 0. + 530 5.2900 0. 0. + 531 5.3000 0. 0. + 532 5.3100 0. 0. + 533 5.3200 0. 0. + 534 5.3300 0. 0. + 535 5.3400 0. 0. + 536 5.3500 0. 0. + 537 5.3600 0. 0. + 538 5.3700 0. 0. + 539 5.3800 0. 0. + 540 5.3900 0. 0. + 541 5.4000 0. 0. + 542 5.4100 0. 0. + 543 5.4200 0. 0. + 544 5.4300 0. 0. + 545 5.4400 0. 0. + 546 5.4500 0. 0. + 547 5.4600 0. 0. + 548 5.4700 0. 0. + 549 5.4800 0. 0. + 550 5.4900 0. 0. + 551 5.5000 0. 0. + 552 5.5100 0. 0. + 553 5.5200 0. 0. + 554 5.5300 0. 0. + 555 5.5400 0. 0. + 556 5.5500 0. 0. + 557 5.5600 0. 0. + 558 5.5700 0. 0. + 559 5.5800 0. 0. + 560 5.5900 0. 0. + 561 5.6000 0. 0. + 562 5.6100 0. 0. + 563 5.6200 0. 0. + 564 5.6300 0. 0. + 565 5.6400 0. 0. + 566 5.6500 0. 0. + 567 5.6600 0. 0. + 568 5.6700 0. 0. + 569 5.6800 0. 0. + 570 5.6900 0. 0. + 571 5.7000 0. 0. + 572 5.7100 0. 0. + 573 5.7200 0. 0. + 574 5.7300 0. 0. + 575 5.7400 0. 0. + 576 5.7500 0. 0. + 577 5.7600 0. 0. + 578 5.7700 0. 0. + 579 5.7800 0. 0. + 580 5.7900 0. 0. + 581 5.8000 0. 0. + 582 5.8100 0. 0. + 583 5.8200 0. 0. + 584 5.8300 0. 0. + 585 5.8400 0. 0. + 586 5.8500 0. 0. + 587 5.8600 0. 0. + 588 5.8700 0. 0. + 589 5.8800 0. 0. + 590 5.8900 0. 0. + 591 5.9000 0. 0. + 592 5.9100 0. 0. + 593 5.9200 0. 0. + 594 5.9300 0. 0. + 595 5.9400 0. 0. + 596 5.9500 0. 0. + 597 5.9600 0. 0. + 598 5.9700 0. 0. + 599 5.9800 0. 0. + 600 5.9900 0. 0. + 2 -2.9159785658699E+00 -4.7574726963570E-01 + 1 0.0000000000000E+00 -4.4872391479628E-10 9.6014946839550E-10 + 2 1.0000000000000E-02 1.0682717887143E-05 -2.2508883245372E-06 + 3 2.0000000000000E-02 8.5470324349640E-05 -1.8106420365262E-05 + 4 3.0000000000000E-02 2.8850934902043E-04 -6.1664894798847E-05 + 5 4.0000000000000E-02 6.8402372543789E-04 -1.4799837788900E-04 + 6 5.0000000000000E-02 1.3363389144656E-03 -2.9360598172708E-04 + 7 6.0000000000000E-02 2.3098888590982E-03 -5.1682751244006E-04 + 8 7.0000000000000E-02 3.6692005846669E-03 -8.3820542699521E-04 + 9 8.0000000000000E-02 5.4788517071846E-03 -1.2807839973802E-03 + 10 9.0000000000000E-02 7.8033966592136E-03 -1.8703357506983E-03 + 11 1.0000000000000E-01 1.0707258078248E-02 -2.6355066141221E-03 + 12 1.1000000000000E-01 1.4254580516384E-02 -3.6078727215827E-03 + 13 1.2000000000000E-01 1.8509044410200E-02 -4.8219035095550E-03 + 14 1.3000000000000E-01 2.3533639083049E-02 -6.3148275139877E-03 + 15 1.4000000000000E-01 2.9390394424398E-02 -8.1263991497761E-03 + 16 1.5000000000000E-01 3.6140071787705E-02 -1.0298566676615E-02 + 17 1.6000000000000E-01 4.3841815554186E-02 -1.2875043498086E-02 + 18 1.7000000000000E-01 5.2552767709534E-02 -1.5900786871904E-02 + 19 1.8000000000000E-01 6.2327648658168E-02 -1.9421389994648E-02 + 20 1.9000000000000E-01 7.3218308340415E-02 -2.3482395232850E-02 + 21 2.0000000000000E-01 8.5273252506636E-02 -2.8128537971474E-02 + 22 2.1000000000000E-01 9.8537149725299E-02 -3.3402932111847E-02 + 23 2.2000000000000E-01 1.1305032534601E-01 -3.9346209645917E-02 + 24 2.3000000000000E-01 1.2884824919162E-01 -4.5995627937066E-02 + 25 2.4000000000000E-01 1.4596102420559E-01 -5.3384159327851E-02 + 26 2.5000000000000E-01 1.6441288362207E-01 -6.1539578452525E-02 + 27 2.6000000000000E-01 1.8422170445049E-01 -7.0483563142115E-02 + 28 2.7000000000000E-01 2.0539854516705E-01 -8.0230825060527E-02 + 29 2.8000000000000E-01 2.2794721547990E-01 -9.0788286194397E-02 + 30 2.9000000000000E-01 2.5186388588100E-01 -1.0215431703419E-01 + 31 3.0000000000000E-01 2.7713674441562E-01 -1.1431805173012E-01 + 32 3.1000000000000E-01 3.0374570769383E-01 -1.2725879469015E-01 + 33 3.2000000000000E-01 3.3166219264028E-01 -1.4094553201726E-01 + 34 3.3000000000000E-01 3.6084895483655E-01 -1.5533655987490E-01 + 35 3.4000000000000E-01 3.9125999856193E-01 -1.7037924033839E-01 + 36 3.5000000000000E-01 4.2284056279454E-01 -1.8600989356100E-01 + 37 3.6000000000000E-01 4.5552718650548E-01 -2.0215383317774E-01 + 38 3.7000000000000E-01 4.8924785557946E-01 -2.1872554981862E-01 + 39 3.8000000000000E-01 5.2392223263775E-01 -2.3562904543471E-01 + 40 3.9000000000000E-01 5.5946196994130E-01 -2.5275831888871E-01 + 41 4.0000000000000E-01 5.9577110442784E-01 -2.6999800096087E-01 + 42 4.1000000000000E-01 6.3274653280433E-01 -2.8722413460625E-01 + 43 4.2000000000000E-01 6.7027856349201E-01 -3.0430509400699E-01 + 44 4.3000000000000E-01 7.0825154112311E-01 -3.2110263373006E-01 + 45 4.4000000000000E-01 7.4654453823189E-01 -3.3747305716063E-01 + 46 4.5000000000000E-01 7.8503210778600E-01 -3.5326849137111E-01 + 47 4.6000000000000E-01 8.2358508928167E-01 -3.6833825373666E-01 + 48 4.7000000000000E-01 8.6207146029299E-01 -3.8253029395112E-01 + 49 4.8000000000000E-01 9.0035722463604E-01 -3.9569269366181E-01 + 50 4.9000000000000E-01 9.3830732769326E-01 -4.0767520475107E-01 + 51 5.0000000000000E-01 9.7578658895445E-01 -4.1833080636958E-01 + 52 5.1000000000000E-01 1.0126606414760E+00 -4.2751726018844E-01 + 53 5.2000000000000E-01 1.0487968677457E+00 -4.3509864299751E-01 + 54 5.3000000000000E-01 1.0840653213739E+00 -4.4094683574517E-01 + 55 5.4000000000000E-01 1.1183396241103E+00 -4.4494294839501E-01 + 56 5.5000000000000E-01 1.1514978279193E+00 -4.4697866056623E-01 + 57 5.6000000000000E-01 1.1834232322180E+00 -4.4695745882341E-01 + 58 5.7000000000000E-01 1.2140051469073E+00 -4.4479575267651E-01 + 59 5.8000000000000E-01 1.2431395924779E+00 -4.4042385283029E-01 + 60 5.9000000000000E-01 1.2707299292624E+00 -4.3378679696454E-01 + 61 6.0000000000000E-01 1.2966874088059E+00 -4.2484501030924E-01 + 62 6.1000000000000E-01 1.3209316413387E+00 -4.1357479047603E-01 + 63 6.2000000000000E-01 1.3433909744367E+00 -3.9996860838767E-01 + 64 6.3000000000000E-01 1.3640027791340E+00 -3.8403521967792E-01 + 65 6.4000000000000E-01 1.3827136409918E+00 -3.6579958357827E-01 + 66 6.5000000000000E-01 1.3994794549105E+00 -3.4530258902843E-01 + 67 6.6000000000000E-01 1.4142654237775E+00 -3.2260059050257E-01 + 68 6.7000000000000E-01 1.4270459623555E+00 -2.9776475879429E-01 + 69 6.8000000000000E-01 1.4378045091142E+00 -2.7088025470740E-01 + 70 6.9000000000000E-01 1.4465332499719E+00 -2.4204523621684E-01 + 71 7.0000000000000E-01 1.4532327591292E+00 -2.1136971215420E-01 + 72 7.1000000000000E-01 1.4579115633157E+00 -1.7897425779603E-01 + 73 7.2000000000000E-01 1.4605856368297E+00 -1.4498860985540E-01 + 74 7.3000000000000E-01 1.4612778357006E+00 -1.0955016026275E-01 + 75 7.4000000000000E-01 1.4600172801377E+00 -7.2802369740434E-02 + 76 7.5000000000000E-01 1.4568386951303E+00 -3.4893123500723E-02 + 77 7.6000000000000E-01 1.4517817196239E+00 4.0269475958820E-03 + 78 7.7000000000000E-01 1.4448901951030E+00 4.3806156412207E-02 + 79 7.8000000000000E-01 1.4362114446591E+00 8.4293435103456E-02 + 80 7.9000000000000E-01 1.4257955537057E+00 1.2533997258568E-01 + 81 8.0000000000000E-01 1.4136946634194E+00 1.6680079000165E-01 + 82 8.1000000000000E-01 1.3999622877373E+00 2.0853623103770E-01 + 83 8.2000000000000E-01 1.3846526643242E+00 2.5041334505203E-01 + 84 8.3000000000000E-01 1.3678201493568E+00 2.9230714242255E-01 + 85 8.4000000000000E-01 1.3495186652421E+00 3.3410170329079E-01 + 86 8.5000000000000E-01 1.3298012095236E+00 3.7569112294668E-01 + 87 8.6000000000000E-01 1.3087194322345E+00 4.1698027943857E-01 + 88 8.7000000000000E-01 1.2863232878409E+00 4.5788541157325E-01 + 89 8.8000000000000E-01 1.2626607667077E+00 4.9833449825484E-01 + 90 8.9000000000000E-01 1.2377777097230E+00 5.3826743306201E-01 + 91 9.0000000000000E-01 1.2117177083555E+00 5.7763599103665E-01 + 92 9.1000000000000E-01 1.1845220910133E+00 6.1640358781063E-01 + 93 9.2000000000000E-01 1.1562299951464E+00 6.5454483438503E-01 + 94 9.3000000000000E-01 1.1268785230980E+00 6.9204489405024E-01 + 95 9.4000000000000E-01 1.0965029783009E+00 7.2889865104981E-01 + 96 9.5000000000000E-01 1.0651371770388E+00 7.6510970359853E-01 + 97 9.6000000000000E-01 1.0328138296826E+00 8.0068919671998E-01 + 98 9.7000000000000E-01 9.9956498407940E-01 8.3565451302663E-01 + 99 9.8000000000000E-01 9.6542252264209E-01 8.7002784198660E-01 + 100 9.9000000000000E-01 9.3041870367797E-01 9.0383465036315E-01 + 101 1.0000000000000E+00 8.9458673661607E-01 9.3710207834566E-01 + 102 1.0100000000000E+00 8.5796138006887E-01 9.6985728737814E-01 + 103 1.0200000000000E+00 8.2057955109895E-01 1.0021257868126E+00 + 104 1.0300000000000E+00 7.8248093366990E-01 1.0339297672435E+00 + 105 1.0400000000000E+00 7.4370857405021E-01 1.0652864687040E+00 + 106 1.0500000000000E+00 7.0430945091315E-01 1.0962066118140E+00 + 107 1.0600000000000E+00 6.6433500803951E-01 1.1266929194578E+00 + 108 1.0700000000000E+00 6.2384163788042E-01 1.1567387556417E+00 + 109 1.0800000000000E+00 5.8289110477564E-01 1.1863269068435E+00 + 110 1.0900000000000E+00 5.4155089733791E-01 1.2154285294316E+00 + 111 1.1000000000000E+00 4.9989450040305E-01 1.2440022846239E+00 + 112 1.1100000000000E+00 4.5800157799388E-01 1.2719936799956E+00 + 113 1.1200000000000E+00 4.1595805994147E-01 1.2993346337718E+00 + 114 1.1300000000000E+00 3.7385612613639E-01 1.3259432750744E+00 + 115 1.1400000000000E+00 3.3179408382199E-01 1.3517239899972E+00 + 116 1.1500000000000E+00 2.8987613488055E-01 1.3765677198767E+00 + 117 1.1600000000000E+00 2.4821203166977E-01 1.4003525144795E+00 + 118 1.1700000000000E+00 2.0691662162923E-01 1.4229443390750E+00 + 119 1.1800000000000E+00 1.6610928256344E-01 1.4441981305652E+00 + 120 1.1900000000000E+00 1.2591325219751E-01 1.4639590940552E+00 + 121 1.2000000000000E+00 8.6454857275386E-02 1.4820642275106E+00 + 122 1.2100000000000E+00 4.7862649088425E-02 1.4983440585495E+00 + 123 1.2200000000000E+00 1.0266453884876E-02 1.5126245739496E+00 + 124 1.2300000000000E+00 -2.6203651934293E-02 1.5247293192453E+00 + 125 1.2400000000000E+00 -6.1418430576078E-02 1.5344816428186E+00 + 126 1.2500000000000E+00 -9.5250623104683E-02 1.5417070562483E+00 + 127 1.2600000000000E+00 -1.2757612765828E-01 1.5462356803988E+00 + 128 1.2700000000000E+00 -1.5827520122349E-01 1.5479047448284E+00 + 129 1.2800000000000E+00 -1.8723366986382E-01 1.5465611066322E+00 + 130 1.2900000000000E+00 -2.1434413180044E-01 1.5420637538190E+00 + 131 1.3000000000000E+00 -2.3950713745398E-01 1.5342862577718E+00 + 132 1.3100000000000E+00 -2.6263233048618E-01 1.5231191392883E+00 + 133 1.3200000000000E+00 -2.8363953402645E-01 1.5084721131265E+00 + 134 1.3300000000000E+00 -3.0245976663900E-01 1.4902761769153E+00 + 135 1.3400000000000E+00 -3.1903617317472E-01 1.4684855117032E+00 + 136 1.3500000000000E+00 -3.3332485645399E-01 1.4430791633149E+00 + 137 1.3600000000000E+00 -3.4529559673153E-01 1.4140624760212E+00 + 138 1.3700000000000E+00 -3.5493244710069E-01 1.3814682528177E+00 + 139 1.3800000000000E+00 -3.6223419437208E-01 1.3453576197661E+00 + 140 1.3900000000000E+00 -3.6721467651105E-01 1.3058205753930E+00 + 141 1.4000000000000E+00 -3.6990294939913E-01 1.2629762099593E+00 + 142 1.4100000000000E+00 -3.7034329750797E-01 1.2169725835484E+00 + 143 1.4200000000000E+00 -3.6859508497753E-01 1.1679862562191E+00 + 144 1.4300000000000E+00 -3.6473244557915E-01 1.1162214679468E+00 + 145 1.4400000000000E+00 -3.5884381208238E-01 1.0619089706573E+00 + 146 1.4500000000000E+00 -3.5103128758999E-01 1.0053045192359E+00 + 147 1.4600000000000E+00 -3.4140986347007E-01 9.4668703300792E-01 + 148 1.4700000000000E+00 -3.3010649051906E-01 8.8635644365220E-01 + 149 1.4800000000000E+00 -3.1725901194828E-01 8.2463124985668E-01 + 150 1.4900000000000E+00 -3.0301496865087E-01 7.6184580315361E-01 + 151 1.5000000000000E+00 -2.8753028895810E-01 6.9834735323248E-01 + 152 1.5100000000000E+00 -2.7096787670350E-01 6.3449288456187E-01 + 153 1.5200000000000E+00 -2.5349611286260E-01 5.7064577931313E-01 + 154 1.5300000000000E+00 -2.3528728730319E-01 5.0717234432409E-01 + 155 1.5400000000000E+00 -2.1651597824153E-01 4.4443824211219E-01 + 156 1.5500000000000E+00 -1.9735739784541E-01 3.8280486773054E-01 + 157 1.5600000000000E+00 -1.7798572303807E-01 3.2262571451371E-01 + 158 1.5700000000000E+00 -1.5857243092754E-01 2.6424277246619E-01 + 159 1.5800000000000E+00 -1.3928465840809E-01 2.0798300318960E-01 + 160 1.5900000000000E+00 -1.2028360534946E-01 1.5415493481730E-01 + 161 1.6000000000000E+00 -1.0172300040562E-01 1.0304541942773E-01 + 162 1.6100000000000E+00 -8.3747647840742E-02 5.4916593849292E-02 + 163 1.6200000000000E+00 -6.6492072892564E-02 1.0003082663661E-02 + 164 1.6300000000000E+00 -5.0079282080133E-02 -3.1490520417598E-02 + 165 1.6400000000000E+00 -3.4619653534504E-02 -6.9391859741300E-02 + 166 1.6500000000000E+00 -2.0209970888541E-02 -1.0356268399419E-01 + 167 1.6600000000000E+00 -6.9326125422759E-03 -1.3390034608900E-01 + 168 1.6700000000000E+00 5.1450937684539E-03 -1.6033891552351E-01 + 169 1.6800000000000E+00 1.5971343200500E-02 -1.8284988674460E-01 + 170 1.6900000000000E+00 2.5510147072134E-02 -2.0144247196360E-01 + 171 1.7000000000000E+00 3.3741443644969E-02 -2.1616347197014E-01 + 172 1.7100000000000E+00 4.0661025180037E-02 -2.2709672371639E-01 + 173 1.7200000000000E+00 4.6280282345407E-02 -2.3436212872176E-01 + 174 1.7300000000000E+00 5.0625769366793E-02 -2.3811427161246E-01 + 175 1.7400000000000E+00 5.3738595594019E-02 -2.3854064329135E-01 + 176 1.7500000000000E+00 5.5673651377155E-02 -2.3585948826906E-01 + 177 1.7600000000000E+00 5.6498678268280E-02 -2.3031730049017E-01 + 178 1.7700000000000E+00 5.6293195574249E-02 -2.2218599652882E-01 + 179 1.7800000000000E+00 5.5147297143536E-02 -2.1175979921637E-01 + 180 1.7900000000000E+00 5.3160333953361E-02 -1.9935186855067E-01 + 181 1.8000000000000E+00 5.0439499600931E-02 -1.8529072027811E-01 + 182 1.8100000000000E+00 4.7098336948350E-02 -1.6991647482505E-01 + 183 1.8200000000000E+00 4.3255186881937E-02 -1.5357697754005E-01 + 184 1.8300000000000E+00 3.9031574875922E-02 -1.3662384938844E-01 + 185 1.8400000000000E+00 3.4550617260957E-02 -1.1940828713632E-01 + 186 1.8500000000000E+00 2.9935070408265E-02 -1.0227613402298E-01 + 187 1.8600000000000E+00 2.5303637614343E-02 -8.5561920316439E-02 + 188 1.8700000000000E+00 2.0770306591763E-02 -6.9586075877414E-02 + 189 1.8800000000000E+00 1.6449762334267E-02 -5.4656545024692E-02 + 190 1.8900000000000E+00 1.2449531002761E-02 -4.1059344616364E-02 + 191 1.9000000000000E+00 8.8686933437633E-03 -2.9055478478775E-02 + 192 1.9100000000000E+00 5.7967295264727E-03 -1.8878152158149E-02 + 193 1.9200000000000E+00 3.3137135277579E-03 -1.0734117043229E-02 + 194 1.9300000000000E+00 1.4781230253499E-03 -4.7654269484593E-03 + 195 1.9400000000000E+00 3.7424531802422E-04 -1.2013010593677E-03 + 196 1.9500000000000E+00 -3.6454342297712E-06 1.1643231976233E-05 + 197 1.9600000000000E+00 -6.6837132764144E-06 2.1330713101699E-05 + 198 1.9700 0. -0. + 199 1.9800 -0. 0. + 200 1.9900 -0. 0. + 201 2.0000 0. 0. + 202 2.0100 0. 0. + 203 2.0200 0. 0. + 204 2.0300 0. 0. + 205 2.0400 0. 0. + 206 2.0500 0. 0. + 207 2.0600 0. 0. + 208 2.0700 0. 0. + 209 2.0800 0. 0. + 210 2.0900 0. 0. + 211 2.1000 0. 0. + 212 2.1100 0. 0. + 213 2.1200 0. 0. + 214 2.1300 0. 0. + 215 2.1400 0. 0. + 216 2.1500 0. 0. + 217 2.1600 0. 0. + 218 2.1700 0. 0. + 219 2.1800 0. 0. + 220 2.1900 0. 0. + 221 2.2000 0. 0. + 222 2.2100 0. 0. + 223 2.2200 0. 0. + 224 2.2300 0. 0. + 225 2.2400 0. 0. + 226 2.2500 0. 0. + 227 2.2600 0. 0. + 228 2.2700 0. 0. + 229 2.2800 0. 0. + 230 2.2900 0. 0. + 231 2.3000 0. 0. + 232 2.3100 0. 0. + 233 2.3200 0. 0. + 234 2.3300 0. 0. + 235 2.3400 0. 0. + 236 2.3500 0. 0. + 237 2.3600 0. 0. + 238 2.3700 0. 0. + 239 2.3800 0. 0. + 240 2.3900 0. 0. + 241 2.4000 0. 0. + 242 2.4100 0. 0. + 243 2.4200 0. 0. + 244 2.4300 0. 0. + 245 2.4400 0. 0. + 246 2.4500 0. 0. + 247 2.4600 0. 0. + 248 2.4700 0. 0. + 249 2.4800 0. 0. + 250 2.4900 0. 0. + 251 2.5000 0. 0. + 252 2.5100 0. 0. + 253 2.5200 0. 0. + 254 2.5300 0. 0. + 255 2.5400 0. 0. + 256 2.5500 0. 0. + 257 2.5600 0. 0. + 258 2.5700 0. 0. + 259 2.5800 0. 0. + 260 2.5900 0. 0. + 261 2.6000 0. 0. + 262 2.6100 0. 0. + 263 2.6200 0. 0. + 264 2.6300 0. 0. + 265 2.6400 0. 0. + 266 2.6500 0. 0. + 267 2.6600 0. 0. + 268 2.6700 0. 0. + 269 2.6800 0. 0. + 270 2.6900 0. 0. + 271 2.7000 0. 0. + 272 2.7100 0. 0. + 273 2.7200 0. 0. + 274 2.7300 0. 0. + 275 2.7400 0. 0. + 276 2.7500 0. 0. + 277 2.7600 0. 0. + 278 2.7700 0. 0. + 279 2.7800 0. 0. + 280 2.7900 0. 0. + 281 2.8000 0. 0. + 282 2.8100 0. 0. + 283 2.8200 0. 0. + 284 2.8300 0. 0. + 285 2.8400 0. 0. + 286 2.8500 0. 0. + 287 2.8600 0. 0. + 288 2.8700 0. 0. + 289 2.8800 0. 0. + 290 2.8900 0. 0. + 291 2.9000 0. 0. + 292 2.9100 0. 0. + 293 2.9200 0. 0. + 294 2.9300 0. 0. + 295 2.9400 0. 0. + 296 2.9500 0. 0. + 297 2.9600 0. 0. + 298 2.9700 0. 0. + 299 2.9800 0. 0. + 300 2.9900 0. 0. + 301 3.0000 0. 0. + 302 3.0100 0. 0. + 303 3.0200 0. 0. + 304 3.0300 0. 0. + 305 3.0400 0. 0. + 306 3.0500 0. 0. + 307 3.0600 0. 0. + 308 3.0700 0. 0. + 309 3.0800 0. 0. + 310 3.0900 0. 0. + 311 3.1000 0. 0. + 312 3.1100 0. 0. + 313 3.1200 0. 0. + 314 3.1300 0. 0. + 315 3.1400 0. 0. + 316 3.1500 0. 0. + 317 3.1600 0. 0. + 318 3.1700 0. 0. + 319 3.1800 0. 0. + 320 3.1900 0. 0. + 321 3.2000 0. 0. + 322 3.2100 0. 0. + 323 3.2200 0. 0. + 324 3.2300 0. 0. + 325 3.2400 0. 0. + 326 3.2500 0. 0. + 327 3.2600 0. 0. + 328 3.2700 0. 0. + 329 3.2800 0. 0. + 330 3.2900 0. 0. + 331 3.3000 0. 0. + 332 3.3100 0. 0. + 333 3.3200 0. 0. + 334 3.3300 0. 0. + 335 3.3400 0. 0. + 336 3.3500 0. 0. + 337 3.3600 0. 0. + 338 3.3700 0. 0. + 339 3.3800 0. 0. + 340 3.3900 0. 0. + 341 3.4000 0. 0. + 342 3.4100 0. 0. + 343 3.4200 0. 0. + 344 3.4300 0. 0. + 345 3.4400 0. 0. + 346 3.4500 0. 0. + 347 3.4600 0. 0. + 348 3.4700 0. 0. + 349 3.4800 0. 0. + 350 3.4900 0. 0. + 351 3.5000 0. 0. + 352 3.5100 0. 0. + 353 3.5200 0. 0. + 354 3.5300 0. 0. + 355 3.5400 0. 0. + 356 3.5500 0. 0. + 357 3.5600 0. 0. + 358 3.5700 0. 0. + 359 3.5800 0. 0. + 360 3.5900 0. 0. + 361 3.6000 0. 0. + 362 3.6100 0. 0. + 363 3.6200 0. 0. + 364 3.6300 0. 0. + 365 3.6400 0. 0. + 366 3.6500 0. 0. + 367 3.6600 0. 0. + 368 3.6700 0. 0. + 369 3.6800 0. 0. + 370 3.6900 0. 0. + 371 3.7000 0. 0. + 372 3.7100 0. 0. + 373 3.7200 0. 0. + 374 3.7300 0. 0. + 375 3.7400 0. 0. + 376 3.7500 0. 0. + 377 3.7600 0. 0. + 378 3.7700 0. 0. + 379 3.7800 0. 0. + 380 3.7900 0. 0. + 381 3.8000 0. 0. + 382 3.8100 0. 0. + 383 3.8200 0. 0. + 384 3.8300 0. 0. + 385 3.8400 0. 0. + 386 3.8500 0. 0. + 387 3.8600 0. 0. + 388 3.8700 0. 0. + 389 3.8800 0. 0. + 390 3.8900 0. 0. + 391 3.9000 0. 0. + 392 3.9100 0. 0. + 393 3.9200 0. 0. + 394 3.9300 0. 0. + 395 3.9400 0. 0. + 396 3.9500 0. 0. + 397 3.9600 0. 0. + 398 3.9700 0. 0. + 399 3.9800 0. 0. + 400 3.9900 0. 0. + 401 4.0000 0. 0. + 402 4.0100 0. 0. + 403 4.0200 0. 0. + 404 4.0300 0. 0. + 405 4.0400 0. 0. + 406 4.0500 0. 0. + 407 4.0600 0. 0. + 408 4.0700 0. 0. + 409 4.0800 0. 0. + 410 4.0900 0. 0. + 411 4.1000 0. 0. + 412 4.1100 0. 0. + 413 4.1200 0. 0. + 414 4.1300 0. 0. + 415 4.1400 0. 0. + 416 4.1500 0. 0. + 417 4.1600 0. 0. + 418 4.1700 0. 0. + 419 4.1800 0. 0. + 420 4.1900 0. 0. + 421 4.2000 0. 0. + 422 4.2100 0. 0. + 423 4.2200 0. 0. + 424 4.2300 0. 0. + 425 4.2400 0. 0. + 426 4.2500 0. 0. + 427 4.2600 0. 0. + 428 4.2700 0. 0. + 429 4.2800 0. 0. + 430 4.2900 0. 0. + 431 4.3000 0. 0. + 432 4.3100 0. 0. + 433 4.3200 0. 0. + 434 4.3300 0. 0. + 435 4.3400 0. 0. + 436 4.3500 0. 0. + 437 4.3600 0. 0. + 438 4.3700 0. 0. + 439 4.3800 0. 0. + 440 4.3900 0. 0. + 441 4.4000 0. 0. + 442 4.4100 0. 0. + 443 4.4200 0. 0. + 444 4.4300 0. 0. + 445 4.4400 0. 0. + 446 4.4500 0. 0. + 447 4.4600 0. 0. + 448 4.4700 0. 0. + 449 4.4800 0. 0. + 450 4.4900 0. 0. + 451 4.5000 0. 0. + 452 4.5100 0. 0. + 453 4.5200 0. 0. + 454 4.5300 0. 0. + 455 4.5400 0. 0. + 456 4.5500 0. 0. + 457 4.5600 0. 0. + 458 4.5700 0. 0. + 459 4.5800 0. 0. + 460 4.5900 0. 0. + 461 4.6000 0. 0. + 462 4.6100 0. 0. + 463 4.6200 0. 0. + 464 4.6300 0. 0. + 465 4.6400 0. 0. + 466 4.6500 0. 0. + 467 4.6600 0. 0. + 468 4.6700 0. 0. + 469 4.6800 0. 0. + 470 4.6900 0. 0. + 471 4.7000 0. 0. + 472 4.7100 0. 0. + 473 4.7200 0. 0. + 474 4.7300 0. 0. + 475 4.7400 0. 0. + 476 4.7500 0. 0. + 477 4.7600 0. 0. + 478 4.7700 0. 0. + 479 4.7800 0. 0. + 480 4.7900 0. 0. + 481 4.8000 0. 0. + 482 4.8100 0. 0. + 483 4.8200 0. 0. + 484 4.8300 0. 0. + 485 4.8400 0. 0. + 486 4.8500 0. 0. + 487 4.8600 0. 0. + 488 4.8700 0. 0. + 489 4.8800 0. 0. + 490 4.8900 0. 0. + 491 4.9000 0. 0. + 492 4.9100 0. 0. + 493 4.9200 0. 0. + 494 4.9300 0. 0. + 495 4.9400 0. 0. + 496 4.9500 0. 0. + 497 4.9600 0. 0. + 498 4.9700 0. 0. + 499 4.9800 0. 0. + 500 4.9900 0. 0. + 501 5.0000 0. 0. + 502 5.0100 0. 0. + 503 5.0200 0. 0. + 504 5.0300 0. 0. + 505 5.0400 0. 0. + 506 5.0500 0. 0. + 507 5.0600 0. 0. + 508 5.0700 0. 0. + 509 5.0800 0. 0. + 510 5.0900 0. 0. + 511 5.1000 0. 0. + 512 5.1100 0. 0. + 513 5.1200 0. 0. + 514 5.1300 0. 0. + 515 5.1400 0. 0. + 516 5.1500 0. 0. + 517 5.1600 0. 0. + 518 5.1700 0. 0. + 519 5.1800 0. 0. + 520 5.1900 0. 0. + 521 5.2000 0. 0. + 522 5.2100 0. 0. + 523 5.2200 0. 0. + 524 5.2300 0. 0. + 525 5.2400 0. 0. + 526 5.2500 0. 0. + 527 5.2600 0. 0. + 528 5.2700 0. 0. + 529 5.2800 0. 0. + 530 5.2900 0. 0. + 531 5.3000 0. 0. + 532 5.3100 0. 0. + 533 5.3200 0. 0. + 534 5.3300 0. 0. + 535 5.3400 0. 0. + 536 5.3500 0. 0. + 537 5.3600 0. 0. + 538 5.3700 0. 0. + 539 5.3800 0. 0. + 540 5.3900 0. 0. + 541 5.4000 0. 0. + 542 5.4100 0. 0. + 543 5.4200 0. 0. + 544 5.4300 0. 0. + 545 5.4400 0. 0. + 546 5.4500 0. 0. + 547 5.4600 0. 0. + 548 5.4700 0. 0. + 549 5.4800 0. 0. + 550 5.4900 0. 0. + 551 5.5000 0. 0. + 552 5.5100 0. 0. + 553 5.5200 0. 0. + 554 5.5300 0. 0. + 555 5.5400 0. 0. + 556 5.5500 0. 0. + 557 5.5600 0. 0. + 558 5.5700 0. 0. + 559 5.5800 0. 0. + 560 5.5900 0. 0. + 561 5.6000 0. 0. + 562 5.6100 0. 0. + 563 5.6200 0. 0. + 564 5.6300 0. 0. + 565 5.6400 0. 0. + 566 5.6500 0. 0. + 567 5.6600 0. 0. + 568 5.6700 0. 0. + 569 5.6800 0. 0. + 570 5.6900 0. 0. + 571 5.7000 0. 0. + 572 5.7100 0. 0. + 573 5.7200 0. 0. + 574 5.7300 0. 0. + 575 5.7400 0. 0. + 576 5.7500 0. 0. + 577 5.7600 0. 0. + 578 5.7700 0. 0. + 579 5.7800 0. 0. + 580 5.7900 0. 0. + 581 5.8000 0. 0. + 582 5.8100 0. 0. + 583 5.8200 0. 0. + 584 5.8300 0. 0. + 585 5.8400 0. 0. + 586 5.8500 0. 0. + 587 5.8600 0. 0. + 588 5.8700 0. 0. + 589 5.8800 0. 0. + 590 5.8900 0. 0. + 591 5.9000 0. 0. + 592 5.9100 0. 0. + 593 5.9200 0. 0. + 594 5.9300 0. 0. + 595 5.9400 0. 0. + 596 5.9500 0. 0. + 597 5.9600 0. 0. + 598 5.9700 0. 0. + 599 5.9800 0. 0. + 600 5.9900 0. 0. + 4 + 1 0.0000000000000E+00 -2.7392696720782E+00 + 2 1.0000000000000E-02 -2.7392215082763E+00 + 3 2.0000000000000E-02 -2.7390768516102E+00 + 4 3.0000000000000E-02 -2.7388358333454E+00 + 5 4.0000000000000E-02 -2.7384985677445E+00 + 6 5.0000000000000E-02 -2.7380652140687E+00 + 7 6.0000000000000E-02 -2.7375359760041E+00 + 8 7.0000000000000E-02 -2.7369111008800E+00 + 9 8.0000000000000E-02 -2.7361908787147E+00 + 10 9.0000000000000E-02 -2.7353756411130E+00 + 11 1.0000000000000E-01 -2.7344657600146E+00 + 12 1.1000000000000E-01 -2.7334616463048E+00 + 13 1.2000000000000E-01 -2.7323637483000E+00 + 14 1.3000000000000E-01 -2.7311725501189E+00 + 15 1.4000000000000E-01 -2.7298885699537E+00 + 16 1.5000000000000E-01 -2.7285123582420E+00 + 17 1.6000000000000E-01 -2.7270444957643E+00 + 18 1.7000000000000E-01 -2.7254855916790E+00 + 19 1.8000000000000E-01 -2.7238362814954E+00 + 20 1.9000000000000E-01 -2.7220972250111E+00 + 21 2.0000000000000E-01 -2.7202691042068E+00 + 22 2.1000000000000E-01 -2.7183526211396E+00 + 23 2.2000000000000E-01 -2.7163484958079E+00 + 24 2.3000000000000E-01 -2.7142574640259E+00 + 25 2.4000000000000E-01 -2.7120802753135E+00 + 26 2.5000000000000E-01 -2.7098176907857E+00 + 27 2.6000000000000E-01 -2.7074704810876E+00 + 28 2.7000000000000E-01 -2.7050394243528E+00 + 29 2.8000000000000E-01 -2.7025253041926E+00 + 30 2.9000000000000E-01 -2.6999289077407E+00 + 31 3.0000000000000E-01 -2.6972510237380E+00 + 32 3.1000000000000E-01 -2.6944924406723E+00 + 33 3.2000000000000E-01 -2.6916539449686E+00 + 34 3.3000000000000E-01 -2.6887363192333E+00 + 35 3.4000000000000E-01 -2.6857403405683E+00 + 36 3.5000000000000E-01 -2.6826667789299E+00 + 37 3.6000000000000E-01 -2.6795163955609E+00 + 38 3.7000000000000E-01 -2.6762899414732E+00 + 39 3.8000000000000E-01 -2.6729881560004E+00 + 40 3.9000000000000E-01 -2.6696117654181E+00 + 41 4.0000000000000E-01 -2.6661614816019E+00 + 42 4.1000000000000E-01 -2.6626380007851E+00 + 43 4.2000000000000E-01 -2.6590420023580E+00 + 44 4.3000000000000E-01 -2.6553741477316E+00 + 45 4.4000000000000E-01 -2.6516350792775E+00 + 46 4.5000000000000E-01 -2.6478254193328E+00 + 47 4.6000000000000E-01 -2.6439457692683E+00 + 48 4.7000000000000E-01 -2.6399967086339E+00 + 49 4.8000000000000E-01 -2.6359787943761E+00 + 50 4.9000000000000E-01 -2.6318925601269E+00 + 51 5.0000000000000E-01 -2.6277385155786E+00 + 52 5.1000000000000E-01 -2.6235171459265E+00 + 53 5.2000000000000E-01 -2.6192289114155E+00 + 54 5.3000000000000E-01 -2.6148742469544E+00 + 55 5.4000000000000E-01 -2.6104535618319E+00 + 56 5.5000000000000E-01 -2.6059672395302E+00 + 57 5.6000000000000E-01 -2.6014156376233E+00 + 58 5.7000000000000E-01 -2.5967990877900E+00 + 59 5.8000000000000E-01 -2.5921178959213E+00 + 60 5.9000000000000E-01 -2.5873723423418E+00 + 61 6.0000000000000E-01 -2.5825626821384E+00 + 62 6.1000000000000E-01 -2.5776891455980E+00 + 63 6.2000000000000E-01 -2.5727519387619E+00 + 64 6.3000000000000E-01 -2.5677512440973E+00 + 65 6.4000000000000E-01 -2.5626872212827E+00 + 66 6.5000000000000E-01 -2.5575600081027E+00 + 67 6.6000000000000E-01 -2.5523697214700E+00 + 68 6.7000000000000E-01 -2.5471164585525E+00 + 69 6.8000000000000E-01 -2.5418002980204E+00 + 70 6.9000000000000E-01 -2.5364213013892E+00 + 71 7.0000000000000E-01 -2.5309795144799E+00 + 72 7.1000000000000E-01 -2.5254749689846E+00 + 73 7.2000000000000E-01 -2.5199076841129E+00 + 74 7.3000000000000E-01 -2.5142776683317E+00 + 75 7.4000000000000E-01 -2.5085849212046E+00 + 76 7.5000000000000E-01 -2.5028294352977E+00 + 77 7.6000000000000E-01 -2.4970111981380E+00 + 78 7.7000000000000E-01 -2.4911301942510E+00 + 79 7.8000000000000E-01 -2.4851864072580E+00 + 80 7.9000000000000E-01 -2.4791798219786E+00 + 81 8.0000000000000E-01 -2.4731104265866E+00 + 82 8.1000000000000E-01 -2.4669782147954E+00 + 83 8.2000000000000E-01 -2.4607831880195E+00 + 84 8.3000000000000E-01 -2.4545253575707E+00 + 85 8.4000000000000E-01 -2.4482047467971E+00 + 86 8.5000000000000E-01 -2.4418213932385E+00 + 87 8.6000000000000E-01 -2.4353753507197E+00 + 88 8.7000000000000E-01 -2.4288666914030E+00 + 89 8.8000000000000E-01 -2.4222955077720E+00 + 90 8.9000000000000E-01 -2.4156619145433E+00 + 91 9.0000000000000E-01 -2.4089660505312E+00 + 92 9.1000000000000E-01 -2.4022080803967E+00 + 93 9.2000000000000E-01 -2.3953881962075E+00 + 94 9.3000000000000E-01 -2.3885066191329E+00 + 95 9.4000000000000E-01 -2.3815636007013E+00 + 96 9.5000000000000E-01 -2.3745594241945E+00 + 97 9.6000000000000E-01 -2.3674944057656E+00 + 98 9.7000000000000E-01 -2.3603688954939E+00 + 99 9.8000000000000E-01 -2.3531832782298E+00 + 100 9.9000000000000E-01 -2.3459379743736E+00 + 101 1.0000000000000E+00 -2.3386334404307E+00 + 102 1.0100000000000E+00 -2.3312701694836E+00 + 103 1.0200000000000E+00 -2.3238486914660E+00 + 104 1.0300000000000E+00 -2.3163695733160E+00 + 105 1.0400000000000E+00 -2.3088334189652E+00 + 106 1.0500000000000E+00 -2.3012408692183E+00 + 107 1.0600000000000E+00 -2.2935926014450E+00 + 108 1.0700000000000E+00 -2.2858893291832E+00 + 109 1.0800000000000E+00 -2.2781318015886E+00 + 110 1.0900000000000E+00 -2.2703208027864E+00 + 111 1.1000000000000E+00 -2.2624571510801E+00 + 112 1.1100000000000E+00 -2.2545416981060E+00 + 113 1.1200000000000E+00 -2.2465753278420E+00 + 114 1.1300000000000E+00 -2.2385589555852E+00 + 115 1.1400000000000E+00 -2.2304935268293E+00 + 116 1.1500000000000E+00 -2.2223800160795E+00 + 117 1.1600000000000E+00 -2.2142194256645E+00 + 118 1.1700000000000E+00 -2.2060127844444E+00 + 119 1.1800000000000E+00 -2.1977611465812E+00 + 120 1.1900000000000E+00 -2.1894655902116E+00 + 121 1.2000000000000E+00 -2.1811272162064E+00 + 122 1.2100000000000E+00 -2.1727471468867E+00 + 123 1.2200000000000E+00 -2.1643265247828E+00 + 124 1.2300000000000E+00 -2.1558665114616E+00 + 125 1.2400000000000E+00 -2.1473682863420E+00 + 126 1.2500000000000E+00 -2.1388330456416E+00 + 127 1.2600000000000E+00 -2.1302620013227E+00 + 128 1.2700000000000E+00 -2.1216563801696E+00 + 129 1.2800000000000E+00 -2.1130174229145E+00 + 130 1.2900000000000E+00 -2.1043463834652E+00 + 131 1.3000000000000E+00 -2.0956445282327E+00 + 132 1.3100000000000E+00 -2.0869131355504E+00 + 133 1.3200000000000E+00 -2.0781534951886E+00 + 134 1.3300000000000E+00 -2.0693669079889E+00 + 135 1.3400000000000E+00 -2.0605546855949E+00 + 136 1.3500000000000E+00 -2.0517181502593E+00 + 137 1.3600000000000E+00 -2.0428586348117E+00 + 138 1.3700000000000E+00 -2.0339774826429E+00 + 139 1.3800000000000E+00 -2.0250760478601E+00 + 140 1.3900000000000E+00 -2.0161556954684E+00 + 141 1.4000000000000E+00 -2.0072178016613E+00 + 142 1.4100000000000E+00 -1.9982637541849E+00 + 143 1.4200000000000E+00 -1.9892949527564E+00 + 144 1.4300000000000E+00 -1.9803128095323E+00 + 145 1.4400000000000E+00 -1.9713187496517E+00 + 146 1.4500000000000E+00 -1.9623142117814E+00 + 147 1.4600000000000E+00 -1.9533006487064E+00 + 148 1.4700000000000E+00 -1.9442795279448E+00 + 149 1.4800000000000E+00 -1.9352523323372E+00 + 150 1.4900000000000E+00 -1.9262205606730E+00 + 151 1.5000000000000E+00 -1.9171857282677E+00 + 152 1.5100000000000E+00 -1.9081493675410E+00 + 153 1.5200000000000E+00 -1.8991130285386E+00 + 154 1.5300000000000E+00 -1.8900782794434E+00 + 155 1.5400000000000E+00 -1.8810467070023E+00 + 156 1.5500000000000E+00 -1.8720199169182E+00 + 157 1.5600000000000E+00 -1.8629995341791E+00 + 158 1.5700000000000E+00 -1.8539872032912E+00 + 159 1.5800000000000E+00 -1.8449845884704E+00 + 160 1.5900000000000E+00 -1.8359933737254E+00 + 161 1.6000000000000E+00 -1.8270152628724E+00 + 162 1.6100000000000E+00 -1.8180519794425E+00 + 163 1.6200000000000E+00 -1.8091052665206E+00 + 164 1.6300000000000E+00 -1.8001768864746E+00 + 165 1.6400000000000E+00 -1.7912686205786E+00 + 166 1.6500000000000E+00 -1.7823822685659E+00 + 167 1.6600000000000E+00 -1.7735196480544E+00 + 168 1.6700000000000E+00 -1.7646825938868E+00 + 169 1.6800000000000E+00 -1.7558729573566E+00 + 170 1.6900000000000E+00 -1.7470926053490E+00 + 171 1.7000000000000E+00 -1.7383434193649E+00 + 172 1.7100000000000E+00 -1.7296272944353E+00 + 173 1.7200000000000E+00 -1.7209461379579E+00 + 174 1.7300000000000E+00 -1.7123018684072E+00 + 175 1.7400000000000E+00 -1.7036964139401E+00 + 176 1.7500000000000E+00 -1.6951317109239E+00 + 177 1.7600000000000E+00 -1.6866097023351E+00 + 178 1.7700000000000E+00 -1.6781323360738E+00 + 179 1.7800000000000E+00 -1.6697015631729E+00 + 180 1.7900000000000E+00 -1.6613193359162E+00 + 181 1.8000000000000E+00 -1.6529876058918E+00 + 182 1.8100000000000E+00 -1.6447083218923E+00 + 183 1.8200000000000E+00 -1.6364834271738E+00 + 184 1.8300000000000E+00 -1.6283148603816E+00 + 185 1.8400000000000E+00 -1.6202045298086E+00 + 186 1.8500000000000E+00 -1.6121542447919E+00 + 187 1.8600000000000E+00 -1.6041656615430E+00 + 188 1.8700000000000E+00 -1.5962402808528E+00 + 189 1.8800000000000E+00 -1.5883794485976E+00 + 190 1.8900000000000E+00 -1.5805843494204E+00 + 191 1.9000000000000E+00 -1.5728560058728E+00 + 192 1.9100000000000E+00 -1.5651953391874E+00 + 193 1.9200000000000E+00 -1.5576031405110E+00 + 194 1.9300000000000E+00 -1.5500783944914E+00 + 195 1.9400000000000E+00 -1.5426169004064E+00 + 196 1.9500000000000E+00 -1.5352137799514E+00 + 197 1.9600000000000E+00 -1.5278672652558E+00 + 198 1.9700000000000E+00 -1.5205758106563E+00 + 199 1.9800000000000E+00 -1.5133380662266E+00 + 200 1.9900000000000E+00 -1.5061540435633E+00 + 201 2.0000000000000E+00 -1.4990236677885E+00 + 202 2.0100000000000E+00 -1.4919461982952E+00 + 203 2.0200000000000E+00 -1.4849213354008E+00 + 204 2.0300000000000E+00 -1.4779486183207E+00 + 205 2.0400000000000E+00 -1.4710275932847E+00 + 206 2.0500000000000E+00 -1.4641578020526E+00 + 207 2.0600000000000E+00 -1.4573387805689E+00 + 208 2.0700000000000E+00 -1.4505700646711E+00 + 209 2.0800000000000E+00 -1.4438511924657E+00 + 210 2.0900000000000E+00 -1.4371817067600E+00 + 211 2.1000000000000E+00 -1.4305611570724E+00 + 212 2.1100000000000E+00 -1.4239891012947E+00 + 213 2.1200000000000E+00 -1.4174651070373E+00 + 214 2.1300000000000E+00 -1.4109887526934E+00 + 215 2.1400000000000E+00 -1.4045596282553E+00 + 216 2.1500000000000E+00 -1.3981773359026E+00 + 217 2.1600000000000E+00 -1.3918414903981E+00 + 218 2.1700000000000E+00 -1.3855517193118E+00 + 219 2.1800000000000E+00 -1.3793076630944E+00 + 220 2.1900000000000E+00 -1.3731089750205E+00 + 221 2.2000000000000E+00 -1.3669553210221E+00 + 222 2.2100000000000E+00 -1.3608463794260E+00 + 223 2.2200000000000E+00 -1.3547818406103E+00 + 224 2.2300000000000E+00 -1.3487614065950E+00 + 225 2.2400000000000E+00 -1.3427847905756E+00 + 226 2.2500000000000E+00 -1.3368517164110E+00 + 227 2.2600000000000E+00 -1.3309619180764E+00 + 228 2.2700000000000E+00 -1.3251151390869E+00 + 229 2.2800000000000E+00 -1.3193111318998E+00 + 230 2.2900000000000E+00 -1.3135496573012E+00 + 231 2.3000000000000E+00 -1.3078304837842E+00 + 232 2.3100000000000E+00 -1.3021533869206E+00 + 233 2.3200000000000E+00 -1.2965181487319E+00 + 234 2.3300000000000E+00 -1.2909245570619E+00 + 235 2.3400000000000E+00 -1.2853724049561E+00 + 236 2.3500000000000E+00 -1.2798614900470E+00 + 237 2.3600000000000E+00 -1.2743916139510E+00 + 238 2.3700000000000E+00 -1.2689625816765E+00 + 239 2.3800000000000E+00 -1.2635742010459E+00 + 240 2.3900000000000E+00 -1.2582262821321E+00 + 241 2.4000000000000E+00 -1.2529186367120E+00 + 242 2.4100000000000E+00 -1.2476510777363E+00 + 243 2.4200000000000E+00 -1.2424234188178E+00 + 244 2.4300000000000E+00 -1.2372354737392E+00 + 245 2.4400000000000E+00 -1.2320870559789E+00 + 246 2.4500000000000E+00 -1.2269779782581E+00 + 247 2.4600000000000E+00 -1.2219080521082E+00 + 248 2.4700000000000E+00 -1.2168770874593E+00 + 249 2.4800000000000E+00 -1.2118848922500E+00 + 250 2.4900000000000E+00 -1.2069312720584E+00 + 251 2.5000000000000E+00 -1.2020160297568E+00 + 252 2.5100000000000E+00 -1.1971389651873E+00 + 253 2.5200000000000E+00 -1.1922998748602E+00 + 254 2.5300000000000E+00 -1.1874985516761E+00 + 255 2.5400000000000E+00 -1.1827347846701E+00 + 256 2.5500000000000E+00 -1.1780083587793E+00 + 257 2.5600000000000E+00 -1.1733190546339E+00 + 258 2.5700000000000E+00 -1.1686666483712E+00 + 259 2.5800000000000E+00 -1.1640509114734E+00 + 260 2.5900000000000E+00 -1.1594716106279E+00 + 261 2.6000000000000E+00 -1.1549285076122E+00 + 262 2.6100000000000E+00 -1.1504213592006E+00 + 263 2.6200000000000E+00 -1.1459499170948E+00 + 264 2.6300000000000E+00 -1.1415139278775E+00 + 265 2.6400000000000E+00 -1.1371131329881E+00 + 266 2.6500000000000E+00 -1.1327472687211E+00 + 267 2.6600000000000E+00 -1.1284160662466E+00 + 268 2.6700000000000E+00 -1.1241192516519E+00 + 269 2.6800000000000E+00 -1.1198565460052E+00 + 270 2.6900000000000E+00 -1.1156276654393E+00 + 271 2.7000000000000E+00 -1.1114323212554E+00 + 272 2.7100000000000E+00 -1.1072702200469E+00 + 273 2.7200000000000E+00 -1.1031410638414E+00 + 274 2.7300000000000E+00 -1.0990445502613E+00 + 275 2.7400000000000E+00 -1.0949803727018E+00 + 276 2.7500000000000E+00 -1.0909482205245E+00 + 277 2.7600000000000E+00 -1.0869477792676E+00 + 278 2.7700000000000E+00 -1.0829787308702E+00 + 279 2.7800000000000E+00 -1.0790407539110E+00 + 280 2.7900000000000E+00 -1.0751335238584E+00 + 281 2.8000000000000E+00 -1.0712567133333E+00 + 282 2.8100000000000E+00 -1.0674099923826E+00 + 283 2.8200000000000E+00 -1.0635930287616E+00 + 284 2.8300000000000E+00 -1.0598054882244E+00 + 285 2.8400000000000E+00 -1.0560470348224E+00 + 286 2.8500000000000E+00 -1.0523173312087E+00 + 287 2.8600000000000E+00 -1.0486160389468E+00 + 288 2.8700000000000E+00 -1.0449428188234E+00 + 289 2.8800000000000E+00 -1.0412973311637E+00 + 290 2.8900000000000E+00 -1.0376792361481E+00 + 291 2.9000000000000E+00 -1.0340881941293E+00 + 292 2.9100000000000E+00 -1.0305238659480E+00 + 293 2.9200000000000E+00 -1.0269859132470E+00 + 294 2.9300000000000E+00 -1.0234739987826E+00 + 295 2.9400000000000E+00 -1.0199877867311E+00 + 296 2.9500000000000E+00 -1.0165269429903E+00 + 297 2.9600000000000E+00 -1.0130911354756E+00 + 298 2.9700000000000E+00 -1.0096800344086E+00 + 299 2.9800000000000E+00 -1.0062933125969E+00 + 300 2.9900000000000E+00 -1.0029306457071E+00 + 301 3.0000000000000E+00 -9.9959171252634E-01 + 302 3.0100000000000E+00 -9.9627619521478E-01 + 303 3.0200000000000E+00 -9.9298377954643E-01 + 304 3.0300000000000E+00 -9.8971415513869E-01 + 305 3.0400000000000E+00 -9.8646701566985E-01 + 306 3.0500000000000E+00 -9.8324205908380E-01 + 307 3.0600000000000E+00 -9.8003898778169E-01 + 308 3.0700000000000E+00 -9.7685750880018E-01 + 309 3.0800000000000E+00 -9.7369733397583E-01 + 310 3.0900000000000E+00 -9.7055818009581E-01 + 311 3.1000000000000E+00 -9.6743976903398E-01 + 312 3.1100000000000E+00 -9.6434182787269E-01 + 313 3.1200000000000E+00 -9.6126408901037E-01 + 314 3.1300000000000E+00 -9.5820629025478E-01 + 315 3.1400000000000E+00 -9.5516817490141E-01 + 316 3.1500000000000E+00 -9.5214949179765E-01 + 317 3.1600000000000E+00 -9.4914999539334E-01 + 318 3.1700000000000E+00 -9.4616944577760E-01 + 319 3.1800000000000E+00 -9.4320760869717E-01 + 320 3.1900000000000E+00 -9.4026425556509E-01 + 321 3.2000000000000E+00 -9.3733916347478E-01 + 322 3.2100000000000E+00 -9.3443211517651E-01 + 323 3.2200000000000E+00 -9.3154289900027E-01 + 324 3.2300000000000E+00 -9.2867130883439E-01 + 325 3.2400000000000E+00 -9.2581714414478E-01 + 326 3.2500000000000E+00 -9.2298020988018E-01 + 327 3.2600000000000E+00 -9.2016031633082E-01 + 328 3.2700000000000E+00 -9.1735727907065E-01 + 329 3.2800000000000E+00 -9.1457091889968E-01 + 330 3.2900000000000E+00 -9.1180106172571E-01 + 331 3.3000000000000E+00 -9.0904753844164E-01 + 332 3.3100000000000E+00 -9.0631018481175E-01 + 333 3.3200000000000E+00 -9.0358884134703E-01 + 334 3.3300000000000E+00 -9.0088335317121E-01 + 335 3.3400000000000E+00 -8.9819356988200E-01 + 336 3.3500000000000E+00 -8.9551934540733E-01 + 337 3.3600000000000E+00 -8.9286053785672E-01 + 338 3.3700000000000E+00 -8.9021700936879E-01 + 339 3.3800000000000E+00 -8.8758862595533E-01 + 340 3.3900000000000E+00 -8.8497525734261E-01 + 341 3.4000000000000E+00 -8.8237677681034E-01 + 342 3.4100000000000E+00 -8.7979306102931E-01 + 343 3.4200000000000E+00 -8.7722398989801E-01 + 344 3.4300000000000E+00 -8.7466944637868E-01 + 345 3.4400000000000E+00 -8.7212931633355E-01 + 346 3.4500000000000E+00 -8.6960348836191E-01 + 347 3.4600000000000E+00 -8.6709185363832E-01 + 348 3.4700000000000E+00 -8.6459430575260E-01 + 349 3.4800000000000E+00 -8.6211074055181E-01 + 350 3.4900000000000E+00 -8.5964105598529E-01 + 351 3.5000000000000E+00 -8.5718515195256E-01 + 352 3.5100000000000E+00 -8.5474293015498E-01 + 353 3.5200000000000E+00 -8.5231429395122E-01 + 354 3.5300000000000E+00 -8.4989914821718E-01 + 355 3.5400000000000E+00 -8.4749739921054E-01 + 356 3.5500000000000E+00 -8.4510895444038E-01 + 357 3.5600000000000E+00 -8.4273372254212E-01 + 358 3.5700000000000E+00 -8.4037161315801E-01 + 359 3.5800000000000E+00 -8.3802253682354E-01 + 360 3.5900000000000E+00 -8.3568640485969E-01 + 361 3.6000000000000E+00 -8.3336312927172E-01 + 362 3.6100000000000E+00 -8.3105262265391E-01 + 363 3.6200000000000E+00 -8.2875479810132E-01 + 364 3.6300000000000E+00 -8.2646956912769E-01 + 365 3.6400000000000E+00 -8.2419684959032E-01 + 366 3.6500000000000E+00 -8.2193655362146E-01 + 367 3.6600000000000E+00 -8.1968859556651E-01 + 368 3.6700000000000E+00 -8.1745288992889E-01 + 369 3.6800000000000E+00 -8.1522935132148E-01 + 370 3.6900000000000E+00 -8.1301789442483E-01 + 371 3.7000000000000E+00 -8.1081843395154E-01 + 372 3.7100000000000E+00 -8.0863088461730E-01 + 373 3.7200000000000E+00 -8.0645516111781E-01 + 374 3.7300000000000E+00 -8.0429117811201E-01 + 375 3.7400000000000E+00 -8.0213885021080E-01 + 376 3.7500000000000E+00 -7.9999809197169E-01 + 377 3.7600000000000E+00 -7.9786881789860E-01 + 378 3.7700000000000E+00 -7.9575094244686E-01 + 379 3.7800000000000E+00 -7.9364438003298E-01 + 380 3.7900000000000E+00 -7.9154904504897E-01 + 381 3.8000000000000E+00 -7.8946485188102E-01 + 382 3.8100000000000E+00 -7.8739171493197E-01 + 383 3.8200000000000E+00 -7.8532954864754E-01 + 384 3.8300000000000E+00 -7.8327826754575E-01 + 385 3.8400000000000E+00 -7.8123778624929E-01 + 386 3.8500000000000E+00 -7.7920801952063E-01 + 387 3.8600000000000E+00 -7.7718888229928E-01 + 388 3.8700000000000E+00 -7.7518028974105E-01 + 389 3.8800000000000E+00 -7.7318215725890E-01 + 390 3.8900000000000E+00 -7.7119440056505E-01 + 391 3.9000000000000E+00 -7.6921693571407E-01 + 392 3.9100000000000E+00 -7.6724967914646E-01 + 393 3.9200000000000E+00 -7.6529254773266E-01 + 394 3.9300000000000E+00 -7.6334545881692E-01 + 395 3.9400000000000E+00 -7.6140833026093E-01 + 396 3.9500000000000E+00 -7.5948108048687E-01 + 397 3.9600000000000E+00 -7.5756362851946E-01 + 398 3.9700000000000E+00 -7.5565589402712E-01 + 399 3.9800000000000E+00 -7.5375779736145E-01 + 400 3.9900000000000E+00 -7.5186925959541E-01 + 401 4.0000000000000E+00 -7.4999020255949E-01 + 402 4.0100000000000E+00 -7.4812054887597E-01 + 403 4.0200000000000E+00 -7.4626022199115E-01 + 404 4.0300000000000E+00 -7.4440914620490E-01 + 405 4.0400000000000E+00 -7.4256724669826E-01 + 406 4.0500000000000E+00 -7.4073444955798E-01 + 407 4.0600000000000E+00 -7.3891068179876E-01 + 408 4.0700000000000E+00 -7.3709587138264E-01 + 409 4.0800000000000E+00 -7.3528994723541E-01 + 410 4.0900000000000E+00 -7.3349283926065E-01 + 411 4.1000000000000E+00 -7.3170447835033E-01 + 412 4.1100000000000E+00 -7.2992479639306E-01 + 413 4.1200000000000E+00 -7.2815372627921E-01 + 414 4.1300000000000E+00 -7.2639120190322E-01 + 415 4.1400000000000E+00 -7.2463715816354E-01 + 416 4.1500000000000E+00 -7.2289153095920E-01 + 417 4.1600000000000E+00 -7.2115425718404E-01 + 418 4.1700000000000E+00 -7.1942527471858E-01 + 419 4.1800000000000E+00 -7.1770452241953E-01 + 420 4.1900000000000E+00 -7.1599194010733E-01 + 421 4.2000000000000E+00 -7.1428746855019E-01 + 422 4.2100000000000E+00 -7.1259104944647E-01 + 423 4.2200000000000E+00 -7.1090262540564E-01 + 424 4.2300000000000E+00 -7.0922213992759E-01 + 425 4.2400000000000E+00 -7.0754953738037E-01 + 426 4.2500000000000E+00 -7.0588476297565E-01 + 427 4.2600000000000E+00 -7.0422776274322E-01 + 428 4.2700000000000E+00 -7.0257848350450E-01 + 429 4.2800000000000E+00 -7.0093687284496E-01 + 430 4.2900000000000E+00 -6.9930287908582E-01 + 431 4.3000000000000E+00 -6.9767645125496E-01 + 432 4.3100000000000E+00 -6.9605753905740E-01 + 433 4.3200000000000E+00 -6.9444609284538E-01 + 434 4.3300000000000E+00 -6.9284206358849E-01 + 435 4.3400000000000E+00 -6.9124540284342E-01 + 436 4.3500000000000E+00 -6.8965606272425E-01 + 437 4.3600000000000E+00 -6.8807399587271E-01 + 438 4.3700000000000E+00 -6.8649915542902E-01 + 439 4.3800000000000E+00 -6.8493149500333E-01 + 440 4.3900000000000E+00 -6.8337096864764E-01 + 441 4.4000000000000E+00 -6.8181753082872E-01 + 442 4.4100000000000E+00 -6.8027113640195E-01 + 443 4.4200000000000E+00 -6.7873174058593E-01 + 444 4.4300000000000E+00 -6.7719929893858E-01 + 445 4.4400000000000E+00 -6.7567376733412E-01 + 446 4.4500000000000E+00 -6.7415510194144E-01 + 447 4.4600000000000E+00 -6.7264325920395E-01 + 448 4.4700000000000E+00 -6.7113819582051E-01 + 449 4.4800000000000E+00 -6.6963986872814E-01 + 450 4.4900000000000E+00 -6.6814823508609E-01 + 451 4.5000000000000E+00 -6.6666325226126E-01 + 452 4.5100000000000E+00 -6.6518487781552E-01 + 453 4.5200000000000E+00 -6.6371306949426E-01 + 454 4.5300000000000E+00 -6.6224778521659E-01 + 455 4.5400000000000E+00 -6.6078898306729E-01 + 456 4.5500000000000E+00 -6.5933662128985E-01 + 457 4.5600000000000E+00 -6.5789065828148E-01 + 458 4.5700000000000E+00 -6.5645105258944E-01 + 459 4.5800000000000E+00 -6.5501776290853E-01 + 460 4.5900000000000E+00 -6.5359074808053E-01 + 461 4.6000000000000E+00 -6.5216996709450E-01 + 462 4.6100000000000E+00 -6.5075537908853E-01 + 463 4.6200000000000E+00 -6.4934694335288E-01 + 464 4.6300000000000E+00 -6.4794461933400E-01 + 465 4.6400000000000E+00 -6.4654836663979E-01 + 466 4.6500000000000E+00 -6.4515814504589E-01 + 467 4.6600000000000E+00 -6.4377391450273E-01 + 468 4.6700000000000E+00 -6.4239563514361E-01 + 469 4.6800000000000E+00 -6.4102326729343E-01 + 470 4.6900000000000E+00 -6.3965677147801E-01 + 471 4.7000000000000E+00 -6.3829610843415E-01 + 472 4.7100000000000E+00 -6.3694123912003E-01 + 473 4.7200000000000E+00 -6.3559212472604E-01 + 474 4.7300000000000E+00 -6.3424872668589E-01 + 475 4.7400000000000E+00 -6.3291100668792E-01 + 476 4.7500000000000E+00 -6.3157892668660E-01 + 477 4.7600000000000E+00 -6.3025244891382E-01 + 478 4.7700000000000E+00 -6.2893153589043E-01 + 479 4.7800000000000E+00 -6.2761615043734E-01 + 480 4.7900000000000E+00 -6.2630625568650E-01 + 481 4.8000000000000E+00 -6.2500181509166E-01 + 482 4.8100000000000E+00 -6.2370279243859E-01 + 483 4.8200000000000E+00 -6.2240915185482E-01 + 484 4.8300000000000E+00 -6.2112085781907E-01 + 485 4.8400000000000E+00 -6.1983787516985E-01 + 486 4.8500000000000E+00 -6.1856016911342E-01 + 487 4.8600000000000E+00 -6.1728770523141E-01 + 488 4.8700000000000E+00 -6.1602044948715E-01 + 489 4.8800000000000E+00 -6.1475836823152E-01 + 490 4.8900000000000E+00 -6.1350142820814E-01 + 491 4.9000000000000E+00 -6.1224959655726E-01 + 492 4.9100000000000E+00 -6.1100284081904E-01 + 493 4.9200000000000E+00 -6.0976112893613E-01 + 494 4.9300000000000E+00 -6.0852442925484E-01 + 495 4.9400000000000E+00 -6.0729271052573E-01 + 496 4.9500000000000E+00 -6.0606594190339E-01 + 497 4.9600000000000E+00 -6.0484409294492E-01 + 498 4.9700000000000E+00 -6.0362713360775E-01 + 499 4.9800000000000E+00 -6.0241503424667E-01 + 500 4.9900000000000E+00 -6.0120776560965E-01 + 501 5.0000000000000E+00 -6.0000529883309E-01 + 502 5.0100000000000E+00 -5.9880760543625E-01 + 503 5.0200000000000E+00 -5.9761465731463E-01 + 504 5.0300000000000E+00 -5.9642642673287E-01 + 505 5.0400000000000E+00 -5.9524288631693E-01 + 506 5.0500000000000E+00 -5.9406400904534E-01 + 507 5.0600000000000E+00 -5.9288976824010E-01 + 508 5.0700000000000E+00 -5.9172013755699E-01 + 509 5.0800000000000E+00 -5.9055509097514E-01 + 510 5.0900000000000E+00 -5.8939460278640E-01 + 511 5.1000000000000E+00 -5.8823864758417E-01 + 512 5.1100000000000E+00 -5.8708720025193E-01 + 513 5.1200000000000E+00 -5.8594023595138E-01 + 514 5.1300000000000E+00 -5.8479773011052E-01 + 515 5.1400000000000E+00 -5.8365965841143E-01 + 516 5.1500000000000E+00 -5.8252599677797E-01 + 517 5.1600000000000E+00 -5.8139672136343E-01 + 518 5.1700000000000E+00 -5.8027180853819E-01 + 519 5.1800000000000E+00 -5.7915123487751E-01 + 520 5.1900000000000E+00 -5.7803497714924E-01 + 521 5.2000000000000E+00 -5.7692301230198E-01 + 522 5.2100000000000E+00 -5.7581531745331E-01 + 523 5.2200000000000E+00 -5.7471186987819E-01 + 524 5.2300000000000E+00 -5.7361264699798E-01 + 525 5.2400000000000E+00 -5.7251762636965E-01 + 526 5.2500000000000E+00 -5.7142678567527E-01 + 527 5.2600000000000E+00 -5.7034010271228E-01 + 528 5.2700000000000E+00 -5.6925755538413E-01 + 529 5.2800000000000E+00 -5.6817912169119E-01 + 530 5.2900000000000E+00 -5.6710477972264E-01 + 531 5.3000000000000E+00 -5.6603450769755E-01 + 532 5.3100000000000E+00 -5.6496828381550E-01 + 533 5.3200000000000E+00 -5.6390608629628E-01 + 534 5.3300000000000E+00 -5.6284789300507E-01 + 535 5.3400000000000E+00 -5.6179368248202E-01 + 536 5.3500000000000E+00 -5.6074343505167E-01 + 537 5.3600000000000E+00 -5.5969712944247E-01 + 538 5.3700000000000E+00 -5.5865474321284E-01 + 539 5.3800000000000E+00 -5.5761625301557E-01 + 540 5.3900000000000E+00 -5.5658163468224E-01 + 541 5.4000000000000E+00 -5.5555089392050E-01 + 542 5.4100000000000E+00 -5.5452395943853E-01 + 543 5.4200000000000E+00 -5.5350080313175E-01 + 544 5.4300000000000E+00 -5.5248134013012E-01 + 545 5.4400000000000E+00 -5.5146573921212E-01 + 546 5.4500000000000E+00 -5.5045418308968E-01 + 547 5.4600000000000E+00 -5.4944687023909E-01 + 548 5.4700000000000E+00 -5.4844370752474E-01 + 549 5.4800000000000E+00 -5.4744425961923E-01 + 550 5.4900000000000E+00 -5.4644815372931E-01 + 551 5.5000000000000E+00 -5.4545503046859E-01 + 552 5.5100000000000E+00 -5.4446513801899E-01 + 553 5.5200000000000E+00 -5.4347861835718E-01 + 554 5.5300000000000E+00 -5.4249576056366E-01 + 555 5.5400000000000E+00 -5.4151649835681E-01 + 556 5.5500000000000E+00 -5.4054080508591E-01 + 557 5.5600000000000E+00 -5.3956861805896E-01 + 558 5.5700000000000E+00 -5.3859991077764E-01 + 559 5.5800000000000E+00 -5.3763467829585E-01 + 560 5.5900000000000E+00 -5.3667289962066E-01 + 561 5.6000000000000E+00 -5.3571455509590E-01 + 562 5.6100000000000E+00 -5.3475962530155E-01 + 563 5.6200000000000E+00 -5.3380809255937E-01 + 564 5.6300000000000E+00 -5.3285994139474E-01 + 565 5.6400000000000E+00 -5.3191515276373E-01 + 566 5.6500000000000E+00 -5.3097370863533E-01 + 567 5.6600000000000E+00 -5.3003559116270E-01 + 568 5.6700000000000E+00 -5.2910078271200E-01 + 569 5.6800000000000E+00 -5.2816926585904E-01 + 570 5.6900000000000E+00 -5.2724102324858E-01 + 571 5.7000000000000E+00 -5.2631603764719E-01 + 572 5.7100000000000E+00 -5.2539429194215E-01 + 573 5.7200000000000E+00 -5.2447576914044E-01 + 574 5.7300000000000E+00 -5.2356045236767E-01 + 575 5.7400000000000E+00 -5.2264832486706E-01 + 576 5.7500000000000E+00 -5.2173936999839E-01 + 577 5.7600000000000E+00 -5.2083357123701E-01 + 578 5.7700000000000E+00 -5.1993091217284E-01 + 579 5.7800000000000E+00 -5.1903137650938E-01 + 580 5.7900000000000E+00 -5.1813494806270E-01 + 581 5.8000000000000E+00 -5.1724161076053E-01 + 582 5.8100000000000E+00 -5.1635134864122E-01 + 583 5.8200000000000E+00 -5.1546414585287E-01 + 584 5.8300000000000E+00 -5.1457998665233E-01 + 585 5.8400000000000E+00 -5.1369885540430E-01 + 586 5.8500000000000E+00 -5.1282073658037E-01 + 587 5.8600000000000E+00 -5.1194561475815E-01 + 588 5.8700000000000E+00 -5.1107347462036E-01 + 589 5.8800000000000E+00 -5.1020430095392E-01 + 590 5.8900000000000E+00 -5.0933807864908E-01 + 591 5.9000000000000E+00 -5.0847479269853E-01 + 592 5.9100000000000E+00 -5.0761442819654E-01 + 593 5.9200000000000E+00 -5.0675697033810E-01 + 594 5.9300000000000E+00 -5.0590240441809E-01 + 595 5.9400000000000E+00 -5.0505071583041E-01 + 596 5.9500000000000E+00 -5.0420189006715E-01 + 597 5.9600000000000E+00 -5.0335591271779E-01 + 598 5.9700000000000E+00 -5.0251276946837E-01 + 599 5.9800000000000E+00 -5.0167244610069E-01 + 600 5.9900000000000E+00 -5.0083492849148E-01 + 1 0.0000000000000E+00 1.7279395960699E+00 -2.8544944186137E-12 -3.2818961903209E+00 4.8721007228636E-09 1.7511699882688E+01 + 2 1.0000000000000E-02 1.7277755085569E+00 -3.2816043408479E-02 -3.2810206661771E+00 1.7509264726253E-01 1.7504391709746E+01 + 3 2.0000000000000E-02 1.7272833335637E+00 -6.5614578770270E-02 -3.2783948246224E+00 3.5003912808222E-01 1.7482470752039E+01 + 4 3.0000000000000E-02 1.7264633336563E+00 -9.8378112654101E-02 -3.2740208575596E+00 5.2469343636479E-01 1.7445962547257E+01 + 5 4.0000000000000E-02 1.7253159462011E+00 -1.3108918084313E-01 -3.2679024154750E+00 6.9890988671178E-01 1.7394907182277E+01 + 6 5.0000000000000E-02 1.7238417829997E+00 -1.6373036290264E-01 -3.2600446034375E+00 8.7254327476546E-01 1.7329360778298E+01 + 7 6.0000000000000E-02 1.7220416297787E+00 -1.9628429669857E-01 -3.2504539754862E+00 1.0454490375499E+00 1.7249395490412E+01 + 8 7.0000000000000E-02 1.7199164455342E+00 -2.2873369285270E-01 -3.2391385274152E+00 1.2174834138074E+00 1.7155099507047E+01 + 9 8.0000000000000E-02 1.7174673617326E+00 -2.6106134911744E-01 -3.2261076879614E+00 1.3885035994561E+00 1.7046578534734E+01 + 10 9.0000000000000E-02 1.7146956813672E+00 -2.9325016465516E-01 -3.2113723085159E+00 1.5583679000355E+00 1.6923941467602E+01 + 11 1.0000000000000E-01 1.7116028778738E+00 -3.2528315420610E-01 -3.1949446511539E+00 1.7269358913963E+00 1.6787337233507E+01 + 12 1.1000000000000E-01 1.7081905939044E+00 -3.5714346212935E-01 -3.1768383752049E+00 1.8940685761918E+00 1.6636908220664E+01 + 13 1.2000000000000E-01 1.7044606399612E+00 -3.8881437630184E-01 -3.1570685222802E+00 2.0596285218338E+00 1.6472818769762E+01 + 14 1.3000000000000E-01 1.7004149928927E+00 -4.2027934185997E-01 -3.1356514997952E+00 2.2234800218683E+00 1.6295250445783E+01 + 15 1.4000000000000E-01 1.6960557942533E+00 -4.5152197476912E-01 -3.1126050630123E+00 2.3854892383693E+00 1.6104396271646E+01 + 16 1.5000000000000E-01 1.6913853485275E+00 -4.8252607520624E-01 -3.0879482956304E+00 2.5455243462616E+00 1.5900464125300E+01 + 17 1.6000000000000E-01 1.6864061212222E+00 -5.1327564074121E-01 -3.0617015889424E+00 2.7034556748487E+00 1.5683678271318E+01 + 18 1.7000000000000E-01 1.6811207368274E+00 -5.4375487930266E-01 -3.0338866195867E+00 2.8591558485407E+00 1.5454273855205E+01 + 19 1.8000000000000E-01 1.6755319766489E+00 -5.7394822191450E-01 -3.0045263259302E+00 3.0124999201775E+00 1.5212500663901E+01 + 20 1.9000000000000E-01 1.6696427765145E+00 -6.0384033518952E-01 -2.9736448831054E+00 3.1633655051998E+00 1.4958621318761E+01 + 21 2.0000000000000E-01 1.6634562243569E+00 -6.3341613356669E-01 -2.9412676767408E+00 3.3116329103103E+00 1.4692911643111E+01 + 22 2.1000000000000E-01 1.6569755576755E+00 -6.6266079127954E-01 -2.9074212754135E+00 3.4571852595225E+00 1.4415659163687E+01 + 23 2.2000000000000E-01 1.6502041608793E+00 -6.9155975404264E-01 -2.8721334018672E+00 3.5999086157797E+00 1.4127163916154E+01 + 24 2.3000000000000E-01 1.6431455625152E+00 -7.2009875044444E-01 -2.8354329030273E+00 3.7396920990542E+00 1.3827737408366E+01 + 25 2.4000000000000E-01 1.6358034323836E+00 -7.4826380303420E-01 -2.7973497188556E+00 3.8764280007586E+00 1.3517702277403E+01 + 26 2.5000000000000E-01 1.6281815785446E+00 -7.7604123909205E-01 -2.7579148500858E+00 4.0100118931118E+00 1.3197391992817E+01 + 27 2.6000000000000E-01 1.6202839442182E+00 -8.0341770107078E-01 -2.7171603248804E+00 4.1403427353750E+00 1.2867150372172E+01 + 28 2.7000000000000E-01 1.6121146045816E+00 -8.3038015669916E-01 -2.6751191644536E+00 4.2673229744841E+00 1.2527331138024E+01 + 29 2.8000000000000E-01 1.6036777634678E+00 -8.5691590873639E-01 -2.6318253477047E+00 4.3908586420356E+00 1.2178297364083E+01 + 30 2.9000000000000E-01 1.5949777499675E+00 -8.8301260436818E-01 -2.5873137749091E+00 4.5108594462284E+00 1.1820421195941E+01 + 31 3.0000000000000E-01 1.5860190149399E+00 -9.0865824423522E-01 -2.5416202305121E+00 4.6272388589839E+00 1.1454083180239E+01 + 32 3.1000000000000E-01 1.5768061274340E+00 -9.3384119108526E-01 -2.4947813450764E+00 4.7399141983450E+00 1.1079671910534E+01 + 33 3.2000000000000E-01 1.5673437710265E+00 -9.5855017804073E-01 -2.4468345564295E+00 4.8488067056616E+00 1.0697583388456E+01 + 34 3.3000000000000E-01 1.5576367400778E+00 -9.8277431647396E-01 -2.3978180700645E+00 4.9538416180730E+00 1.0308220652945E+01 + 35 3.4000000000000E-01 1.5476899359121E+00 -1.0065031034829E+00 -2.3477708188424E+00 5.0549482356550E+00 9.9119931742047E+00 + 36 3.5000000000000E-01 1.5375083629243E+00 -1.0297264289606E+00 -2.2967324220495E+00 5.1520599832132E+00 9.5093163632242E+00 + 37 3.6000000000000E-01 1.5270971246186E+00 -1.0524345822522E+00 -2.2447431438611E+00 5.2451144670147E+00 9.1006109783399E+00 + 38 3.7000000000000E-01 1.5164614195822E+00 -1.0746182583942E+00 -2.1918438512667E+00 5.3340535261730E+00 8.6863027433706E+00 + 39 3.8000000000000E-01 1.5056065373991E+00 -1.0962685639295E+00 -2.1380759715071E+00 5.4188232784870E+00 8.2668216161016E+00 + 40 3.9000000000000E-01 1.4945378545077E+00 -1.1173770222961E+00 -2.0834814490801E+00 5.4993741610460E+00 7.8426013670494E+00 + 41 4.0000000000000E-01 1.4832608300068E+00 -1.1379355787824E+00 -2.0281027023681E+00 5.5756609652080E+00 7.4140790115376E+00 + 42 4.1000000000000E-01 1.4717810014139E+00 -1.1579366050482E+00 -1.9719825799427E+00 5.6476428662860E+00 6.9816942233095E+00 + 43 4.2000000000000E-01 1.4601039803811E+00 -1.1773729032069E+00 -1.9151643166005E+00 5.7152834474953E+00 6.5458888249862E+00 + 44 4.3000000000000E-01 1.4482354483714E+00 -1.1962377094669E+00 -1.8576914891863E+00 5.7785507186540E+00 6.1071062157007E+00 + 45 4.4000000000000E-01 1.4361811523020E+00 -1.2145246973307E+00 -1.7996079722571E+00 5.8374171291549E+00 5.6657908228483E+00 + 46 4.5000000000000E-01 1.4239469001567E+00 -1.2322279803499E+00 -1.7409578936446E+00 5.8918595755597E+00 5.2223875580362E+00 + 47 4.6000000000000E-01 1.4115385565741E+00 -1.2493421144351E+00 -1.6817855899675E+00 5.9418594036977E+00 4.7773412707912E+00 + 48 4.7000000000000E-01 1.3989620384136E+00 -1.2658620997221E+00 -1.6221355621524E+00 5.9874024052428E+00 4.3310962046385E+00 + 49 4.8000000000000E-01 1.3862233103060E+00 -1.2817833819920E+00 -1.5620524310140E+00 6.0284788088792E+00 3.8840954223128E+00 + 50 4.9000000000000E-01 1.3733283801921E+00 -1.2971018536492E+00 -1.5015808929521E+00 6.0650832661451E+00 3.4367803236764E+00 + 51 5.0000000000000E-01 1.3602832948529E+00 -1.3118138542556E+00 -1.4407656758161E+00 6.0972148318380E+00 2.9895900831753E+00 + 52 5.1000000000000E-01 1.3470941354375E+00 -1.3259161706261E+00 -1.3796514949930E+00 6.1248769391393E+00 2.5429611242470E+00 + 53 5.2000000000000E-01 1.3337670129917E+00 -1.3394060364851E+00 -1.3182830097690E+00 6.1480773694992E+00 2.0973265938049E+00 + 54 5.3000000000000E-01 1.3203080639927E+00 -1.3522811316889E+00 -1.2567047800190E+00 6.1668282174819E+00 1.6531158654887E+00 + 55 5.4000000000000E-01 1.3067234458934E+00 -1.3645395810161E+00 -1.1949612232730E+00 6.1811458502961E+00 1.2107540221068E+00 + 56 5.5000000000000E-01 1.2930193326808E+00 -1.3761799525318E+00 -1.1330965722126E+00 6.1910508624784E+00 7.7066136574198E-01 + 57 5.6000000000000E-01 1.2792019104533E+00 -1.3872012555285E+00 -1.0711548326448E+00 6.1965680256637E+00 3.3325292936187E-01 + 58 5.7000000000000E-01 1.2652773730202E+00 -1.3976029380489E+00 -1.0091797420022E+00 6.1977262334246E+00 -1.0106200833082E-01 + 59 5.8000000000000E-01 1.2512519175289E+00 -1.4073848839976E+00 -9.4721472841945E-01 6.1945584414940E+00 -5.3188037528942E-01 + 60 5.9000000000000E-01 1.2371317401216E+00 -1.4165474098458E+00 -8.8530287042991E-01 6.1871016032682E+00 -9.5880577093825E-01 + 61 6.0000000000000E-01 1.2229230316284E+00 -1.4250912609367E+00 -8.2348685732928E-01 6.1753966009860E+00 -1.3814489224585E+00 + 62 6.1000000000000E-01 1.2086319732984E+00 -1.4330176073976E+00 -7.6180895025108E-01 6.1594881723278E+00 -1.7994280812987E+00 + 63 6.2000000000000E-01 1.1942647325739E+00 -1.4403280396671E+00 -7.0031094399615E-01 6.1394248328618E+00 -2.2123694705289E+00 + 64 6.3000000000000E-01 1.1798274589116E+00 -1.4470245636440E+00 -6.3903412965832E-01 6.1152587944368E+00 -2.6199076885853E+00 + 65 6.4000000000000E-01 1.1653262796532E+00 -1.4531095954668E+00 -5.7801925808727E-01 6.0870458794464E+00 -3.0216860898588E+00 + 66 6.5000000000000E-01 1.1507672959511E+00 -1.4585859559326E+00 -5.1730650422703E-01 6.0548454314145E+00 -3.4173571651555E+00 + 67 6.6000000000000E-01 1.1361565787509E+00 -1.4634568645630E+00 -4.5693543236810E-01 6.0187202216805E+00 -3.8065829076372E+00 + 68 6.7000000000000E-01 1.1215001648356E+00 -1.4677259333281E+00 -3.9694496234965E-01 5.9787363527831E+00 -4.1890351445171E+00 + 69 6.8000000000000E-01 1.1068040529333E+00 -1.4713971600368E+00 -3.3737333674552E-01 5.9349631582571E+00 -4.5643958926217E+00 + 70 6.9000000000000E-01 1.0920741998939E+00 -1.4744749214049E+00 -2.7825808906830E-01 5.8874730992986E+00 -4.9323576736961E+00 + 71 7.0000000000000E-01 1.0773165169356E+00 -1.4769639658092E+00 -2.1963601302277E-01 5.8363416583828E+00 -5.2926237660310E+00 + 72 7.1000000000000E-01 1.0625368659656E+00 -1.4788694057403E+00 -1.6154313283743E-01 5.7816472298363E+00 -5.6449085232896E+00 + 73 7.2000000000000E-01 1.0477410559785E+00 -1.4801967099645E+00 -1.0401467470301E-01 5.7234710078456E+00 -5.9889376790462E+00 + 74 7.3000000000000E-01 1.0329348395333E+00 -1.4809516954049E+00 -4.7085039345803E-02 5.6618968718977E+00 -6.3244485094091E+00 + 75 7.4000000000000E-01 1.0181239093141E+00 -1.4811405187547E+00 9.2122242422278E-03 5.5970112696987E+00 -6.6511901195538E+00 + 76 7.5000000000000E-01 1.0033138947750E+00 -1.4807696678333E+00 6.4844443891162E-02 5.5289030979441E+00 -6.9689236321907E+00 + 77 7.6000000000000E-01 9.8851035887298E-01 -1.4798459526975E+00 1.1977984813874E-01 5.4576635810775E+00 -7.2774223802209E+00 + 78 7.7000000000000E-01 9.7371879489156E-01 -1.4783764965205E+00 1.7398758889481E-01 5.3833861482684E+00 -7.5764721407313E+00 + 79 7.8000000000000E-01 9.5894462335558E-01 -1.4763687262495E+00 2.2743776286438E-01 5.3061663086042E+00 -7.8658712082941E+00 + 80 7.9000000000000E-01 9.4419318904126E-01 -1.4738303630563E+00 2.8010143171668E-01 5.2261015247688E+00 -8.1454305398395E+00 + 81 8.0000000000000E-01 9.2946975808253E-01 -1.4707694125917E+00 3.3195064098631E-01 5.1432910856033E+00 -8.4149739757050E+00 + 82 8.1000000000000E-01 9.1477951517570E-01 -1.4671941550582E+00 3.8295843768987E-01 5.0578359771631E+00 -8.6743382313085E+00 + 83 8.2000000000000E-01 9.0012756088432E-01 -1.4631131351118E+00 4.3309888665423E-01 4.9698387538315E+00 -8.9233730568343E+00 + 84 8.3000000000000E-01 8.8551890904575E-01 -1.4585351516083E+00 4.8234708554104E-01 4.8794034065229E+00 -9.1619412132101E+00 + 85 8.4000000000000E-01 8.7095848428107E-01 -1.4534692472049E+00 5.3067917856884E-01 4.7866352337446E+00 -9.3899186074867E+00 + 86 8.5000000000000E-01 8.5645111960962E-01 -1.4479246978315E+00 5.7807236892071E-01 4.6916407075889E+00 -9.6071943195423E+00 + 87 8.6000000000000E-01 8.4200155416937E-01 -1.4419110020446E+00 6.2450492983877E-01 4.5945273459587E+00 -9.8136707386755E+00 + 88 8.7000000000000E-01 8.2761443104434E-01 -1.4354378702769E+00 6.6995621439617E-01 4.4954035774760E+00 -1.0009262901382E+01 + 89 8.8000000000000E-01 8.1329429520000E-01 -1.4285152139951E+00 7.1440666397205E-01 4.3943786107946E+00 -1.0193899142129E+01 + 90 8.9000000000000E-01 7.9904559152745E-01 -1.4211531347803E+00 7.5783781539448E-01 4.2915622981341E+00 -1.0367522834581E+01 + 91 9.0000000000000E-01 7.8487266299715E-01 -1.4133619133432E+00 8.0023230676437E-01 4.1870650464358E+00 -1.0530087566461E+01 + 92 9.1000000000000E-01 7.7077974892275E-01 -1.4051519984884E+00 8.4157388206348E-01 4.0809976072299E+00 -1.0681548881640E+01 + 93 9.2000000000000E-01 7.5677098333560E-01 -1.3965339960368E+00 8.8184739464459E-01 3.9734709029555E+00 -1.0821926828825E+01 + 94 9.3000000000000E-01 7.4285039346990E-01 -1.3875186577210E+00 9.2103880763720E-01 3.8645963250505E+00 -1.0951152913728E+01 + 95 9.4000000000000E-01 7.2902189835932E-01 -1.3781168700829E+00 9.5913519772468E-01 3.7544848299174E+00 -1.1069286307147E+01 + 96 9.5000000000000E-01 7.1528930754442E-01 -1.3683396433438E+00 9.9612475156787E-01 3.6432475495151E+00 -1.1176322110320E+01 + 97 9.6000000000000E-01 7.0165631989138E-01 -1.3581981003080E+00 1.0319967654119E+00 3.5309952686164E+00 -1.1272293267489E+01 + 98 9.7000000000000E-01 6.8812652252161E-01 -1.3477034652830E+00 1.0667416417776E+00 3.4178384220881E+00 -1.1357243505118E+01 + 99 9.8000000000000E-01 6.7470338985195E-01 -1.3368670530374E+00 1.1003508851838E+00 3.3038869543487E+00 -1.1431227537555E+01 + 100 9.9000000000000E-01 6.6139028274509E-01 -1.3257002578068E+00 1.1328170966729E+00 3.1892502052820E+00 -1.1494311763554E+01 + 101 1.0000000000000E+00 6.4819044776961E-01 -1.3142145423609E+00 1.1641339671719E+00 3.0740367928508E+00 -1.1546574204920E+01 + 102 1.0100000000000E+00 6.3510701656899E-01 -1.3024214271426E+00 1.1942962696929E+00 2.9583544977009E+00 -1.1588104089860E+01 + 103 1.0200000000000E+00 6.2214300533889E-01 -1.2903324794911E+00 1.2232998504103E+00 2.8423101526091E+00 -1.1619001844513E+01 + 104 1.0300000000000E+00 6.0930131441162E-01 -1.2779593029596E+00 1.2511416186225E+00 2.7260095319525E+00 -1.1639378615051E+01 + 105 1.0400000000000E+00 5.9658472794701E-01 -1.2653135267382E+00 1.2778195356378E+00 2.6095572455443E+00 -1.1649356149699E+01 + 106 1.0500000000000E+00 5.8399591372846E-01 -1.2524067951944E+00 1.3033326026028E+00 2.4930566342153E+00 -1.1649066404820E+01 + 107 1.0600000000000E+00 5.7153742306290E-01 -1.2392507575395E+00 1.3276808473051E+00 2.3766096685538E+00 -1.1638651471065E+01 + 108 1.0700000000000E+00 5.5921169078346E-01 -1.2258570576330E+00 1.3508653099777E+00 2.2603168544346E+00 -1.1618263283659E+01 + 109 1.0800000000000E+00 5.4702103535342E-01 -1.2122373239308E+00 1.3728880281398E+00 2.1442771165580E+00 -1.1588060844411E+01 + 110 1.0900000000000E+00 5.3496765906973E-01 -1.1984031595967E+00 1.3937520205356E+00 2.0285877672565E+00 -1.1548219893297E+01 + 111 1.1000000000000E+00 5.2305364836484E-01 -1.1843661327693E+00 1.4134612698670E+00 1.9133442963182E+00 -1.1498909010785E+01 + 112 1.1100000000000E+00 5.1128097420478E-01 -1.1701377670143E+00 1.4320207055856E+00 1.7986404802786E+00 -1.1440327876889E+01 + 113 1.1200000000000E+00 4.9965149258191E-01 -1.1557295319490E+00 1.4494361842212E+00 1.6845680321300E+00 -1.1372661958010E+01 + 114 1.1300000000000E+00 4.8816694510050E-01 -1.1411528340692E+00 1.4657144706643E+00 1.5712168385768E+00 -1.1296116805013E+01 + 115 1.1400000000000E+00 4.7682895965296E-01 -1.1264190077636E+00 1.4808632176305E+00 1.4586745707864E+00 -1.1210908214324E+01 + 116 1.1500000000000E+00 4.6563905118500E-01 -1.1115393065453E+00 1.4948909442409E+00 1.3470268756449E+00 -1.1117242067889E+01 + 117 1.1600000000000E+00 4.5459862254732E-01 -1.0965248944890E+00 1.5078070151649E+00 1.2363571162007E+00 -1.1015356972754E+01 + 118 1.1700000000000E+00 4.4370896543191E-01 -1.0813868378945E+00 1.5196216170896E+00 1.1267464360975E+00 -1.0905465779494E+01 + 119 1.1800000000000E+00 4.3297126139054E-01 -1.0661360971731E+00 1.5303457370680E+00 1.0182736316360E+00 -1.0787822805749E+01 + 120 1.1900000000000E+00 4.2238658293323E-01 -1.0507835189688E+00 1.5399911374800E+00 9.1101507741148E-01 -1.0662653284315E+01 + 121 1.2000000000000E+00 4.1195589470432E-01 -1.0353398285201E+00 1.5485703331655E+00 8.0504480074865E-01 -1.0530212930972E+01 + 122 1.2100000000000E+00 4.0168005473375E-01 -1.0198156222595E+00 1.5560965660613E+00 7.0043421527403E-01 -1.0390753382382E+01 + 123 1.2200000000000E+00 3.9155981576101E-01 -1.0042213606706E+00 1.5625837800369E+00 5.9725231150222E-01 -1.0244521978801E+01 + 124 1.2300000000000E+00 3.8159582662935E-01 -9.8856736139100E-01 1.5680465960173E+00 4.9556543859736E-01 -1.0091790335811E+01 + 125 1.2400000000000E+00 3.7178863374764E-01 -9.7286379257650E-01 1.5725002850262E+00 3.9543734522005E-01 -9.9328088937378E+00 + 126 1.2500000000000E+00 3.6213868261726E-01 -9.5712066652710E-01 1.5759607429574E+00 2.9692916957534E-01 -9.7678538373085E+00 + 127 1.2600000000000E+00 3.5264631942145E-01 -9.4134783357364E-01 1.5784444630683E+00 2.0009930248142E-01 -9.5971893395287E+00 + 128 1.2700000000000E+00 3.4331179267444E-01 -9.2555497623816E-01 1.5799685095823E+00 1.0500351390851E-01 -9.4210855645841E+00 + 129 1.2800000000000E+00 3.3413525492763E-01 -9.0975160365794E-01 1.5805504905402E+00 1.1694790882204E-02 -9.2398216434649E+00 + 130 1.2900000000000E+00 3.2511676453016E-01 -8.9394704628639E-01 1.5802085300942E+00 -7.9776613450617E-02 -9.0536663075544E+00 + 131 1.3000000000000E+00 3.1625628744110E-01 -8.7815045086801E-01 1.5789612414529E+00 -1.6936316000394E-01 -8.8628984284406E+00 + 132 1.3100000000000E+00 3.0755369909055E-01 -8.6237077568464E-01 1.5768276990792E+00 -2.5702014124578E-01 -8.6677980463722E+00 + 133 1.3200000000000E+00 2.9900878628686E-01 -8.4661678608478E-01 1.5738274107364E+00 -3.4270558371076E-01 -8.4686367313098E+00 + 134 1.3300000000000E+00 2.9062124916715E-01 -8.3089705028592E-01 1.5699802901989E+00 -4.2638028136257E-01 -8.2656969360440E+00 + 135 1.3400000000000E+00 2.8239070318848E-01 -8.1521993545469E-01 1.5653066291555E+00 -5.0800785589430E-01 -8.0592566979542E+00 + 136 1.3500000000000E+00 2.7431668115677E-01 -7.9959360406806E-01 1.5598270693172E+00 -5.8755465191348E-01 -7.8495880230315E+00 + 137 1.3600000000000E+00 2.6639863529074E-01 -7.8402601054848E-01 1.5535625752552E+00 -6.6498979984012E-01 -7.6369737946392E+00 + 138 1.3700000000000E+00 2.5863593931817E-01 -7.6852489817640E-01 1.5465344060915E+00 -7.4028520552395E-01 -7.4216832808524E+00 + 139 1.3800000000000E+00 2.5102789060154E-01 -7.5309779628099E-01 1.5387640886161E+00 -8.1341546454504E-01 -7.2039922216271E+00 + 140 1.3900000000000E+00 2.4357371229050E-01 -7.3775201769940E-01 1.5302733896451E+00 -8.8435795889309E-01 -6.9841737079840E+00 + 141 1.4000000000000E+00 2.3627255549833E-01 -7.2249465651495E-01 1.5210842888158E+00 -9.5309273022518E-01 -6.7624926436418E+00 + 142 1.4100000000000E+00 2.2912350149968E-01 -7.0733258606074E-01 1.5112189519964E+00 -1.0196025029387E+00 -6.5392187748928E+00 + 143 1.4200000000000E+00 2.2212556394691E-01 -6.9227245719243E-01 1.5006997043783E+00 -1.0838726769096E+00 -6.3146161476731E+00 + 144 1.4300000000000E+00 2.1527769110243E-01 -6.7732069682738E-01 1.4895490040600E+00 -1.1458912560944E+00 -6.0889426277615E+00 + 145 1.4400000000000E+00 2.0857876808426E-01 -6.6248350674522E-01 1.4777894162423E+00 -1.2056488256982E+00 -5.8624577960781E+00 + 146 1.4500000000000E+00 2.0202761912235E-01 -6.4776686264577E-01 1.4654435873009E+00 -1.2631385519135E+00 -5.6354147625563E+00 + 147 1.4600000000000E+00 1.9562300982300E-01 -6.3317651346561E-01 1.4525342194549E+00 -1.3183560860036E+00 -5.4080611939798E+00 + 148 1.4700000000000E+00 1.8936364943888E-01 -6.1871798094260E-01 1.4390840460230E+00 -1.3712995684193E+00 -5.1806451545129E+00 + 149 1.4800000000000E+00 1.8324819314215E-01 -6.0439655942980E-01 1.4251158065945E+00 -1.4219695777781E+00 -4.9534056397449E+00 + 150 1.4900000000000E+00 1.7727524429823E-01 -5.9021731595271E-01 1.4106522231694E+00 -1.4703690548724E+00 -4.7265780535847E+00 + 151 1.5000000000000E+00 1.7144335673779E-01 -5.7618509050313E-01 1.3957159765599E+00 -1.5165032895026E+00 -4.5003954738717E+00 + 152 1.5100000000000E+00 1.6575103702466E-01 -5.6230449656774E-01 1.3803296831556E+00 -1.5603798656429E+00 -4.2750830686398E+00 + 153 1.5200000000000E+00 1.6019674671724E-01 -5.4857992188581E-01 1.3645158723518E+00 -1.6020085829936E+00 -4.0508601522995E+00 + 154 1.5300000000000E+00 1.5477890462131E-01 -5.3501552942908E-01 1.3482969646523E+00 -1.6414014243779E+00 -3.8279437317714E+00 + 155 1.5400000000000E+00 1.4949588903185E-01 -5.2161525859917E-01 1.3316952499524E+00 -1.6785725079989E+00 -3.6065422312265E+00 + 156 1.5500000000000E+00 1.4434603996188E-01 -5.0838282663932E-01 1.3147328667053E+00 -1.7135379947372E+00 -3.3868582455562E+00 + 157 1.5600000000000E+00 1.3932766135615E-01 -4.9532173024962E-01 1.2974317816707E+00 -1.7463160622392E+00 -3.1690908438398E+00 + 158 1.5700000000000E+00 1.3443902328762E-01 -4.8243524740454E-01 1.2798137699874E+00 -1.7769268344439E+00 -2.9534301002464E+00 + 159 1.5800000000000E+00 1.2967836413483E-01 -4.6972643936462E-01 1.2619003962018E+00 -1.8053923012996E+00 -2.7400602322619E+00 + 160 1.5900000000000E+00 1.2504389273822E-01 -4.5719815287497E-01 1.2437129958022E+00 -1.8317362741375E+00 -2.5291606641850E+00 + 161 1.6000000000000E+00 1.2053379053347E-01 -4.4485302254602E-01 1.2252726573224E+00 -1.8559843222063E+00 -2.3209031805689E+00 + 162 1.6100000000000E+00 1.1614621366030E-01 -4.3269347340955E-01 1.2066002051333E+00 -1.8781636917281E+00 -2.1154516393961E+00 + 163 1.6200000000000E+00 1.1187929504468E-01 -4.2072172364317E-01 1.1877161830693E+00 -1.8983032382666E+00 -1.9129648439998E+00 + 164 1.6300000000000E+00 1.0773114645315E-01 -4.0893978745490E-01 1.1686408385513E+00 -1.9164333791725E+00 -1.7135950230295E+00 + 165 1.6400000000000E+00 1.0369986051739E-01 -3.9734947812468E-01 1.1493941073515E+00 -1.9325860075445E+00 -1.5174855937012E+00 + 166 1.6500000000000E+00 9.9783512727693E-02 -3.8595241119286E-01 1.1299955992759E+00 -1.9467944177431E+00 -1.3247739148143E+00 + 167 1.6600000000000E+00 9.5980163393853E-02 -3.7475000778913E-01 1.1104645843960E+00 -1.9590932503015E+00 -1.1355913650084E+00 + 168 1.6700000000000E+00 9.2287859572027E-02 -3.6374349809608E-01 1.0908199799463E+00 -1.9695184200519E+00 -9.5006110350307E-01 + 169 1.6800000000000E+00 8.8704636956375E-02 -3.5293392493987E-01 1.0710803379786E+00 -1.9781070323778E+00 -7.6829855044162E-01 + 170 1.6900000000000E+00 8.5228521734165E-02 -3.4232214750048E-01 1.0512638338379E+00 -1.9848973176281E+00 -5.9041374362981E-01 + 171 1.7000000000000E+00 8.1857532403220E-02 -3.3190884513384E-01 1.0313882551623E+00 -1.9899285751245E+00 -4.1650912627035E-01 + 172 1.7100000000000E+00 7.8589681550589E-02 -3.2169452130135E-01 1.0114709916086E+00 -1.9932410813144E+00 -2.4667854087827E-01 + 173 1.7200000000000E+00 7.5422977591439E-02 -3.1167950759703E-01 9.9152902551215E-01 -1.9948760221004E+00 -8.1010574128590E-02 + 174 1.7300000000000E+00 7.2355426467216E-02 -3.0186396786518E-01 9.7157892299543E-01 -1.9948754402146E+00 8.0413336219593E-02 + 175 1.7400000000000E+00 6.9385033302185E-02 -2.9224790240445E-01 9.5163682582611E-01 -1.9932821464075E+00 2.3752021007458E-01 + 176 1.7500000000000E+00 6.6509804017551E-02 -2.8283115224812E-01 9.3171844414450E-01 -1.9901396501941E+00 3.9024311019480E-01 + 177 1.7600000000000E+00 6.3727746902412E-02 -2.7361340351444E-01 9.1183904972685E-01 -1.9854921010081E+00 5.3852108581115E-01 + 178 1.7700000000000E+00 6.1036874140891E-02 -2.6459419182126E-01 8.9201346995624E-01 -1.9793842196507E+00 6.8230198375055E-01 + 179 1.7800000000000E+00 5.8435203294826E-02 -2.5577290675696E-01 8.7225608247849E-01 -1.9718612082262E+00 8.2153920065807E-01 + 180 1.7900000000000E+00 5.5920758741501E-02 -2.4714879640142E-01 8.5258081075587E-01 -1.9629687185842E+00 9.5619137756025E-01 + 181 1.8000000000000E+00 5.3491573065949E-02 -2.3872097188814E-01 8.3300111970085E-01 -1.9527527643004E+00 1.0862288868981E+00 + 182 1.8100000000000E+00 5.1145688407437E-02 -2.3048841200836E-01 8.1353001278551E-01 -1.9412596192681E+00 1.2116235468230E+00 + 183 1.8200000000000E+00 4.8881157759756E-02 -2.2244996783547E-01 7.9418002940926E-01 -1.9285358493842E+00 1.3323507581198E+00 + 184 1.8300000000000E+00 4.6696046225181E-02 -2.1460436738102E-01 7.7496324212259E-01 -1.9146281933004E+00 1.4484016069627E+00 + 185 1.8400000000000E+00 4.4588432221699E-02 -2.0695022027038E-01 7.5589125590189E-01 -1.8995834260721E+00 1.5597708154162E+00 + 186 1.8500000000000E+00 4.2556408643479E-02 -1.9948602241731E-01 7.3697520776022E-01 -1.8834484074497E+00 1.6664502961615E+00 + 187 1.8600000000000E+00 4.0598083974621E-02 -1.9221016070966E-01 7.1822576560090E-01 -1.8662700375382E+00 1.7684446579602E+00 + 188 1.8700000000000E+00 3.8711583355897E-02 -1.8512091770152E-01 6.9965312892465E-01 -1.8480950867808E+00 1.8657680212233E+00 + 189 1.8800000000000E+00 3.6895049604747E-02 -1.7821647628587E-01 6.8126703027991E-01 -1.8289702035551E+00 1.9584334101200E+00 + 190 1.8900000000000E+00 3.5146644188525E-02 -1.7149492436197E-01 6.6307673631274E-01 -1.8089418767955E+00 2.0464613774133E+00 + 191 1.9000000000000E+00 3.3464548151192E-02 -1.6495425948253E-01 6.4509105005639E-01 -1.7880563454688E+00 2.1298788979036E+00 + 192 1.9100000000000E+00 3.1846962993640E-02 -1.5859239347738E-01 6.2731831353310E-01 -1.7663595635695E+00 2.2087170555042E+00 + 193 1.9200000000000E+00 3.0292111507914E-02 -1.5240715704846E-01 6.0976641085351E-01 -1.7438971482904E+00 2.2830121929708E+00 + 194 1.9300000000000E+00 2.8798238565660E-02 -1.4639630433116E-01 5.9244277187506E-01 -1.7207143257823E+00 2.3528057146223E+00 + 195 1.9400000000000E+00 2.7363611861144E-02 -1.4055751741655E-01 5.7535437633399E-01 -1.6968558878225E+00 2.4181432123083E+00 + 196 1.9500000000000E+00 2.5986522609259E-02 -1.3488841083007E-01 5.5850775839970E-01 -1.6723661479860E+00 2.4790748932676E+00 + 197 1.9600000000000E+00 2.4665286198991E-02 -1.2938653596269E-01 5.4190901169121E-01 -1.6472888939771E+00 2.5356555236391E+00 + 198 1.9700000000000E+00 2.3398242802821E-02 -1.2404938544920E-01 5.2556379476475E-01 -1.6216673458709E+00 2.5879437882615E+00 + 199 1.9800000000000E+00 2.2183757942631E-02 -1.1887439748990E-01 5.0947733696665E-01 -1.5955441181130E+00 2.6360021933676E+00 + 200 1.9900000000000E+00 2.1020223012692E-02 -1.1385896011180E-01 4.9365444469078E-01 -1.5689611807963E+00 2.6798970716035E+00 + 201 2.0000000000000E+00 1.9906055760358E-02 -1.0900041536524E-01 4.7809950800846E-01 -1.5419598221119E+00 2.7196984305048E+00 + 202 2.0100000000000E+00 1.8839700725129E-02 -1.0429606345245E-01 4.6281650766518E-01 -1.5145806131593E+00 2.7554796227605E+00 + 203 2.0200000000000E+00 1.7819629636791E-02 -9.9743166784438E-02 4.4780902241846E-01 -1.4868633757853E+00 2.7873170728304E+00 + 204 2.0300000000000E+00 1.6844341773353E-02 -9.5338953962790E-02 4.3308023667673E-01 -1.4588471529821E+00 2.8152902148469E+00 + 205 2.0400000000000E+00 1.5912364279554E-02 -9.1080623683866E-02 4.1863294843850E-01 -1.4305701782349E+00 2.8394814254095E+00 + 206 2.0500000000000E+00 1.5022252446731E-02 -8.6965348561842E-02 4.0446957753356E-01 -1.4020698479371E+00 2.8599756882697E+00 + 207 2.0600000000000E+00 1.4172589954875E-02 -8.2990278868151E-02 3.9059217411667E-01 -1.3733826967457E+00 2.8768603438530E+00 + 208 2.0700000000000E+00 1.3361989077717E-02 -7.9152546184770E-02 3.7700242739954E-01 -1.3445443746888E+00 2.8902249706888E+00 + 209 2.0800000000000E+00 1.2589090851725E-02 -7.5449266969028E-02 3.6370167461050E-01 -1.3155896252296E+00 2.9001612826716E+00 + 210 2.0900000000000E+00 1.1852565209902E-02 -7.1877546027777E-02 3.5069091015947E-01 -1.2865522647810E+00 2.9067629355327E+00 + 211 2.1000000000000E+00 1.1151111081309E-02 -6.8434479898925E-02 3.3797079500573E-01 -1.2574651646849E+00 2.9101252037201E+00 + 212 2.1100000000000E+00 1.0483456457232E-02 -6.5117160138399E-02 3.2554166618393E-01 -1.2283602362454E+00 2.9103448362263E+00 + 213 2.1200000000000E+00 9.8483584249774E-03 -6.1922676511149E-02 3.1340354647579E-01 -1.1992684163227E+00 2.9075199857132E+00 + 214 2.1300000000000E+00 9.2446031702210E-03 -5.8848120084760E-02 3.0155615422188E-01 -1.1702196536358E+00 2.9017500485710E+00 + 215 2.1400000000000E+00 8.6710059489323E-03 -5.5890586224235E-02 2.8999891326588E-01 -1.1412428981242E+00 2.8931353148545E+00 + 216 2.1500000000000E+00 8.1264110298397E-03 -5.3047177486877E-02 2.7873096297776E-01 -1.1123660930342E+00 2.8817768744654E+00 + 217 2.1600000000000E+00 7.6096916084515E-03 -5.0315006416576E-02 2.6775116836126E-01 -1.0836161670318E+00 2.8677765267102E+00 + 218 2.1700000000000E+00 7.1197496936417E-03 -4.7691198236638E-02 2.5705813023339E-01 -1.0550190278274E+00 2.8512365997552E+00 + 219 2.1800000000000E+00 6.6555159678170E-03 -4.5172893440502E-02 2.4665019545743E-01 -1.0265995583273E+00 2.8322596933625E+00 + 220 2.1900000000000E+00 6.2159496216885E-03 -4.2757250280019E-02 2.3652546719919E-01 -9.9838161468831E-01 2.8109485603194E+00 + 221 2.2000000000000E+00 5.8000381646738E-03 -4.0441447151059E-02 2.2668181520193E-01 -9.7038802519725E-01 2.7874059947800E+00 + 222 2.2100000000000E+00 5.4067972119572E-03 -3.8222684876344E-02 2.1711688606480E-01 -9.4264059058075E-01 2.7617346832142E+00 + 223 2.2200000000000E+00 5.0352702492347E-03 -3.6098188885532E-02 2.0782811350969E-01 -9.1516008598389E-01 2.7340370250974E+00 + 224 2.2300000000000E+00 4.6845283761723E-03 -3.4065211292781E-02 1.9881272862072E-01 -8.8796626466533E-01 2.7044149719760E+00 + 225 2.2400000000000E+00 4.3536700295986E-03 -3.2121032872090E-02 1.9006777003791E-01 -8.6107786310159E-01 2.6729699200657E+00 + 226 2.2500000000000E+00 4.0418206874539E-03 -3.0262964931009E-02 1.8159009409547E-01 -8.3451260707390E-01 2.6398025947742E+00 + 227 2.2600000000000E+00 3.7481325545072E-03 -2.8488351083284E-02 1.7337638489284E-01 -8.0828721896150E-01 2.6050129146658E+00 + 228 2.2700000000000E+00 3.4717842308493E-03 -2.6794568921173E-02 1.6542316428713E-01 -7.8241742668359E-01 2.5686998293871E+00 + 229 2.2800000000000E+00 3.2119803641614E-03 -2.5179031588304E-02 1.5772680178585E-01 -7.5691797394983E-01 2.5309612243674E+00 + 230 2.2900000000000E+00 2.9679512867472E-03 -2.3639189254148E-02 1.5028352433441E-01 -7.3180263136371E-01 2.4918938233324E+00 + 231 2.3000000000000E+00 2.7389526383080E-03 -2.2172530491189E-02 1.4308942598782E-01 -7.0708420847835E-01 2.4515930792301E+00 + 232 2.3100000000000E+00 2.5242649754274E-03 -2.0776583555984E-02 1.3614047745572E-01 -6.8277456725020E-01 2.4101530443789E+00 + 233 2.3200000000000E+00 2.3231933687214E-03 -1.9448917575476E-02 1.2943253550612E-01 -6.5888463651110E-01 2.3676662780044E+00 + 234 2.3300000000000E+00 2.1350669885921E-03 -1.8187143640007E-02 1.2296135222047E-01 -6.3542442732833E-01 2.3242237618682E+00 + 235 2.3400000000000E+00 1.9592386805112E-03 -1.6988915804565E-02 1.1672258409159E-01 -6.1240304917153E-01 2.2799148164707E+00 + 236 2.3500000000000E+00 1.7950845307437E-03 -1.5851931999866E-02 1.1071180095470E-01 -5.8982872698591E-01 2.2348270129303E+00 + 237 2.3600000000000E+00 1.6420034234052E-03 -1.4773934855003E-02 1.0492449474384E-01 -5.6770881910741E-01 2.1890460885211E+00 + 238 2.3700000000000E+00 1.4994165897265E-03 -1.3752712433434E-02 9.9356088065226E-02 -5.4604983596989E-01 2.1426558710378E+00 + 239 2.3800000000000E+00 1.3667671503830E-03 -1.2786098884187E-02 9.4001942579449E-02 -5.2485745956639E-01 2.0957382178721E+00 + 240 2.3900000000000E+00 1.2435196517301E-03 -1.1871975010221E-02 8.8857367186402E-02 -5.0413656339814E-01 2.0483729576790E+00 + 241 2.4000000000000E+00 1.1291595967604E-03 -1.1008268755958E-02 8.3917626007640E-02 -4.8389123306828E-01 2.0006378299697E+00 + 242 2.4100000000000E+00 1.0231929715781E-03 -1.0192955616015E-02 7.9177946160504E-02 -4.6412478749078E-01 1.9526084218751E+00 + 243 2.4200000000000E+00 9.2514576817581E-04 -9.4240589672737E-03 7.4633525315895E-02 -4.4483980066188E-01 1.9043581268415E+00 + 244 2.4300000000000E+00 8.3456350426317E-04 -8.6996503264653E-03 7.0279539037285E-02 -4.2603812378471E-01 1.8559581053637E+00 + 245 2.4400000000000E+00 7.5101074088066E-04 -8.0178495354843E-03 6.6111147896500E-02 -4.0772090775039E-01 1.8074772486374E+00 + 246 2.4500000000000E+00 6.7407059851474E-04 -7.3768248766636E-03 6.2123504362797E-02 -3.8988862606300E-01 1.7589821388302E+00 + 247 2.4600000000000E+00 6.0334427240186E-04 -6.7747931203178E-03 5.8311759460634E-02 -3.7254109806876E-01 1.7105370211959E+00 + 248 2.4700000000000E+00 5.3845054768284E-04 -6.2100195068755E-03 5.4671069193920E-02 -3.5567751244125E-01 1.6622037827564E+00 + 249 2.4800000000000E+00 4.7902531505410E-04 -5.6808176659450E-03 5.1196600734770E-02 -3.3929645084629E-01 1.6140419343717E+00 + 250 2.4900000000000E+00 4.2472108753699E-04 -5.1855494746767E-03 4.7883538374360E-02 -3.2339591178496E-01 1.5661085960805E+00 + 251 2.5000000000000E+00 3.7520651895314E-04 -4.7226248578139E-03 4.4727089234787E-02 -3.0797333456292E-01 1.5184584861135E+00 + 252 2.5100000000000E+00 3.3016592468049E-04 -4.2905015318261E-03 4.1722488740976E-02 -2.9302562333965E-01 1.4711439134446E+00 + 253 2.5200000000000E+00 2.8929880524288E-04 -3.8876846955234E-03 3.8865005851497E-02 -2.7854917123812E-01 1.4242147768838E+00 + 254 2.5300000000000E+00 2.5231937324581E-04 -3.5127266695696E-03 3.6149948048501E-02 -2.6453988443953E-01 1.3777185685088E+00 + 255 2.5400000000000E+00 2.1895608416211E-04 -3.1642264873008E-03 3.3572666086873E-02 -2.5099320619910E-01 1.3317003814595E+00 + 256 2.5500000000000E+00 1.8895117144916E-04 -2.8408294392521E-03 3.1128558503699E-02 -2.3790414080385E-01 1.2862029181630E+00 + 257 2.5600000000000E+00 1.6206018643583E-04 -2.5412265737847E-03 2.8813075888731E-02 -2.2526727741572E-01 1.2412665028959E+00 + 258 2.5700000000000E+00 1.3805154341336E-04 -2.2641541561957E-03 2.6621724916839E-02 -2.1307681377456E-01 1.1969291008124E+00 + 259 2.5800000000000E+00 1.1670607033894E-04 -2.0083930886933E-03 2.4550072144668E-02 -2.0132657967502E-01 1.1532263394476E+00 + 260 2.5900000000000E+00 9.7816565517456E-05 -1.7727682935673E-03 2.2593747573651E-02 -1.9001006021816E-01 1.1101915331483E+00 + 261 2.6000000000000E+00 8.1187360629182E-05 -1.5561480618892E-03 2.0748447981729E-02 -1.7912041882503E-01 1.0678557087812E+00 + 262 2.6100000000000E+00 6.6633890437644E-05 -1.3574433700496E-03 1.9009940026202E-02 -1.6865051995857E-01 1.0262476363267E+00 + 263 2.6200000000000E+00 5.3982269473916E-05 -1.1756071663840E-03 1.7374063121027E-02 -1.5859295152849E-01 9.8539386274447E-01 + 264 2.6300000000000E+00 4.3068876002626E-05 -1.0096336301499E-03 1.5836732091834E-02 -1.4894004693902E-01 9.4531874806289E-01 + 265 2.6400000000000E+00 3.3739943527935E-05 -8.5855740505562E-04 1.4393939612209E-02 -1.3968390676892E-01 9.0604450383849E-01 + 266 2.6500000000000E+00 2.5851160071999E-05 -7.2145280947983E-04 1.3041758425257E-02 -1.3081642005655E-01 8.6759123378856E-01 + 267 2.6600000000000E+00 1.9267275472602E-05 -5.9743302556248E-04 1.1776343354273E-02 -1.2232928516264E-01 8.2997697703508E-01 + 268 2.6700000000000E+00 1.3861716879640E-05 -4.8564926921110E-04 1.0593933107046E-02 -1.1421403019078E-01 7.9321775351712E-01 + 269 2.6800000000000E+00 9.5162126340516E-06 -3.8528994306319E-04 9.4908518782935E-03 -1.0646203294501E-01 7.5732761151340E-01 + 270 2.6900000000000E+00 6.1204247064436E-06 -2.9557977444797E-04 8.4635107548268E-03 -9.9064540399804E-02 7.2231867692369E-01 + 271 2.7000000000000E+00 3.5715898106727E-06 -2.1577894022943E-04 7.5084089286095E-03 -9.2012687670573E-02 6.8820120419921E-01 + 272 2.7100000000000E+00 1.7741693319294E-06 -1.4518218047052E-04 6.6221347226483E-03 -8.5297516468698E-02 6.5498362859397E-01 + 273 2.7200000000000E+00 6.3950817107885E-07 -8.3117902770427E-05 5.8013664349292E-03 -7.8909993024394E-02 6.2267262007281E-01 + 274 2.7300000000000E+00 8.5502571664075E-08 -2.8947279005480E-05 5.0428730059204E-03 -7.2841025466037E-02 5.9127313856731E-01 + 275 2.7400000000000E+00 3.6277025349434E-08 1.7936663694881E-05 4.3435145149897E-03 -6.7081480638155E-02 5.6078849026009E-01 + 276 2.7500000000000E+00 4.2187028044418E-07 5.8109956133464E-05 3.7002425115215E-03 -6.1622200353654E-02 5.3122038483365E-01 + 277 2.7600000000000E+00 1.1779304947142E-06 9.2118602748695E-05 3.1101001863818E-03 -5.6454017070388E-02 5.0256899345871E-01 + 278 2.7700000000000E+00 2.2454195617136E-06 1.2047949821446E-04 2.5702223894963E-03 -5.1567768981605E-02 4.7483300765741E-01 + 279 2.7800000000000E+00 3.5703265870939E-06 1.4368134353045E-04 2.0778354995239E-03 -4.6954314516627E-02 4.4800969875770E-01 + 280 2.7900000000000E+00 5.1033905291551E-06 1.6218556004410E-04 1.6302571514691E-03 -4.2604546243098E-02 4.2209497770143E-01 + 281 2.8000000000000E+00 6.7998319588576E-06 1.7642720008051E-04 1.2248958282871E-03 -3.8509404170294E-02 3.9708345519803E-01 + 282 2.8100000000000E+00 8.6190938988892E-06 1.8681585286050E-04 8.5925032245936E-04 -3.4659888450865E-02 3.7296850205086E-01 + 283 2.8200000000000E+00 1.0524591704802E-05 1.9373654434673E-04 5.3090907357598E-04 -3.1047071476410E-02 3.4974230965327E-01 + 284 2.8300000000000E+00 1.2483471895081E-05 1.9755062994663E-04 2.3754938797210E-04 -2.7662109370121E-02 3.2739595045434E-01 + 285 2.8400000000000E+00 1.4466379879290E-05 1.9859667878442E-04 -2.3063453520238E-05 -2.4496252874168E-02 3.0591943817479E-01 + 286 2.8500000000000E+00 1.6447236476898E-05 1.9719134854331E-04 -2.5307719369041E-04 -2.1540857636756E-02 2.8530178779958E-01 + 287 2.8600000000000E+00 1.8403023130710E-05 1.9363024984240E-04 -4.5455369697839E-04 -1.8787393901863E-02 2.6553107520436E-01 + 288 2.8700000000000E+00 2.0313575716565E-05 1.8818879909490E-04 -6.2947014135322E-04 -1.6227455602923E-02 2.4659449635825E-01 + 289 2.8800000000000E+00 2.2161386807565E-05 1.8112305909434E-04 -7.7972029828242E-04 -1.3852768868892E-02 2.2847842598500E-01 + 290 2.8900000000000E+00 2.3931416291906E-05 1.7267056629172E-04 -9.0711589472648E-04 -1.1655199945754E-02 2.1116847549794E-01 + 291 2.9000000000000E+00 2.5610910184600E-05 1.6305114413361E-04 -1.0133880515431E-03 -9.6267625432406E-03 1.9464955020976E-01 + 292 2.9100000000000E+00 2.7189227503243E-05 1.5246770163579E-04 -1.1001887925010E-03 -7.7596246133254E-03 1.7890590570881E-01 + 293 2.9200000000000E+00 2.8657675054923E-05 1.4110701651014E-04 -1.1690926182031E-03 -6.0461145689171E-03 1.6392120333558E-01 + 294 2.9300000000000E+00 3.0009349968012E-05 1.2914050232301E-04 -1.2215981395921E-03 -4.4787269535898E-03 1.4967856468580E-01 + 295 2.9400000000000E+00 3.1238989822376E-05 1.1672495894157E-04 -1.2591297652293E-03 -3.0501275701933E-03 1.3616062504795E-01 + 296 2.9500000000000E+00 3.2342830189171E-05 1.0400330596831E-04 -1.2830394374447E-03 -1.7531580820802E-03 1.2334958572471E-01 + 297 2.9600000000000E+00 3.3318469425351E-05 9.1105298501214E-05 -1.2946084116937E-03 -5.8084009586571E-04 1.1122726513408E-01 + 298 2.9700000000000E+00 3.4164740531041E-05 7.8148224962602E-05 -1.2950490743383E-03 4.7362125993468E-04 9.9775148676628E-02 + 299 2.9800000000000E+00 3.4881589895869E-05 6.5237586563375E-05 -1.2855067937209E-03 1.4168342484898E-03 8.8974437299584E-02 + 300 2.9900000000000E+00 3.5469962747265E-05 5.2467758083370E-05 -1.2670617995948E-03 2.2552179176488E-03 7.8806094718609E-02 + 301 3.0000000000000E+00 3.5931695110032E-05 3.9922629801437E-05 -1.2407310865144E-03 2.9949999576789E-03 6.9250893262846E-02 + 302 3.0100000000000E+00 3.6269412092784E-05 2.7676230193912E-05 -1.2074703360410E-03 3.6422150109003E-03 6.0289458246075E-02 + 303 3.0200000000000E+00 3.6486432301835E-05 1.5793329450011E-05 -1.1681758540675E-03 4.2027034169560E-03 5.1902310875251E-02 + 304 3.0300000000000E+00 3.6586678195794E-05 4.3300234425653E-06 -1.1236865181519E-03 4.6821103802887E-03 4.4069909646391E-02 + 305 3.0400000000000E+00 3.6574592180600E-05 -6.6657017127098E-06 -1.0747857314900E-03 5.0858855433598E-03 3.6772690213416E-02 + 306 3.0500000000000E+00 3.6455058253489E-05 -1.7153424718918E-05 -1.0222033789380E-03 5.4192829513493E-03 2.9991103703235E-02 + 307 3.0600000000000E+00 3.6233328997685E-05 -2.7099763681288E-05 -9.6661778162067E-04 5.6873613917301E-03 2.3705653445458E-02 + 308 3.0700000000000E+00 3.5914957734801E-05 -3.6477870216403E-05 -9.0865764634774E-04 5.8949850933274E-03 1.7896930095752E-02 + 309 3.0800000000000E+00 3.5505735636732E-05 -4.5266943041208E-05 -8.4890400615620E-04 6.0468247685266E-03 1.2545645155931E-02 + 310 3.0900000000000E+00 3.5011633608268E-05 -5.3451760856797E-05 -7.8789214907659E-04 6.1473589825358E-03 7.6326628826892E-03 + 311 3.1000000000000E+00 3.4438748739404E-05 -6.1022234522766E-05 -7.2611353120434E-04 6.2008758337343E-03 3.1390305680064E-03 + 312 3.1100000000000E+00 3.3793255147858E-05 -6.7972978177858E-05 -6.6401767203950E-04 6.2114749288156E-03 -9.5399278691643E-04 + 313 3.1200000000000E+00 3.3081359006916E-05 -7.4302899315636E-05 -6.0201402803016E-04 6.1830696361837E-03 -4.6649094513372E-03 + 314 3.1300000000000E+00 3.2309257589171E-05 -8.0014807375629E-05 -5.4047384290522E-04 6.1193896019401E-03 -8.0119575459724E-03 + 315 3.1400000000000E+00 3.1483102122347E-05 -8.5115040799295E-05 -4.7973197100538E-04 6.0239835115098E-03 -1.1013087228243E-02 + 316 3.1500000000000E+00 3.0608964292982E-05 -8.9613112101640E-05 -4.2008867234881E-04 5.9002220818214E-03 -1.3685938468503E-02 + 317 3.1600000000000E+00 2.9692806202411E-05 -9.3521370799033E-05 -3.6181137627437E-04 5.7513012676608E-03 -1.6047820411128E-02 + 318 3.1700000000000E+00 2.8740453611805E-05 -9.6854683767022E-05 -3.0513641232697E-04 5.5802456667059E-03 -1.8115692297375E-02 + 319 3.1800000000000E+00 2.7757572293747E-05 -9.9630132761968E-05 -2.5027070595750E-04 5.3899121073151E-03 -1.9906145951309E-02 + 320 3.1900000000000E+00 2.6749647326022E-05 -1.0186672870167E-04 -1.9739343759678E-04 5.1829934040342E-03 -2.1435389771503E-02 + 321 3.2000000000000E+00 2.5721965161179E-05 -1.0358514235145E-04 -1.4665766340034E-04 4.9620222657085E-03 -2.2719234208360E-02 + 322 3.2100000000000E+00 2.4679598305286E-05 -1.0480745102355E-04 -9.8191896112571E-05 4.7293753412249E-03 -2.3773078715294E-02 + 323 3.2200000000000E+00 2.3627392457666E-05 -1.0555690087037E-04 -5.2101645031464E-05 4.4872773891599E-03 -2.4611900131958E-02 + 324 3.2300000000000E+00 2.2569955942239E-05 -1.0585768438226E-04 -8.4709134506476E-06 4.2378055555951E-03 -2.5250242483069E-02 + 325 3.2400000000000E+00 2.1511651301722E-05 -1.0573473262587E-04 3.2636346818451E-05 3.9828937480883E-03 -2.5702208149184E-02 + 326 3.2500000000000E+00 2.0456588882665E-05 -1.0521352182729E-04 7.1174825497628E-05 3.7243370900183E-03 -2.5981450370144E-02 + 327 3.2600000000000E+00 1.9408622302430E-05 -1.0431989381129E-04 1.0711648831291E-04 3.4637964448858E-03 -2.6101167042104E-02 + 328 3.2700000000000E+00 1.8371345624078E-05 -1.0307988988654E-04 1.4044925752788E-04 3.2028029945510E-03 -2.6074095777077E-02 + 329 3.2800000000000E+00 1.7348092149909E-05 -1.0151959768082E-04 1.7117573791116E-04 2.9427628627578E-03 -2.5912510175048E-02 + 330 3.2900000000000E+00 1.6341934658617E-05 -9.9665010495679E-05 1.9931198971738E-04 2.6849617677366E-03 -2.5628217283444E-02 + 331 3.3000000000000E+00 1.5355687015651E-05 -9.7541898692548E-05 2.2488634765998E-04 2.4305696970745E-03 -2.5232556183942E-02 + 332 3.3100000000000E+00 1.4391906982081E-05 -9.5175692655038E-05 2.4793828734877E-04 2.1806455883222E-03 -2.4736397683587E-02 + 333 3.3200000000000E+00 1.3452900169136E-05 -9.2591376859439E-05 2.6851733785582E-04 1.9361420105196E-03 -2.4150145051734E-02 + 334 3.3300000000000E+00 1.2540724965637E-05 -8.9813394572095E-05 2.8668204172363E-04 1.6979098300725E-03 -2.3483735751164E-02 + 335 3.3400000000000E+00 1.1657198401427E-05 -8.6865562734587E-05 3.0249896084719E-04 1.4667028577907E-03 -2.2746644125902E-02 + 336 3.3500000000000E+00 1.0803902777679E-05 -8.3770996529812E-05 3.1604172935448E-04 1.2431824610786E-03 -2.1947885004094E-02 + 337 3.3600000000000E+00 9.9821930411895E-06 -8.0552043225412E-05 3.2739015174828E-04 1.0279221393991E-03 -2.1096018160164E-02 + 338 3.3700000000000E+00 9.1932047390248E-06 -7.7230224764027E-05 3.3662934721232E-04 8.2141204701065E-04 -2.0199153607271E-02 + 339 3.3800000000000E+00 8.4378625424945E-06 -7.3826188736391E-05 3.4384893824622E-04 6.2406346288529E-04 -1.9264957662120E-02 + 340 3.3900000000000E+00 7.7168891842009E-06 -7.0359667187500E-05 3.4914228427496E-04 4.3621319236747E-04 -1.8300659724440E-02 + 341 3.4000000000000E+00 7.0308148066210E-06 -6.6849442932416E-05 3.5260575836555E-04 2.5812790152707E-04 -1.7313059740177E-02 + 342 3.4100000000000E+00 6.3799865753804E-06 -6.3313322818904E-05 3.5433806742659E-04 9.0008369799932E-05 -1.6308536293448E-02 + 343 3.4200000000000E+00 5.7645785625453E-06 -5.9768117652469E-05 3.5443961403759E-04 -6.8006337367219E-05 -1.5293055287299E-02 + 344 3.4300000000000E+00 5.1846017645965E-06 -5.6229628216133E-05 3.5301189999910E-04 -2.1583478931153E-04 -1.4272179165616E-02 + 345 3.4400000000000E+00 4.6399142645263E-06 -5.2712637135162E-05 3.5015696981352E-04 -3.5344920192004E-04 -1.3251076635358E-02 + 346 3.4500000000000E+00 4.1302314163461E-06 -4.9230906024555E-05 3.4597689389866E-04 -4.8087155251978E-04 -1.2234532834980E-02 + 347 3.4600000000000E+00 3.6551360627037E-06 -4.5797177696931E-05 3.4057328984195E-04 -5.9816979511587E-04 -1.1226959918590E-02 + 348 3.4700000000000E+00 3.2140886796265E-06 -4.2423182886471E-05 3.3404688121297E-04 -7.0545418648795E-04 -1.0232407994811E-02 + 349 3.4800000000000E+00 2.8064374574709E-06 -3.9119651283989E-05 3.2649709236349E-04 -8.0287372047381E-04 -9.2545763953662E-03 + 350 3.4900000000000E+00 2.4314282298169E-06 -3.5896326371121E-05 3.1802167847022E-04 -8.9061267891499E-04 -8.2968252201810E-03 + 351 3.5000000000000E+00 2.0882142550042E-06 -3.2761983853537E-05 3.0871638937554E-04 -9.6888729704282E-04 -7.3621871290437E-03 + 352 3.5100000000000E+00 1.7758657815251E-06 -2.9724453229555E-05 2.9867466625305E-04 -1.0379425497453E-03 -6.4533793326832E-03 + 353 3.5200000000000E+00 1.4933793950879E-06 -2.6790642284224E-05 2.8798736977079E-04 -1.0980490571367E-03 -5.5728157551936E-03 + 354 3.5300000000000E+00 1.2396870993934E-06 -2.3966564111014E-05 2.7674253859806E-04 -1.1495001134021E-03 -4.7226193165966E-03 + 355 3.5400000000000E+00 1.0136651195235E-06 -2.1257366425190E-05 2.6502517701737E-04 -1.1926088384297E-03 -3.9046343079986E-03 + 356 3.5500000000000E+00 8.1414240155744E-07 -1.8667362854290E-05 2.5291707037967E-04 -1.2277054535747E-03 -3.1204388245504E-03 + 357 3.5600000000000E+00 6.3990878705150E-07 -1.6200065927574E-05 2.4049662720288E-04 -1.2551346822772E-03 -2.3713572212468E-03 + 358 3.5700000000000E+00 4.8972285750771E-07 -1.3858221549474E-05 2.2783874662647E-04 -1.2752532743558E-03 -1.6584725641039E-03 + 359 3.5800000000000E+00 3.6231941675248E-07 -1.1643844621824E-05 2.1501470999630E-04 -1.2884276560473E-03 -9.8263903871297E-04 + 360 3.5900000000000E+00 2.5641662679707E-07 -9.5582557130895E-06 2.0209209536587E-04 -1.2950317019535E-03 -3.4449429897546E-04 + 361 3.6000000000000E+00 1.7072275501140E-07 -7.6021183707497E-06 1.8913471358277E-04 -1.2954446322751E-03 2.5552829386671E-04 + 362 3.6100000000000E+00 1.0394256630918E-07 -5.7754770960597E-06 1.7620256492512E-04 -1.2900490292225E-03 8.1718753906151E-04 + 363 3.6200000000000E+00 5.4783310724169E-08 -4.0777955083795E-06 1.6335181477899E-04 -1.2792289769333E-03 1.3404224277034E-03 + 364 3.6300000000000E+00 2.1960352080808E-08 -2.5079948215321E-06 1.5063478756649E-04 -1.2633683172275E-03 1.8253403264792E-03 + 365 3.6400000000000E+00 4.2023895534089E-09 -1.0644921359085E-06 1.3809997724699E-04 -1.2428490254511E-03 2.2722053734769E-03 + 366 3.6500000000000E+00 2.5631609307991E-10 2.5476130945905E-07 1.2579207377032E-04 -1.2180496988691E-03 2.6814270695748E-03 + 367 3.6600000000000E+00 8.8916813853202E-09 1.4522423411147E-06 1.1375200381526E-04 -1.1893441598451E-03 3.0535491190256E-03 + 368 3.6700000000000E+00 2.8904789010502E-08 2.5308184434400E-06 1.0201698516200E-04 -1.1571001681118E-03 3.3892385099176E-03 + 369 3.6800000000000E+00 5.9122416925402E-08 3.4937110116974E-06 9.0620593244500E-05 -1.1216782416179E-03 3.6892748692143E-03 + 370 3.6900000000000E+00 9.8405175524189E-08 4.3444593076585E-06 7.9592839039702E-05 -1.0834305822284E-03 3.9545400976806E-03 + 371 3.7000000000000E+00 1.4565051133074E-07 5.0868852311454E-06 6.8960257214645E-05 -1.0427001033442E-03 4.1860082996715E-03 + 372 3.7100000000000E+00 1.9979535798840E-07 5.7250590700389E-06 5.8746003352836E-05 -9.9981955732876E-04 4.3847360285289E-03 + 373 3.7200000000000E+00 2.5981845707033E-07 6.2632661805194E-06 4.8969959701528E-05 -9.5511075796615E-04 4.5518528403902E-03 + 374 3.7300000000000E+00 3.2474234217628E-07 6.7059748777910E-06 3.9648847809889E-05 -9.0888389683623E-04 4.6885521944755E-03 + 375 3.7400000000000E+00 3.9363501728936E-07 7.0578053455123E-06 3.0796348099148E-05 -8.6143694785292E-04 4.7960826715096E-03 + 376 3.7500000000000E+00 4.6561132137204E-07 7.3234999164219E-06 2.2423224345776E-05 -8.1305515893291E-04 4.8757395584570E-03 + 377 3.7600000000000E+00 5.3983400890339E-07 7.5078944921479E-06 1.4537453402755E-05 -7.6401062530743E-04 4.9288567655902E-03 + 378 3.7700000000000E+00 6.1551454703242E-07 7.6158913761937E-06 7.1443583375807E-06 -7.1456194230353E-04 4.9567991142179E-03 + 379 3.7800000000000E+00 6.9191364954612E-07 7.6524333967064E-06 2.4674495837278E-07 -6.6495393332164E-04 4.9609549750694E-03 + 380 3.7900000000000E+00 7.6834155883738E-07 7.6224794264274E-06 -6.1549594190125E-06 -6.1541744957571E-04 4.9427292722243E-03 + 381 3.8000000000000E+00 8.4415808921467E-07 7.5309813164374E-06 -1.2062565623301E-05 -5.6616923806584E-04 4.9035368533139E-03 + 382 3.8100000000000E+00 9.1877244755464E-07 7.3828621876354E-06 -1.7479981001981E-05 -5.1741187401798E-04 4.8447962155333E-03 + 383 3.8200000000000E+00 9.9164284360620E-07 7.1829962214989E-06 -2.2413067914182E-05 -4.6933375406357E-04 4.7679236076567E-03 + 384 3.8300000000000E+00 1.0622759044515E-06 6.9361897639940E-06 -2.6869501788312E-05 -4.2210914704350E-04 4.6743274770885E-03 + 385 3.8400000000000E+00 1.1302259091503E-06 6.6471639499302E-06 -3.0858630679109E-05 -3.7589829785536E-04 4.5654032935586E-03 + 386 3.8500000000000E+00 1.1950938538540E-06 6.3205386396330E-06 -3.4391335483942E-05 -3.3084758205292E-04 4.4425287135830E-03 + 387 3.8600000000000E+00 1.2565263659354E-06 5.9608177996533E-06 -3.7479892376608E-05 -2.8708970637247E-04 4.3070591061424E-03 + 388 3.8700000000000E+00 1.3142144770419E-06 5.5723762266060E-06 -4.0137837266643E-05 -2.4474395265997E-04 4.1603234206456E-03 + 389 3.8800000000000E+00 1.3678922700380E-06 5.1594476054367E-06 -4.2379832846067E-05 -2.0391646144610E-04 4.0036203942139E-03 + 390 3.8900000000000E+00 1.4173354157919E-06 4.7261139160590E-06 -4.4221538961168E-05 -1.6470055116475E-04 3.8382150991971E-03 + 391 3.9000000000000E+00 1.4623596048628E-06 4.2762960674611E-06 -4.5679485814316E-05 -1.2717707149226E-04 3.6653358078875E-03 + 392 3.9100000000000E+00 1.5028188996469E-06 3.8137458407418E-06 -4.6770951506612E-05 -9.1414784728940E-05 3.4861711878901E-03 + 393 3.9200000000000E+00 1.5386040035973E-06 3.3420389854357E-06 -4.7513842895504E-05 -5.7470775479364E-05 3.3018677980723E-03 + 394 3.9300000000000E+00 1.5696404744032E-06 2.8645695212075E-06 -4.7926581151688E-05 -2.5390882330931E-05 3.1135278942400E-03 + 395 3.9400000000000E+00 1.5958868816428E-06 2.3845451468173E-06 -4.8027991484623E-05 4.7898490991753E-06 2.9222075242515E-03 + 396 3.9500000000000E+00 1.6173329240657E-06 1.9049837265278E-06 -4.7837197479213E-05 3.3046695517227E-05 2.7289149062589E-03 + 397 3.9600000000000E+00 1.6339975216385E-06 1.4287108244246E-06 -4.7373520487129E-05 5.9364771470138E-05 2.5346090837800E-03 + 398 3.9700000000000E+00 1.6459268785288E-06 9.5835819892088E-07 -4.6656383434441E-05 8.3738530727163E-05 2.3401988383400E-03 + 399 3.9800000000000E+00 1.6531925478650E-06 4.9636325464308E-07 -4.5705220259670E-05 1.0617126066614E-04 2.1465418601224E-03 + 400 3.9900000000000E+00 1.6558894839043E-06 4.4969361076968E-08 -4.4539389913538E-05 1.2667456708320E-04 1.9544441555533E-03 + 401 4.0000000000000E+00 1.6541341096897E-06 -3.9377298988681E-07 -4.3178095882239E-05 1.4526785600104E-04 1.7646596877288E-03 + 402 4.0100000000000E+00 1.6480623973590E-06 -8.1800424680566E-07 -4.1640310798466E-05 1.6197781235434E-04 1.5778902354646E-03 + 403 4.0200000000000E+00 1.6378279684055E-06 -1.2260531349435E-06 -3.9944706139865E-05 1.7683787763755E-04 1.3947854594003E-03 + 404 4.0300000000000E+00 1.6236002326766E-06 -1.6164333189202E-06 -3.8109587468431E-05 1.8988773112574E-04 1.2159431653420E-03 + 405 4.0400000000000E+00 1.6055625513792E-06 -1.9878394330479E-06 -3.6152834405636E-05 2.0117277186314E-04 1.0419097521663E-03 + 406 4.0500000000000E+00 1.5839104557174E-06 -2.3391425532275E-06 -3.4091846188536E-05 2.1074360894307E-04 8.7318083225364E-04 + 407 4.0600000000000E+00 1.5588499040051E-06 -2.6693851346492E-06 -3.1943491999228E-05 2.1865555665962E-04 7.1020201477841E-04 + 408 4.0700000000000E+00 1.5305955949641E-06 -2.9777754848399E-06 -2.9724066388209E-05 2.2496813898724E-04 5.5336983873075E-04 + 409 4.0800000000000E+00 1.4993693423084E-06 -3.2636818231014E-06 -2.7449249715647E-05 2.2974460498486E-04 4.0303284413707E-04 + 410 4.0900000000000E+00 1.4653985005629E-06 -3.5266259434996E-06 -2.5134073120147E-05 2.3305145320210E-04 2.5949277401821E-04 + 411 4.1000000000000E+00 1.4289144691056E-06 -3.7662765882459E-06 -2.2792888501517E-05 2.3495797182327E-04 1.2300588821323E-04 + 412 4.1100000000000E+00 1.3901512522087E-06 -3.9824425067273E-06 -2.0439342771542E-05 2.3553578968028E-04 -6.2156119710167E-06 + 413 4.1200000000000E+00 1.3493440963649E-06 -4.1750653031703E-06 -1.8086356656787E-05 2.3485844362044E-04 -1.2800206765300E-04 + 414 4.1300000000000E+00 1.3067282000253E-06 -4.3442120923715E-06 -1.5746107753537E-05 2.3300096143258E-04 -2.4222476162976E-04 + 415 4.1400000000000E+00 1.2625374913390E-06 -4.4900679814244E-06 -1.3430017560363E-05 2.3003945961584E-04 -3.4879423945827E-04 + 416 4.1500000000000E+00 1.2170034918259E-06 -4.6129284869767E-06 -1.1148742608835E-05 2.2605076083834E-04 -4.4765857350131E-04 + 417 4.1600000000000E+00 1.1703542459359E-06 -4.7131918322486E-06 -8.9121691906122E-06 2.2111202637528E-04 -5.3880156420320E-04 + 418 4.1700000000000E+00 1.1228133348875E-06 -4.7913512472090E-06 -6.7294117485373E-06 2.1530040862477E-04 -6.2224090272612E-04 + 419 4.1800000000000E+00 1.0745989658717E-06 -4.8479872594150E-06 -4.6088146386623E-06 2.0869272173084E-04 -6.9802629582907E-04 + 420 4.1900000000000E+00 1.0259231341932E-06 -4.8837599949632E-06 -2.5579570576647E-06 2.0136513001983E-04 -7.6623755929840E-04 + 421 4.2000000000000E+00 9.7699086982340E-07 -4.8994015940151E-06 -5.8366103316260E-07 1.9339285773597E-04 -8.2698270196929E-04 + 422 4.2100000000000E+00 9.2799955118179E-07 -4.8957086626616E-06 1.3079978006354E-06 1.8484991567867E-04 -8.8039598826562E-04 + 423 4.2200000000000E+00 8.7913829947593E-07 -4.8735348898027E-06 3.1116767954383E-06 1.7580884889190E-04 -9.2663600618606E-04 + 424 4.2300000000000E+00 8.3058744483609E-07 -4.8337837985830E-06 4.8227504459762E-06 1.6634050324920E-04 -9.6588373743573E-04 + 425 4.2400000000000E+00 7.8251806096681E-07 -4.7774016404085E-06 6.4372922921619E-06 1.5651381032989E-04 -9.9834063362583E-04 + 426 4.2500000000000E+00 7.3509157567347E-07 -4.7053705354274E-06 7.9520548234920E-06 1.4639559327106E-04 -1.0242267216099E-03 + 427 4.2600000000000E+00 6.8845944334458E-07 -4.6187017640718E-06 9.3644474514748E-06 1.3605038959968E-04 -1.0437787208082E-03 + 428 4.2700000000000E+00 6.4276288670591E-07 -4.5184293270113E-06 1.0672512877013E-05 1.2554029390067E-04 -1.0572481990734E-03 + 429 4.2800000000000E+00 5.9813270163598E-07 -4.4056037463279E-06 1.1874901967656E-05 1.1492481869256E-04 -1.0648997634762E-03 + 430 4.2900000000000E+00 5.5468912004527E-07 -4.2812860867763E-06 1.2970847243652E-05 1.0426077219202E-04 -1.0670092833782E-03 + 431 4.3000000000000E+00 5.1254173496350E-07 -4.1465423092073E-06 1.3960135395187E-05 9.3602155154274E-05 -1.0638621724449E-03 + 432 4.3100000000000E+00 4.7178947778861E-07 -4.0024378484821E-06 1.4843078685115E-05 8.3000073359602E-05 -1.0557517075900E-03 + 433 4.3200000000000E+00 4.3252064938299E-07 -3.8500325070865E-06 1.5620485648725E-05 7.2502667193139E-05 -1.0429774073028E-03 + 434 4.3300000000000E+00 3.9481300129894E-07 -3.6903756594110E-06 1.6293631221849E-05 6.2155057456222E-05 -1.0258434702430E-03 + 435 4.3400000000000E+00 3.5873386216791E-07 -3.5245017068377E-06 1.6864226197465E-05 5.1999305568283E-05 -1.0046572616504E-03 + 436 4.3500000000000E+00 3.2434030910331E-07 -3.3534259032699E-06 1.7334386639320E-05 4.2074389657850E-05 -9.7972787840493E-04 + 437 4.3600000000000E+00 2.9167937891838E-07 -3.1781404436103E-06 1.7706602918288E-05 3.2416194008928E-05 -9.5136476809750E-04 + 438 4.3700000000000E+00 2.6078831687439E-07 -2.9996108685242E-06 1.7983708745047E-05 2.3057512060537E-05 -9.1987641717950E-04 + 439 4.3800000000000E+00 2.3169485957193E-07 -2.8187728053051E-06 1.8168850444808E-05 1.4028062494144E-05 -8.8556911526777E-04 + 440 4.3900000000000E+00 2.0441754990780E-07 -2.6365289722758E-06 1.8265456194658E-05 5.3545169380848E-06 -8.4874577817900E-04 + 441 4.4000000000000E+00 1.7896607909149E-07 -2.4537465262218E-06 1.8277205839511E-05 -2.9394606702352E-06 -8.0970485291309E-04 + 442 4.4100000000000E+00 1.5534165428481E-07 -2.2712546974275E-06 1.8208001069277E-05 -1.0833164183511E-05 -7.6873929129090E-04 + 443 4.4200000000000E+00 1.3353738953138E-07 -2.0898427019966E-06 1.8061936006412E-05 -1.8308785480207E-05 -7.2613559089067E-04 + 444 4.4300000000000E+00 1.1353871343673E-07 -1.9102579805064E-06 1.7843268726321E-05 -2.5351345498364E-05 -6.8217291987577E-04 + 445 4.4400000000000E+00 9.5323795915831E-08 -1.7332046870775E-06 1.7556393236486E-05 -3.1948616754549E-05 -6.3712230456607E-04 + 446 4.4500000000000E+00 7.8863987263195E-08 -1.5593424663158E-06 1.7205812386293E-05 -3.8091038210721E-05 -5.9124589354074E-04 + 447 4.4600000000000E+00 6.4124266866819E-08 -1.3892855062796E-06 1.6796111763072E-05 -4.3771623251137E-05 -5.4479629677145E-04 + 448 4.4700000000000E+00 5.1063703954746E-08 -1.2236018247697E-06 1.6331934265429E-05 -4.8985860978255E-05 -4.9801598711698E-04 + 449 4.4800000000000E+00 3.9635919647540E-08 -1.0628128277506E-06 1.5817955996610E-05 -5.3731612445145E-05 -4.5113678082527E-04 + 450 4.4900000000000E+00 2.9789554556925E-08 -9.0739309353129E-07 1.5258863074065E-05 -5.8009001724699E-05 -4.0437938226811E-04 + 451 4.5000000000000E+00 2.1468739130227E-08 -7.5777037747217E-07 1.4659329448895E-05 -6.1820302507495E-05 -3.5795299314280E-04 + 452 4.5100000000000E+00 1.4613558083269E-08 -6.1432584652849E-07 1.4023996144933E-05 -6.5169821863607E-05 -3.1205499408188E-04 + 453 4.5200000000000E+00 9.1605163179659E-09 -4.7739450459904E-07 1.3357451418651E-05 -6.8063780338807E-05 -2.6687068346156E-04 + 454 4.5300000000000E+00 5.0429975458954E-09 -3.4726581338190E-07 1.2664212232071E-05 -7.0510190114523E-05 -2.2257308027445E-04 + 455 4.5400000000000E+00 2.1917137742454E-09 -2.2418449493323E-07 1.1948707050100E-05 -7.2518731860514E-05 -1.7932278852647E-04 + 456 4.5500000000000E+00 5.3515120225579E-10 -1.0835149680195E-07 1.1215259638152E-05 -7.4100629514435E-05 -1.3726791423013E-04 + 457 4.5600000000000E+00 2.2899938158366E-16 7.4886115989308E-11 1.0468074348354E-05 -7.5268525584863E-05 -9.6544041591059E-05 + 458 4.5700000000000E+00 5.1157524206084E-10 1.0097774876589E-07 9.7112225814047E-06 -7.6036356135129E-05 -5.7274260233920E-05 + 459 4.5800000000000E+00 1.9942248567383E-09 1.9428018135984E-07 8.9486303521853E-06 -7.6419225499146E-05 -1.9569240347976E-05 + 460 4.5900000000000E+00 4.3717208057623E-09 2.7994376323326E-07 8.1840673580973E-06 -7.6433283460352E-05 1.6472641528369E-05 + 461 4.6000000000000E+00 7.5676364201263E-09 3.5796694694396E-07 7.4211370823418E-06 -7.6095602764118E-05 5.0765134416708E-05 + 462 4.6100000000000E+00 1.1505708049209E-08 4.2838335015571E-07 6.6632681277896E-06 -7.5424058620275E-05 8.3233902660566E-05 + 463 4.6200000000000E+00 1.6110175081493E-08 4.9125997474955E-07 5.9137068712924E-06 -7.4437211424114E-05 1.1381627577180E-04 + 464 4.6300000000000E+00 2.1306107077168E-08 5.4669534538265E-07 5.1755111172161E-06 -7.3154190882291E-05 1.4246096260465E-04 + 465 4.6400000000000E+00 2.7019708814339E-08 5.9481759956612E-07 4.4515449847979E-06 -7.1594583965527E-05 1.6912773192761E-04 + 466 4.6500000000000E+00 3.3178604922428E-08 6.3578253556330E-07 3.7444749287811E-06 -6.9778326486717E-05 1.9378706246147E-04 + 467 4.6600000000000E+00 3.9712109655573E-08 6.6977160817762E-07 3.0567667054277E-06 -6.7725597035258E-05 2.1641976403641E-04 + 468 4.6700000000000E+00 4.6551471184676E-08 6.9698992063487E-07 2.3906835039337E-06 -6.5456716271787E-05 2.3701657502116E-04 + 469 4.6800000000000E+00 5.3630097397611E-08 7.1766419598716E-07 1.7482850258791E-06 -6.2992049906944E-05 2.5557773700022E-04 + 470 4.6900000000000E+00 6.0883764869187E-08 7.3204072677488E-07 1.1314274470408E-06 -6.0351915018597E-05 2.7211254782854E-04 + 471 4.7000000000000E+00 6.8250801383186E-08 7.4038335988279E-07 5.4176440044503E-07 -5.7556492689877E-05 2.8663890117690E-04 + 472 4.7100000000000E+00 7.5672252235760E-08 7.4297147431817E-07 -1.9251254859374E-08 -5.4625744157712E-05 2.9918280921620E-04 + 473 4.7200000000000E+00 8.3092027022649E-08 7.4009797661328E-07 -5.5036485677579E-07 -5.1579331596471E-05 3.0977791273319E-04 + 474 4.7300000000000E+00 9.0457022848343E-08 7.3206735024885E-07 -1.0505165533098E-06 -4.8436545044639E-05 3.1846498548614E-04 + 475 4.7400000000000E+00 9.7717231637446E-08 7.1919371790835E-07 -1.5188372409627E-06 -4.5216233170146E-05 3.2529142785224E-04 + 476 4.7500000000000E+00 1.0482582748457E-07 7.0179895416299E-07 -1.9546438320929E-06 -4.1936739408241E-05 3.3031075688699E-04 + 477 4.7600000000000E+00 1.1173923350954E-07 6.8021086446046E-07 -2.3574339032218E-06 -3.8615843893113E-05 3.3358209680546E-04 + 478 4.7700000000000E+00 1.1841717352625E-07 6.5476139429353E-07 -2.7268797842731E-06 -3.5270709426163E-05 3.3516966451120E-04 + 479 4.7800000000000E+00 1.2482270455013E-07 6.2578491683052E-07 -3.0628221439306E-06 -3.1917833223943E-05 3.3514226019674E-04 + 480 4.7900000000000E+00 1.3092223195801E-07 5.9361659334788E-07 -3.3652631234509E-06 -2.8573003978479E-05 3.3357276309073E-04 + 481 4.8000000000000E+00 1.3668551055275E-07 5.5859077841961E-07 -3.6343590303101E-06 -2.5251263021004E-05 3.3053762751548E-04 + 482 4.8100000000000E+00 1.4208562835386E-07 5.2103952552757E-07 -3.8704127127953E-06 -2.1966871345353E-05 3.2611639192858E-04 + 483 4.8200000000000E+00 1.4709897604681E-07 4.8129116759940E-07 -4.0738656251878E-06 -1.8733281395016E-05 3.2039119654577E-04 + 484 4.8300000000000E+00 1.5170520377590E-07 4.3966895386620E-07 -4.2452895724320E-06 -1.5563112890872E-05 3.1344630598345E-04 + 485 4.8400000000000E+00 1.5588716341378E-07 3.9648980230338E-07 -4.3853783258655E-06 -1.2468134297621E-05 3.0536765166812E-04 + 486 4.8500000000000E+00 1.5963083923770E-07 3.5206312602957E-07 -4.4949390471172E-06 -9.4592484849619E-06 2.9624238520671E-04 + 487 4.8600000000000E+00 1.6292526768042E-07 3.0668972438520E-07 -4.5748835087134E-06 -6.5464822438310E-06 2.8615844083032E-04 + 488 4.8700000000000E+00 1.6576244591779E-07 2.6066079814381E-07 -4.6262193716213E-06 -3.7389809694973E-06 2.7520412312946E-04 + 489 4.8800000000000E+00 1.6813723128167E-07 2.1425703349766E-07 -4.6500413558341E-06 -1.0450069375890E-06 2.6346770668020E-04 + 490 4.8900000000000E+00 1.7004723174724E-07 1.6774776121838E-07 -4.6475223455306E-06 1.5280587521760E-06 2.5103704959348E-04 + 491 4.9000000000000E+00 1.7149268891152E-07 1.2139023452206E-07 -4.6199046866681E-06 3.9737098925578E-06 2.3799923434086E-04 + 492 4.9100000000000E+00 1.7247635382994E-07 7.5428975130048E-08 -4.5684914669578E-06 6.2863057257823E-06 2.2444022229723E-04 + 493 4.9200000000000E+00 1.7300335634681E-07 3.0095198495443E-08 -4.4946378564538E-06 8.4610582356847E-06 2.1044452564435E-04 + 494 4.9300000000000E+00 1.7308107026511E-07 -1.4393652034629E-08 -4.3997427439426E-06 1.0494015967472E-05 1.9609490707063E-04 + 495 4.9400000000000E+00 1.7271897335531E-07 -5.7834304246042E-08 -4.2852404390245E-06 1.2382045129052E-05 1.8147209473173E-04 + 496 4.9500000000000E+00 1.7192850337753E-07 -1.0003797806107E-07 -4.1525925418980E-06 1.4122807959438E-05 1.6665451668356E-04 + 497 4.9600000000000E+00 1.7072291293379E-07 -1.4083060927735E-07 -4.0032801889176E-06 1.5714738470159E-05 1.5171806279222E-04 + 498 4.9700000000000E+00 1.6911712106499E-07 -1.8005300994077E-07 -3.8387964344521E-06 1.7157015939988E-05 1.3673586279133E-04 + 499 4.9800000000000E+00 1.6712756329205E-07 -2.1756095569995E-07 -3.6606388863879E-06 1.8449536276445E-05 1.2177808477370E-04 + 500 4.9900000000000E+00 1.6477204311371E-07 -2.5322518892139E-07 -3.4703027760553E-06 1.9592881561070E-05 1.0691176014969E-04 + 501 5.0000000000000E+00 1.6206958202970E-07 -2.8693136364639E-07 -3.2692742215656E-06 2.0588287834424E-05 9.2200624992179E-05 + 502 5.0100000000000E+00 1.5904027019841E-07 -3.1857992552503E-07 -3.0590238070674E-06 2.1437611369304E-05 7.7704981698271E-05 + 503 5.0200000000000E+00 1.5570512082262E-07 -3.4808592142746E-07 -2.8410006360944E-06 2.2143293895147E-05 6.3481585305332E-05 + 504 5.0300000000000E+00 1.5208592467143E-07 -3.7537875752923E-07 -2.6166266215574E-06 2.2708326547619E-05 4.9583546651532E-05 + 505 5.0400000000000E+00 1.4820510707008E-07 -4.0040190236728E-07 -2.3872911296530E-06 2.3136212906766E-05 3.6060255842211E-05 + 506 5.0500000000000E+00 1.4408559054915E-07 -4.2311253407164E-07 -2.1543461205187E-06 2.3430931706107E-05 2.2957329420544E-05 + 507 5.0600000000000E+00 1.3975065903486E-07 -4.4348114376265E-07 -1.9191015549611E-06 2.3596898736770E-05 1.0316562866375E-05 + 508 5.0700000000000E+00 1.3522382590740E-07 -4.6149109488143E-07 -1.6828211700271E-06 2.3638928382395E-05 -1.8241184517063E-06 + 509 5.0800000000000E+00 1.3052870932308E-07 -4.7713814157169E-07 -1.4467187583796E-06 2.3562195509694E-05 -1.3430658477840E-05 + 510 5.0900000000000E+00 1.2568891025068E-07 -4.9042991160895E-07 -1.2119547298912E-06 2.3372196964641E-05 -2.4472807987984E-05 + 511 5.1000000000000E+00 1.2072789530947E-07 -5.0138535620232E-07 -9.7963303675111E-07 2.3074713079155E-05 -3.4923770963793E-05 + 512 5.1100000000000E+00 1.1566888815403E-07 -5.1003417395441E-07 -7.5079859467515E-07 2.2675770080200E-05 -4.4760486322959E-05 + 513 5.1200000000000E+00 1.1053476449897E-07 -5.1641620808566E-07 -5.2643499009253E-07 2.2181602754026E-05 -5.3963589399336E-05 + 514 5.1300000000000E+00 1.0534795242303E-07 -5.2058082056512E-07 -3.0746252941532E-07 2.1598620367368E-05 -6.2519932845525E-05 + 515 5.1400000000000E+00 1.0013034217504E-07 -5.2258625559693E-07 -9.4736762266833E-08 2.0933369356196E-05 -7.0418905755270E-05 + 516 5.1500000000000E+00 9.4903200292840E-08 -5.2249898509828E-07 1.1095271674995E-07 2.0192503426535E-05 -7.7653710465784E-05 + 517 5.1600000000000E+00 8.9687089074662E-08 -5.2039303950519E-07 3.0888315660940E-07 1.9382702829006E-05 -8.4211136786075E-05 + 518 5.1700000000000E+00 8.4501796161126E-08 -5.1634934303960E-07 4.9839910739860E-07 1.8510698878800E-05 -9.0086187656359E-05 + 519 5.1800000000000E+00 7.9366268853558E-08 -5.1045503941860E-07 6.7891267465125E-07 1.7583152077293E-05 -9.5288495542508E-05 + 520 5.1900000000000E+00 7.4298553540561E-08 -5.0280280922821E-07 8.4990312509839E-07 1.6607022144777E-05 -9.9807269760031E-05 + 521 5.2000000000000E+00 6.9315745489854E-08 -4.9349020663139E-07 1.0109167972506E-06 1.5589047639492E-05 -1.0365624229057E-04 + 522 5.2100000000000E+00 6.4433943433438E-08 -4.8261899366981E-07 1.1615647837340E-06 1.4536101750107E-05 -1.0668021014405E-04 + 523 5.2200000000000E+00 5.9668209130859E-08 -4.7029447223966E-07 1.3015278698610E-06 1.3453892152803E-05 -1.0925285511019E-04 + 524 5.2300000000000E+00 5.5032536745816E-08 -4.5662484721742E-07 1.4305487981907E-06 1.2348315495650E-05 -1.1149910165614E-04 + 525 5.2400000000000E+00 5.0539827013660E-08 -4.4172059378903E-07 1.5484427978174E-06 1.1226767975738E-05 -1.1430732472086E-04 + 526 5.2500000000000E+00 4.6201866436911E-08 -4.2569382994574E-07 1.6550546441255E-06 1.0093297680912E-05 -1.1586649184300E-04 + 527 5.2600000000000E+00 4.2029314797304E-08 -4.0865772500204E-07 1.7502968651695E-06 8.9534961118780E-06 -1.1501695118054E-04 + 528 5.2700000000000E+00 3.8031697744106E-08 -3.9072579154267E-07 1.8341284850172E-06 7.7992309611824E-06 -1.0900995683392E-04 + 529 5.2800000000000E+00 3.4217404082395E-08 -3.7201175252824E-07 1.9066325567192E-06 6.6602348689109E-06 -1.0248491835833E-04 + 530 5.2900000000000E+00 3.0593689796362E-08 -3.5262868512932E-07 1.9679536930143E-06 5.5640308220428E-06 -1.0089316733208E-04 + 531 5.3000000000000E+00 2.7166687139602E-08 -3.3268922850738E-07 2.0181219384375E-06 4.5726069097233E-06 -1.1021805442650E-04 + 532 5.3100000000000E+00 2.3941417953709E-08 -3.1230257078419E-07 2.0574365285453E-06 3.6121038959968E-06 -1.2634874981982E-04 + 533 5.3200000000000E+00 2.0921812201779E-08 -2.9157487935963E-07 2.0863171113048E-06 2.5291037122300E-06 -1.3758527917053E-04 + 534 5.3300000000000E+00 1.8110731191971E-08 -2.7061008710179E-07 2.1058388218173E-06 1.1788244423796E-06 -1.3497853009327E-04 + 535 5.3400000000000E+00 1.5509994442313E-08 -2.4951248494997E-07 2.1158373087327E-06 -3.8431072736680E-07 -1.1306336162260E-04 + 536 5.3500000000000E+00 1.3120410472121E-08 -2.2838988177477E-07 2.1128716451737E-06 -1.6754946240811E-06 -7.3307074876541E-05 + 537 5.3600000000000E+00 1.0941874891472E-08 -2.0733511564415E-07 2.0950001869168E-06 -2.3705987896701E-06 -2.0350033591651E-05 + 538 5.3700000000000E+00 8.9734583313283E-09 -1.8641995869890E-07 2.0599070667153E-06 -2.2313144538584E-06 3.9644405221822E-05 + 539 5.3800000000000E+00 7.2126244210379E-09 -1.6579380067613E-07 2.0248756086060E-06 -1.7132140881949E-06 6.0272539240771E-05 + 540 5.3900000000000E+00 5.6564366918718E-09 -1.4553950935344E-07 1.9983783174265E-06 -1.2859211183696E-06 1.4941652145019E-05 + 541 5.4000000000000E+00 4.3015605973097E-09 -1.2592464027824E-07 1.9937667421163E-06 -1.2732367372749E-06 -1.3379355671290E-04 + 542 5.4100000000000E+00 3.1437463730403E-09 -1.0655775170044E-07 1.9856189003378E-06 -2.7013231159141E-06 -3.2667057733097E-04 + 543 5.4200000000000E+00 2.1783068178851E-09 -8.7318444614341E-08 1.9518788514054E-06 -6.1438858301921E-06 -5.1139268940989E-04 + 544 5.4300000000000E+00 1.3949513724961E-09 -6.7948180474695E-08 1.8697152868545E-06 -1.2329207577603E-05 -6.2811080105596E-04 + 545 5.4400000000000E+00 7.9315141160048E-10 -4.9319942641602E-08 1.7220815578159E-06 -1.9878033813438E-05 -6.3906672668722E-04 + 546 5.4500000000000E+00 3.6884136016365E-10 -3.2551861409292E-08 1.5013104900347E-06 -2.6893563608503E-05 -5.2608692268020E-04 + 547 5.4600000000000E+00 1.1663926729099E-10 -1.8755959564449E-08 1.2029117031998E-06 -3.1405961147770E-05 -2.7717709114935E-04 + 548 5.4700000000000E+00 7.3220254443294E-12 -8.5481751853887E-09 8.5244932903759E-07 -3.2312837703632E-05 6.5932038219893E-05 + 549 5.4800000000000E+00 -1.4506905674577E-11 -1.8327381617769E-09 5.0673807352928E-07 -2.9781867632440E-05 4.0663620619005E-04 + 550 5.4900000000000E+00 1.1065059939086E-12 1.6293767220058E-09 2.1690987515593E-07 -2.4172365237800E-05 6.5775490910960E-04 + 551 5.5000000000000E+00 7.1957896452494E-12 2.3518542870603E-09 2.9441340774737E-08 -1.6285413000202E-05 7.4067484079938E-04 + 552 5.5100000000000E+00 7.4293793985358E-12 1.5030020061227E-09 -7.2212124956044E-08 -8.0196718629374E-06 6.9033843815550E-04 + 553 5.5200000000000E+00 8.6533695138881E-13 1.1073230934656E-10 -1.0123463780415E-07 -9.7319558313507E-07 5.3589608624898E-04 + 554 5.5300000000000E+00 2.9094155402658E-13 -5.3409833506878E-10 -8.4400018129776E-08 2.8385266121138E-06 3.2828187073061E-04 + 555 5.5400000000000E+00 1.5483874123784E-13 -6.0859023376677E-10 -4.2244187823544E-08 4.0753078363853E-06 1.1388939286389E-04 + 556 5.5500000000000E+00 2.7783393297853E-15 -2.8916942923655E-10 3.1409753513902E-09 3.4327833373741E-06 -6.1834036281783E-05 + 557 5.5600000000000E+00 -3.2674499575917E-13 -3.7603529568553E-11 2.7811752151663E-08 2.0804163866073E-06 -1.5028577091524E-04 + 558 5.5700000000000E+00 -5.5459193516679E-13 3.2451173920012E-11 2.8363711654801E-08 6.8548792024475E-07 -1.5264319251038E-04 + 559 5.5800000000000E+00 -3.3881611106834E-13 3.2628912663700E-11 1.4969941699027E-08 -4.7451193984815E-07 -1.0263777543924E-04 + 560 5.5900000000000E+00 0.0000000000000E+00 3.3767728001276E-12 -1.5146449349685E-10 -1.0794043582871E-06 -3.7823763989778E-05 + 561 5.6000000000000E+00 0.0000000000000E+00 9.4717537816936E-12 -4.4143663816171E-09 -1.0080109000333E-06 4.2437295910045E-06 + 562 5.6100000000000E+00 0.0000000000000E+00 6.9662963351447E-12 -4.1210448793789E-09 -5.4052628710934E-07 2.9369782110673E-05 + 563 5.6200000000000E+00 0.0000000000000E+00 6.4376046665684E-13 -8.4454519955145E-10 4.3906453208343E-08 3.5769618267005E-05 + 564 5.6300000000000E+00 0.0000000000000E+00 -2.1551929639570E-12 4.4574152860536E-11 2.5561755488592E-07 2.9637142361316E-05 + 565 5.6400000000000E+00 0.0000000000000E+00 -2.4855988871580E-12 3.0269239343047E-10 2.4329370313615E-07 1.4933667124808E-05 + 566 5.6500000000000E+00 0.0000000000000E+00 -1.0001719040109E-12 1.9056769714665E-10 9.5252139955905E-08 -1.5924071087034E-06 + 567 5.6600000000000E+00 0.0000000000000E+00 1.4821343005824E-13 8.1242027002945E-11 -1.8517813829540E-08 -1.0717822194258E-05 + 568 5.6700000000000E+00 0.0000000000000E+00 2.7770226048885E-13 8.5577920031169E-11 -4.1863621084831E-08 -1.0419544859972E-05 + 569 5.6800000000000E+00 0.0000000000000E+00 1.8921645101118E-13 4.5526829078417E-11 -3.0421544755365E-08 -5.1597280225100E-06 + 570 5.6900000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -3.7215453959010E-12 -3.3183164470669E-09 1.0926862840118E-06 + 571 5.7000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -2.1005719960218E-11 7.1960930428364E-10 2.5512843889968E-06 + 572 5.7100000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -1.9594589014840E-11 2.1945084948266E-09 2.1582928443099E-06 + 573 5.7200000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -4.9817466165161E-12 1.0578117466502E-09 5.8187815913417E-07 + 574 5.7300000000000E+00 0.0000000000000E+00 0.0000000000000E+00 1.7465650850184E-12 7.5411678426017E-10 -2.1826975260581E-07 + 575 5.7400000000000E+00 0.0000000000000E+00 0.0000000000000E+00 2.5139549233218E-12 7.0412692791175E-10 -3.6224914214192E-07 + 576 5.7500000000000E+00 0.0000000000000E+00 0.0000000000000E+00 1.4190691964767E-12 3.1139892215040E-10 -2.2484137455386E-07 + 577 5.7600000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -4.1845701242275E-14 -8.4479338359746E-11 -2.0837694360313E-08 + 578 5.7700000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -1.3088478506061E-13 -1.9364319184594E-10 7.8288905340933E-09 + 579 5.7800000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -1.1480437022639E-13 -1.5562081533134E-10 1.6871756921309E-08 + 580 5.7900000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -1.9141196533226E-14 -2.4564506180686E-11 7.1371701670775E-09 + 581 5.8000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 1.9250975743002E-11 7.0100500150980E-09 + 582 5.8100000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 2.4572052754407E-11 6.0357710457226E-09 + 583 5.8200000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 1.2523814562574E-11 2.3664629010087E-09 + 584 5.8300000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -6.8751033536732E-13 -9.3582002228989E-10 + 585 5.8400000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -1.7765994132252E-12 -1.7538817581140E-09 + 586 5.8500000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -1.4821184587610E-12 -1.3324356477270E-09 + 587 5.8600000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -2.0443503404030E-13 -1.6381191710057E-10 + 588 5.8700000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 5.0335789862651E-14 1.9424153136281E-10 + 589 5.8800000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 6.5265402948415E-14 2.3622022618044E-10 + 590 5.8900000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 3.4364634209576E-14 1.1985136279837E-10 + 591 5.9000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -7.8061296565361E-12 + 592 5.9100000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -2.0675473604723E-11 + 593 5.9200000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -1.7632119695098E-11 + 594 5.9300000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -3.2663318280309E-12 + 595 5.9400000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 8.3868060024559E-13 + 596 5.9500000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 1.1491600165116E-12 + 597 5.9600000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 6.6541701479568E-13 + 598 5.9700000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -8.1227092968016E-15 + 599 5.9800000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -2.9313981203294E-14 + 600 5.9900000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -2.8026838005393E-14 + 1 0.0000000000000E+00 8.6492087511576E-03 7.5898950798268E+01 1.8182964717041E+04 + 2 1.0000000000000E-02 8.6685331430122E-03 5.7548082370848E+01 1.3844112022512E+04 + 3 2.0000000000000E-02 8.7265246887720E-03 4.3586713328548E+01 1.0610597434208E+04 + 4 3.0000000000000E-02 8.8232384369704E-03 3.2839757225619E+01 8.1612268195679E+03 + 5 4.0000000000000E-02 8.9587658769047E-03 2.4550591844940E+01 6.2914344955091E+03 + 6 5.0000000000000E-02 9.1332345557351E-03 1.8181318747892E+01 4.8599856052453E+03 + 7 6.0000000000000E-02 9.3468075437353E-03 1.3318088324809E+01 3.7624359065834E+03 + 8 7.0000000000000E-02 9.5996827507556E-03 9.6360345233155E+00 2.9200893248911E+03 + 9 8.0000000000000E-02 9.8920920969573E-03 6.8783634318632E+00 2.2731936239226E+03 + 10 9.0000000000000E-02 1.0224300541455E-02 4.8415521791725E+00 1.7761919148744E+03 + 11 1.0000000000000E-01 1.0596604973079E-02 3.3641775581878E+00 1.3942558689869E+03 + 12 1.1000000000000E-01 1.1009332968024E-02 2.3182557500211E+00 1.1007057721649E+03 + 13 1.2000000000000E-01 1.1462841419657E-02 1.6024416906498E+00 8.7507203208413E+02 + 14 1.3000000000000E-01 1.1957515046225E-02 1.1366493180986E+00 7.0163026657095E+02 + 15 1.4000000000000E-01 1.2493764782630E-02 8.5777485969639E-01 5.6828980011358E+02 + 16 1.5000000000000E-01 1.3072026062808E-02 7.1628473524584E-01 4.6574760562645E+02 + 17 1.6000000000000E-01 1.3692756999557E-02 6.7348603737343E-01 3.8684253830092E+02 + 18 1.7000000000000E-01 1.4356436468958E-02 6.9933901406702E-01 3.2606125463045E+02 + 19 1.8000000000000E-01 1.5063562106716E-02 7.7070182241027E-01 2.7915936587647E+02 + 20 1.9000000000000E-01 1.5814648223932E-02 8.6992083583428E-01 2.4287037940507E+02 + 21 2.0000000000000E-01 1.6610223649912E-02 9.8369718922413E-01 2.1468170287545E+02 + 22 2.1000000000000E-01 1.7450829509682E-02 1.1021740368940E+00 1.9266204058085E+02 + 23 2.2000000000000E-01 1.8337016943899E-02 1.2182007197101E+00 1.7532831560770E+02 + 24 2.3000000000000E-01 1.9269344778762E-02 1.3267401671993E+00 1.6154308502927E+02 + 25 2.4000000000000E-01 2.0248377153498E-02 1.4243938149977E+00 1.5043550162417E+02 + 26 2.5000000000000E-01 2.1274681112826E-02 1.5090235409282E+00 1.4134042574400E+02 + 27 2.6000000000000E-01 2.2348824171650E-02 1.5794530552868E+00 1.3375147982320E+02 + 28 2.7000000000000E-01 2.3471371859025E-02 1.6352330425239E+00 1.2728477940860E+02 + 29 2.8000000000000E-01 2.4642885248216E-02 1.6764563128715E+00 1.2165083517203E+02 + 30 2.9000000000000E-01 2.5863918479405E-02 1.7036117651392E+00 1.1663273414796E+02 + 31 3.0000000000000E-01 2.7135016281310E-02 1.7174687334530E+00 1.1206918444468E+02 + 32 3.1000000000000E-01 2.8456711497715E-02 1.7189856176794E+00 1.0784135433519E+02 + 33 3.2000000000000E-01 2.9829522624566E-02 1.7092382559428E+00 1.0386268061360E+02 + 34 3.3000000000000E-01 3.1253951363016E-02 1.6893644320109E+00 1.0007099773270E+02 + 35 3.4000000000000E-01 3.2730480193438E-02 1.6605215144285E+00 9.6422475144848E+01 + 36 3.5000000000000E-01 3.4259569975168E-02 1.6238546966536E+00 9.2886959127906E+01 + 37 3.6000000000000E-01 3.5841657576397E-02 1.5804737229338E+00 8.9444403132058E+01 + 38 3.7000000000000E-01 3.7477153538350E-02 1.5314363547450E+00 8.6082140650899E+01 + 39 3.8000000000000E-01 3.9166439777625E-02 1.4777371531793E+00 8.2792809666863E+01 + 40 3.9000000000000E-01 4.0909867330300E-02 1.4203004222736E+00 7.9572780611711E+01 + 41 4.0000000000000E-01 4.2707754141165E-02 1.3599763805148E+00 7.6420973029725E+01 + 42 4.1000000000000E-01 4.4560382901260E-02 1.2975398090408E+00 7.3337971859465E+01 + 43 4.2000000000000E-01 4.6467998936689E-02 1.2336905723784E+00 7.0325374169284E+01 + 44 4.3000000000000E-01 4.8430808151525E-02 1.1690555272853E+00 6.7385312627638E+01 + 45 4.4000000000000E-01 5.0448975027512E-02 1.1041914327081E+00 6.4520113988549E+01 + 46 4.5000000000000E-01 5.2522620683159E-02 1.0395885532884E+00 6.1732060210401E+01 + 47 4.6000000000000E-01 5.4651820994746E-02 9.7567471361306E-01 5.9023227102674E+01 + 48 4.7000000000000E-01 5.6836604781750E-02 9.1281961318296E-01 5.6395381070225E+01 + 49 4.8000000000000E-01 5.9076952059157E-02 8.5133925500690E-01 5.3849918952442E+01 + 50 4.9000000000000E-01 6.1372792359156E-02 7.9150037554519E-01 5.1387839408900E+01 + 51 5.0000000000000E-01 6.3724003124753E-02 7.3352479185273E-01 4.9009736996539E+01 + 52 5.1000000000000E-01 6.6130408177894E-02 6.7759360437747E-01 4.6715812181533E+01 + 53 5.2000000000000E-01 6.8591776264764E-02 6.2385121192990E-01 4.4505892161115E+01 + 54 5.3000000000000E-01 7.1107819681032E-02 5.7240910966399E-01 4.2379458637858E+01 + 55 5.4000000000000E-01 7.3678192979908E-02 5.2334945217457E-01 4.0335679670512E+01 + 56 5.5000000000000E-01 7.6302491765990E-02 4.7672837258211E-01 3.8373443483562E+01 + 57 5.6000000000000E-01 7.8980251578006E-02 4.3257905521061E-01 3.6491392701015E+01 + 58 5.7000000000000E-01 8.1710946863656E-02 3.9091456455448E-01 3.4687957916735E+01 + 59 5.8000000000000E-01 8.4493990049887E-02 3.5173043699648E-01 3.2961389853995E+01 + 60 5.9000000000000E-01 8.7328730712023E-02 3.1500704444450E-01 3.1309789624407E+01 + 61 6.0000000000000E-01 9.0214454845264E-02 2.8071174091872E-01 2.9731136789464E+01 + 62 6.1000000000000E-01 9.3150384242152E-02 2.4880080431823E-01 2.8223315071130E+01 + 63 6.2000000000000E-01 9.6135675979635E-02 2.1922118627575E-01 2.6784135662581E+01 + 64 6.3000000000000E-01 9.9169422019389E-02 1.9191208328604E-01 2.5411358165286E+01 + 65 6.4000000000000E-01 1.0225064892509E-01 1.6680634226584E-01 2.4102709230998E+01 + 66 6.5000000000000E-01 1.0537831770022E-01 1.4383171344696E-01 2.2855899022410E+01 + 67 6.6000000000000E-01 1.0855132375004E-01 1.2291196308122E-01 2.1668635628383E+01 + 68 6.7000000000000E-01 1.1176849697108E-01 1.0396785789639E-01 2.0538637582135E+01 + 69 6.8000000000000E-01 1.1502860197160E-01 8.6918032624176E-02 1.9463644636048E+01 + 70 6.9000000000000E-01 1.1833033842607E-01 7.1679751256327E-02 1.8441426946850E+01 + 71 7.0000000000000E-01 1.2167234156654E-01 5.8169571995292E-02 1.7469792821346E+01 + 72 7.1000000000000E-01 1.2505318281373E-01 4.6303925171861E-02 1.6546595166693E+01 + 73 7.2000000000000E-01 1.2847137054994E-01 3.5999612715368E-02 1.5669736781484E+01 + 74 7.3000000000000E-01 1.3192535103596E-01 2.7174237094128E-02 1.4837174615052E+01 + 75 7.4000000000000E-01 1.3541350947350E-01 1.9746567001255E-02 1.4046923113154E+01 + 76 7.5000000000000E-01 1.3893417121438E-01 1.3636846449018E-02 1.3297056758700E+01 + 77 7.6000000000000E-01 1.4248560311708E-01 8.7670533567250E-03 1.2585711906897E+01 + 78 7.7000000000000E-01 1.4606601505105E-01 5.0611131745418E-03 1.1911088005111E+01 + 79 7.8000000000000E-01 1.4967356154832E-01 2.4450725792234E-03 1.1271448279079E+01 + 80 7.9000000000000E-01 1.5330634360156E-01 8.4723780763307E-04 1.0665119958934E+01 + 81 8.0000000000000E-01 1.5696241060725E-01 1.9828175920176E-04 1.0090494111331E+01 + 82 8.1000000000000E-01 1.6063976245176E-01 4.3132359808715E-04 9.5460251361205E+00 + 83 8.2000000000000E-01 1.6433635173780E-01 1.4819842182580E-03 9.0302299802279E+00 + 84 8.3000000000000E-01 1.6805008614782E-01 3.2884205983285E-03 8.5416871151734E+00 + 85 8.4000000000000E-01 1.7177883094043E-01 5.7913417659188E-03 8.0790353193568E+00 + 86 8.5000000000000E-01 1.7552041157535E-01 8.9340088117211E-03 7.6409723012677E+00 + 87 8.6000000000000E-01 1.7927261646155E-01 1.2662221139403E-02 7.2262531953980E+00 + 88 8.7000000000000E-01 1.8303319982268E-01 1.6924290907114E-02 6.8336889586412E+00 + 89 8.8000000000000E-01 1.8679988467342E-01 2.1671007407768E-02 6.4621446913872E+00 + 90 8.9000000000000E-01 1.9057036589964E-01 2.6855592946811E-02 6.1105379043249E+00 + 91 9.0000000000000E-01 1.9434231343452E-01 3.2433651605955E-02 5.7778367491090E+00 + 92 9.1000000000000E-01 1.9811337552261E-01 3.8363112127921E-02 5.4630582285084E+00 + 93 9.2000000000000E-01 2.0188118206302E-01 4.4604166019045E-02 5.1652663994001E+00 + 94 9.3000000000000E-01 2.0564334802239E-01 5.1119201842062E-02 4.8835705799775E+00 + 95 9.4000000000000E-01 2.0939747690813E-01 5.7872736559509E-02 4.6171235707807E+00 + 96 9.5000000000000E-01 2.1314116429165E-01 6.4831344687400E-02 4.3651198976060E+00 + 97 9.6000000000000E-01 2.1687200137139E-01 7.1963585928340E-02 4.1267940829897E+00 + 98 9.7000000000000E-01 2.2058757856462E-01 7.9239931871725E-02 3.9014189517697E+00 + 99 9.8000000000000E-01 2.2428548911738E-01 8.6632692275554E-02 3.6883039751864E+00 + 100 9.9000000000000E-01 2.2796333272100E-01 9.4115941378420E-02 3.4867936570778E+00 + 101 1.0000000000000E+00 2.3161871912433E-01 1.0166544463115E-01 3.2962659649382E+00 + 102 1.0100000000000E+00 2.3524927172995E-01 1.0925858618419E-01 3.1161308079278E+00 + 103 1.0200000000000E+00 2.3885263116330E-01 1.1687429741915E-01 2.9458285633342E+00 + 104 1.0300000000000E+00 2.4242645880322E-01 1.2449298676954E-01 2.7848286524845E+00 + 105 1.0400000000000E+00 2.4596844026285E-01 1.3209647103770E-01 2.6326281666718E+00 + 106 1.0500000000000E+00 2.4947628880991E-01 1.3966790837952E-01 2.4887505432976E+00 + 107 1.0600000000000E+00 2.5294774871555E-01 1.4719173309815E-01 2.3527442921161E+00 + 108 1.0700000000000E+00 2.5638059852141E-01 1.5465359235981E-01 2.2241817712071E+00 + 109 1.0800000000000E+00 2.5977265421485E-01 1.6204028492001E-01 2.1026580120808E+00 + 110 1.0900000000000E+00 2.6312177230268E-01 1.6933970192670E-01 1.9877895931406E+00 + 111 1.1000000000000E+00 2.6642585277430E-01 1.7654076984702E-01 1.8792135605717E+00 + 112 1.1100000000000E+00 2.6968284194564E-01 1.8363339554699E-01 1.7765863956070E+00 + 113 1.1200000000000E+00 2.7289073517586E-01 1.9060841353847E-01 1.6795830270181E+00 + 114 1.1300000000000E+00 2.7604757944942E-01 1.9745753539344E-01 1.5878958876029E+00 + 115 1.1400000000000E+00 2.7915147581686E-01 2.0417330131444E-01 1.5012340133797E+00 + 116 1.1500000000000E+00 2.8220058168814E-01 2.1074903383852E-01 1.4193221841530E+00 + 117 1.1600000000000E+00 2.8519311297343E-01 2.1717879364292E-01 1.3419001040841E+00 + 118 1.1700000000000E+00 2.8812734606658E-01 2.2345733741168E-01 1.2687216208781E+00 + 119 1.1800000000000E+00 2.9100161966782E-01 2.2958007771432E-01 1.1995539821900E+00 + 120 1.1900000000000E+00 2.9381433644242E-01 2.3554304483998E-01 1.1341771278493E+00 + 121 1.2000000000000E+00 2.9656396451341E-01 2.4134285052305E-01 1.0723830165083E+00 + 122 1.2100000000000E+00 2.9924903878685E-01 2.4697665348876E-01 1.0139749853329E+00 + 123 1.2200000000000E+00 3.0186816210922E-01 2.5244212673998E-01 9.5876714137103E-01 + 124 1.2300000000000E+00 3.0442000625707E-01 2.5773742649877E-01 9.0658378325825E-01 + 125 1.2400000000000E+00 3.0690331276010E-01 2.6286116270858E-01 8.5725885194928E-01 + 126 1.2500000000000E+00 3.0931689355936E-01 2.6781237099546E-01 8.1063540919539E-01 + 127 1.2600000000000E+00 3.1165963150326E-01 2.7259048597886E-01 7.6656514252476E-01 + 128 1.2700000000000E+00 3.1393048068453E-01 2.7719531581594E-01 7.2490789552332E-01 + 129 1.2800000000000E+00 3.1612846662214E-01 2.8162701785681E-01 6.8553122225633E-01 + 130 1.2900000000000E+00 3.1825268629280E-01 2.8588607528374E-01 6.4830996471684E-01 + 131 1.3000000000000E+00 3.2030230801726E-01 2.8997327460480E-01 6.1312585223548E-01 + 132 1.3100000000000E+00 3.2227657120708E-01 2.9388968387245E-01 5.7986712183515E-01 + 133 1.3200000000000E+00 3.2417478597828E-01 2.9763663150203E-01 5.4842815856452E-01 + 134 1.3300000000000E+00 3.2599633263849E-01 3.0121568557280E-01 5.1870915489450E-01 + 135 1.3400000000000E+00 3.2774066105485E-01 3.0462863350783E-01 4.9061578831091E-01 + 136 1.3500000000000E+00 3.2940728991004E-01 3.0787746204769E-01 4.6405891628342E-01 + 137 1.3600000000000E+00 3.3099580585438E-01 3.1096433745675E-01 4.3895428783485E-01 + 138 1.3700000000000E+00 3.3250586256185E-01 3.1389158593064E-01 4.1522227097430E-01 + 139 1.3800000000000E+00 3.3393717969833E-01 3.1666167420689E-01 3.9278759529188E-01 + 140 1.3900000000000E+00 3.3528954181041E-01 3.1927719041805E-01 3.7157910904115E-01 + 141 1.4000000000000E+00 3.3656279714299E-01 3.2174082526403E-01 3.5152955005700E-01 + 142 1.4100000000000E+00 3.3775685639415E-01 3.2405535361818E-01 3.3257532987198E-01 + 143 1.4200000000000E+00 3.3887169141562E-01 3.2622361671402E-01 3.1465633040322E-01 + 144 1.4300000000000E+00 3.3990733386692E-01 3.2824850508652E-01 2.9771571258554E-01 + 145 1.4400000000000E+00 3.4086387383122E-01 3.3013294245884E-01 2.8169973632637E-01 + 146 1.4500000000000E+00 3.4174145840085E-01 3.3187987077105E-01 2.6655759115582E-01 + 147 1.4600000000000E+00 3.4254029023979E-01 3.3349223654028E-01 2.5224123694274E-01 + 148 1.4700000000000E+00 3.4326062613045E-01 3.3497297872060E-01 2.3870525404797E-01 + 149 1.4800000000000E+00 3.4390277551163E-01 3.3632501819793E-01 2.2590670228983E-01 + 150 1.4900000000000E+00 3.4446709901401E-01 3.3755124901015E-01 2.1380498810759E-01 + 151 1.5000000000000E+00 3.4495400699931E-01 3.3865453133112E-01 2.0236173932613E-01 + 152 1.5100000000000E+00 3.4536395810866E-01 3.3963768620013E-01 1.9154068695073E-01 + 153 1.5200000000000E+00 3.4569745782517E-01 3.4050349192251E-01 1.8130755345361E-01 + 154 1.5300000000000E+00 3.4595505705540E-01 3.4125468201446E-01 1.7162994705420E-01 + 155 1.5400000000000E+00 3.4613735073382E-01 3.4189394452130E-01 1.6247726153933E-01 + 156 1.5500000000000E+00 3.4624497645360E-01 3.4242392250444E-01 1.5382058121764E-01 + 157 1.5600000000000E+00 3.4627861312692E-01 3.4284721547158E-01 1.4563259065107E-01 + 158 1.5700000000000E+00 3.4623897967711E-01 3.4316638151647E-01 1.3788748885345E-01 + 159 1.5800000000000E+00 3.4612683376461E-01 3.4338393993892E-01 1.3056090768738E-01 + 160 1.5900000000000E+00 3.4594297054804E-01 3.4350237413116E-01 1.2362983424536E-01 + 161 1.6000000000000E+00 3.4568822148133E-01 3.4352413453990E-01 1.1707253699184E-01 + 162 1.6100000000000E+00 3.4536345314716E-01 3.4345164154329E-01 1.1086849553548E-01 + 163 1.6200000000000E+00 3.4496956612661E-01 3.4328728811562E-01 1.0499833386165E-01 + 164 1.6300000000000E+00 3.4450749390443E-01 3.4303344218400E-01 9.9443756900674E-02 + 165 1.6400000000000E+00 3.4397820180889E-01 3.4269244861533E-01 9.4187490311701E-02 + 166 1.6500000000000E+00 3.4338268598468E-01 3.4226663079957E-01 8.9213223366238E-02 + 167 1.6600000000000E+00 3.4272197239719E-01 3.4175829182042E-01 8.4505554819492E-02 + 168 1.6700000000000E+00 3.4199711586584E-01 3.4116971522471E-01 8.0049941658134E-02 + 169 1.6800000000000E+00 3.4120919912423E-01 3.4050316541689E-01 7.5832650612780E-02 + 170 1.6900000000000E+00 3.4035933190408E-01 3.3976088771597E-01 7.1840712322422E-02 + 171 1.7000000000000E+00 3.3944865004038E-01 3.3894510811885E-01 6.8061878037022E-02 + 172 1.7100000000000E+00 3.3847831459434E-01 3.3805803281712E-01 6.4484578743844E-02 + 173 1.7200000000000E+00 3.3744951099112E-01 3.3710184751499E-01 6.1097886603064E-02 + 174 1.7300000000000E+00 3.3636344816882E-01 3.3607871659427E-01 5.7891478578897E-02 + 175 1.7400000000000E+00 3.3522135773554E-01 3.3499078216898E-01 5.4855602153993E-02 + 176 1.7500000000000E+00 3.3402449313096E-01 3.3384016306818E-01 5.1981043017084E-02 + 177 1.7600000000000E+00 3.3277412878922E-01 3.3262895378089E-01 4.9259094616739E-02 + 178 1.7700000000000E+00 3.3147155929974E-01 3.3135922339175E-01 4.6681529477529E-02 + 179 1.7800000000000E+00 3.3011809856286E-01 3.3003301453190E-01 4.4240572178815E-02 + 180 1.7900000000000E+00 3.2871507893744E-01 3.2865234236423E-01 4.1928873900508E-02 + 181 1.8000000000000E+00 3.2726385037730E-01 3.2721919361862E-01 3.9739488444602E-02 + 182 1.8100000000000E+00 3.2576577955429E-01 3.2573552568871E-01 3.7665849645754E-02 + 183 1.8200000000000E+00 3.2422224896540E-01 3.2420326579859E-01 3.5701750088761E-02 + 184 1.8300000000000E+00 3.2263465602195E-01 3.2262431024507E-01 3.3841321055241E-02 + 185 1.8400000000000E+00 3.2100441212181E-01 3.2100052371865E-01 3.2079013626260E-02 + 186 1.8500000000000E+00 3.1933294170812E-01 3.1933373870482E-01 3.0409580871907E-02 + 187 1.8600000000000E+00 3.1762168130647E-01 3.1762575496524E-01 2.8828061062920E-02 + 188 1.8700000000000E+00 3.1587207852599E-01 3.1587833909753E-01 2.7329761843389E-02 + 189 1.8800000000000E+00 3.1408559102910E-01 3.1409322417139E-01 2.5910245307306E-02 + 190 1.8900000000000E+00 3.1226368548404E-01 3.1227210943794E-01 2.4565313925234E-02 + 191 1.9000000000000E+00 3.1040783648594E-01 3.1041666010880E-01 2.3290997270698E-02 + 192 1.9100000000000E+00 3.0851952543018E-01 3.0852850720111E-01 2.2083539499048E-02 + 193 1.9200000000000E+00 3.0660023944030E-01 3.0660924744446E-01 2.0939387534454E-02 + 194 1.9300000000000E+00 3.0465147007379E-01 3.0466044324562E-01 1.9855179923461E-02 + 195 1.9400000000000E+00 3.0267470801257E-01 3.0268362270695E-01 1.8827736316099E-02 + 196 1.9500000000000E+00 3.0067143153747E-01 3.0068027969450E-01 1.7854047537942E-02 + 197 1.9600000000000E+00 2.9864309427517E-01 2.9865187395181E-01 1.6931266218772E-02 + 198 1.9700000000000E+00 2.9659112090076E-01 2.9659983125569E-01 1.6056697945629E-02 + 199 1.9800000000000E+00 2.9451690392460E-01 2.9452554361037E-01 1.5227792909917E-02 + 200 1.9900000000000E+00 2.9242180152949E-01 2.9243036947658E-01 1.4442138020170E-02 + 201 2.0000000000000E+00 2.9030713851166E-01 2.9031563403231E-01 1.3697449453738E-02 + 202 2.0100000000000E+00 2.8817420715610E-01 2.8818262946231E-01 1.2991565622273E-02 + 203 2.0200000000000E+00 2.8602426686199E-01 2.8603261527345E-01 1.2322440527402E-02 + 204 2.0300000000000E+00 2.8385854473914E-01 2.8386681863331E-01 1.1688137484384E-02 + 205 2.0400000000000E+00 2.8167823591561E-01 2.8168643472961E-01 1.1086823192846E-02 + 206 2.0500000000000E+00 2.7948450391913E-01 2.7949262714808E-01 1.0516762134925E-02 + 207 2.0600000000000E+00 2.7727848107219E-01 2.7728652826692E-01 9.9763112823504E-03 + 208 2.0700000000000E+00 2.7506126890062E-01 2.7506923966567E-01 9.4639150949990E-03 + 209 2.0800000000000E+00 2.7283393855527E-01 2.7284183254690E-01 8.9781007945424E-03 + 210 2.0900000000000E+00 2.7059753124470E-01 2.7060534816893E-01 8.5174738977439E-03 + 211 2.1000000000000E+00 2.6835305867751E-01 2.6836079828826E-01 8.0807139947922E-03 + 212 2.1100000000000E+00 2.6610150351290E-01 2.6610916561015E-01 7.6665707590124E-03 + 213 2.1200000000000E+00 2.6384381981822E-01 2.6385140424620E-01 7.2738601749955E-03 + 214 2.1300000000000E+00 2.6158093353228E-01 2.6158844017775E-01 6.9014609729602E-03 + 215 2.1400000000000E+00 2.5931374293343E-01 2.5932117172396E-01 6.5483112578863E-03 + 216 2.1500000000000E+00 2.5704311911137E-01 2.5705047001371E-01 6.2134053225235E-03 + 217 2.1600000000000E+00 2.5476990644190E-01 2.5477717946035E-01 5.8957906341206E-03 + 218 2.1700000000000E+00 2.5249492306362E-01 2.5250211823848E-01 5.5945649852098E-03 + 219 2.1800000000000E+00 2.5021896135599E-01 2.5022607876204E-01 5.3088737993699E-03 + 220 2.1900000000000E+00 2.4794278841800E-01 2.4794982816303E-01 5.0379075833817E-03 + 221 2.2000000000000E+00 2.4566714654678E-01 2.4567410877014E-01 4.7808995176799E-03 + 222 2.2100000000000E+00 2.4339275371562E-01 2.4339963858684E-01 4.5371231774870E-03 + 223 2.2200000000000E+00 2.4112030405089E-01 2.4112711176832E-01 4.3058903774138E-03 + 224 2.2300000000000E+00 2.3885046830728E-01 2.3885719909678E-01 4.0865491327388E-03 + 225 2.2400000000000E+00 2.3658389434101E-01 2.3659054845471E-01 3.8784817309127E-03 + 226 2.2500000000000E+00 2.3432120758061E-01 2.3432778529561E-01 3.6811029072740E-03 + 227 2.2600000000000E+00 2.3206301149474E-01 2.3206951311198E-01 3.4938581192347E-03 + 228 2.2700000000000E+00 2.2980988805693E-01 2.2981631389999E-01 3.3162219135516E-03 + 229 2.2800000000000E+00 2.2756239820675E-01 2.2756874862074E-01 3.1476963815483E-03 + 230 2.2900000000000E+00 2.2532108230721E-01 2.2532735765770E-01 2.9878096975173E-03 + 231 2.3000000000000E+00 2.2308646059812E-01 2.2309266127006E-01 2.8361147357403E-03 + 232 2.3100000000000E+00 2.2085903364511E-01 2.2086516004182E-01 2.6921877618321E-03 + 233 2.3200000000000E+00 2.1863928278419E-01 2.1864533532638E-01 2.5556271943395E-03 + 234 2.3300000000000E+00 2.1642767056156E-01 2.1643364968637E-01 2.4260524327900E-03 + 235 2.3400000000000E+00 2.1422464116854E-01 2.1423054732864E-01 2.3031027485747E-03 + 236 2.3500000000000E+00 2.1203062087146E-01 2.1203645453413E-01 2.1864362352136E-03 + 237 2.3600000000000E+00 2.0984601843631E-01 2.0985178008258E-01 2.0757288148054E-03 + 238 2.3700000000000E+00 2.0767122554805E-01 2.0767691567190E-01 1.9706732976080E-03 + 239 2.3800000000000E+00 2.0550661722452E-01 2.0551223633207E-01 1.8709784918695E-03 + 240 2.3900000000000E+00 2.0335255222473E-01 2.0335810083342E-01 1.7763683611597E-03 + 241 2.4000000000000E+00 2.0120937345147E-01 2.0121485208937E-01 1.6865812266638E-03 + 242 2.4100000000000E+00 1.9907740834824E-01 1.9908281755331E-01 1.6013690120056E-03 + 243 2.4200000000000E+00 1.9695696929032E-01 1.9696230960970E-01 1.5204965282645E-03 + 244 2.4300000000000E+00 1.9484835396996E-01 1.9485362595933E-01 1.4437407970509E-03 + 245 2.4400000000000E+00 1.9275184577566E-01 1.9275704999855E-01 1.3708904095870E-03 + 246 2.4500000000000E+00 1.9066771416544E-01 1.9067285119265E-01 1.3017449198285E-03 + 247 2.4600000000000E+00 1.8859621503411E-01 1.8860128544311E-01 1.2361142698054E-03 + 248 2.4700000000000E+00 1.8653759107451E-01 1.8654259544884E-01 1.1738182454607E-03 + 249 2.4800000000000E+00 1.8449207213266E-01 1.8449701106139E-01 1.1146859613332E-03 + 250 2.4900000000000E+00 1.8245987555686E-01 1.8246474963406E-01 1.0585553725257E-03 + 251 2.5000000000000E+00 1.8044120654067E-01 1.8044601636489E-01 1.0052728125221E-03 + 252 2.5100000000000E+00 1.7843625845984E-01 1.7844100463363E-01 9.5469255544837E-04 + 253 2.5200000000000E+00 1.7644521320313E-01 1.7644989633256E-01 9.0667640145835E-04 + 254 2.5300000000000E+00 1.7446824149708E-01 1.7447286219130E-01 8.6109328403189E-04 + 255 2.5400000000000E+00 1.7250550322472E-01 1.7251006209548E-01 8.1781889799970E-04 + 256 2.5500000000000E+00 1.7055714773821E-01 1.7056164539951E-01 7.7673534717242E-04 + 257 2.5600000000000E+00 1.6862331416556E-01 1.6862775123320E-01 7.3773081055709E-04 + 258 2.5700000000000E+00 1.6670413171125E-01 1.6670850880246E-01 7.0069922614999E-04 + 259 2.5800000000000E+00 1.6479971995101E-01 1.6480403768411E-01 6.6553999136024E-04 + 260 2.5900000000000E+00 1.6291018912066E-01 1.6291444811467E-01 6.3215767920583E-04 + 261 2.6000000000000E+00 1.6103564039903E-01 1.6103984127336E-01 6.0046176941822E-04 + 262 2.6100000000000E+00 1.5917616618516E-01 1.5918030955926E-01 5.7036639366354E-04 + 263 2.6200000000000E+00 1.5733185036961E-01 1.5733593686270E-01 5.4179009415273E-04 + 264 2.6300000000000E+00 1.5550276860017E-01 1.5550679883093E-01 5.1465559489950E-04 + 265 2.6400000000000E+00 1.5368898854180E-01 1.5369296312808E-01 4.8888958496841E-04 + 266 2.6500000000000E+00 1.5189057013102E-01 1.5189448968960E-01 4.6442251309282E-04 + 267 2.6600000000000E+00 1.5010756582472E-01 1.5011143097102E-01 4.4118839302322E-04 + 268 2.6700000000000E+00 1.4834002084345E-01 1.4834383219132E-01 4.1912461907058E-04 + 269 2.6800000000000E+00 1.4658797340938E-01 1.4659173157086E-01 3.9817179129826E-04 + 270 2.6900000000000E+00 1.4485145497877E-01 1.4485516056385E-01 3.7827354983077E-04 + 271 2.7000000000000E+00 1.4313049046920E-01 1.4313414408564E-01 3.5937641783087E-04 + 272 2.7100000000000E+00 1.4142509848158E-01 1.4142870073473E-01 3.4142965266279E-04 + 273 2.7200000000000E+00 1.3973529151702E-01 1.3973884300955E-01 3.2438510481204E-04 + 274 2.7300000000000E+00 1.3806107618848E-01 1.3806457752030E-01 3.0819708417385E-04 + 275 2.7400000000000E+00 1.3640245342758E-01 1.3640590519561E-01 2.9282223328736E-04 + 276 2.7500000000000E+00 1.3475941868631E-01 1.3476282148435E-01 2.7821940717982E-04 + 277 2.7600000000000E+00 1.3313196213399E-01 1.3313531655255E-01 2.6434955946258E-04 + 278 2.7700000000000E+00 1.3152006884929E-01 1.3152337547546E-01 2.5117563433755E-04 + 279 2.7800000000000E+00 1.2992371900767E-01 1.2992697842499E-01 2.3866246423091E-04 + 280 2.7900000000000E+00 1.2834288806407E-01 1.2834610085239E-01 2.2677667272901E-04 + 281 2.8000000000000E+00 1.2677754693106E-01 1.2678071366643E-01 2.1548658255726E-04 + 282 2.8100000000000E+00 1.2522766215246E-01 1.2523078340703E-01 2.0476212833674E-04 + 283 2.8200000000000E+00 1.2369319607263E-01 1.2369627241451E-01 1.9457477385074E-04 + 284 2.8300000000000E+00 1.2217410700125E-01 1.2217713899448E-01 1.8489743361288E-04 + 285 2.8400000000000E+00 1.2067034937403E-01 1.2067333757841E-01 1.7570439848371E-04 + 286 2.8500000000000E+00 1.1918187390902E-01 1.1918481888008E-01 1.6697126514242E-04 + 287 2.8600000000000E+00 1.1770862775897E-01 1.1771153004787E-01 1.5867486920885E-04 + 288 2.8700000000000E+00 1.1625055465953E-01 1.1625341481299E-01 1.5079322181272E-04 + 289 2.8800000000000E+00 1.1480759507356E-01 1.1481041363381E-01 1.4330544945397E-04 + 290 2.8900000000000E+00 1.1337968633152E-01 1.1338246383620E-01 1.3619173695401E-04 + 291 2.9000000000000E+00 1.1196676276800E-01 1.1196949975016E-01 1.2943327336135E-04 + 292 2.9100000000000E+00 1.1056875585460E-01 1.1057145284259E-01 1.2301220064343E-04 + 293 2.9200000000000E+00 1.0918559432905E-01 1.0918825184651E-01 1.1691156502041E-04 + 294 2.9300000000000E+00 1.0781720432080E-01 1.0781982288660E-01 1.1111527081530E-04 + 295 2.9400000000000E+00 1.0646350947302E-01 1.0646608960125E-01 1.0560803666787E-04 + 296 2.9500000000000E+00 1.0512443106127E-01 1.0512697326116E-01 1.0037535401539E-04 + 297 2.9600000000000E+00 1.0379988810862E-01 1.0380239288455E-01 9.5403447698121E-05 + 298 2.9700000000000E+00 1.0248979749763E-01 1.0249226534908E-01 9.0679238597210E-05 + 299 2.9800000000000E+00 1.0119407407897E-01 1.0119650550052E-01 8.6190308190311E-05 + 300 2.9900000000000E+00 9.9912630776958E-02 9.9915026258251E-02 8.1924864925126E-05 + 301 3.0000000000000E+00 9.8645378691939E-02 9.8647738717675E-02 7.7871712325860E-05 + 302 3.0100000000000E+00 9.7392227199670E-02 9.7394552249588E-02 7.4020218726139E-05 + 303 3.0200000000000E+00 9.6153084047721E-02 9.6155374596594E-02 7.0360288565758E-05 + 304 3.0300000000000E+00 9.4927855448992E-02 9.4930111966617E-02 6.6882335147142E-05 + 305 3.0400000000000E+00 9.3716446172386E-02 9.3718669123586E-02 6.3577254797059E-05 + 306 3.0500000000000E+00 9.2518759630724E-02 9.2520949475343E-02 6.0436402344879E-05 + 307 3.0600000000000E+00 9.1334697965950E-02 9.1336855158857E-02 5.7451567859222E-05 + 308 3.0700000000000E+00 9.0164162131697E-02 9.0166287122788E-02 5.4614954574284E-05 + 309 3.0800000000000E+00 8.9007051973273E-02 8.9009145207479E-02 5.1919157942416E-05 + 310 3.0900000000000E+00 8.7863266305124E-02 8.7865328222422E-02 4.9357145762122E-05 + 311 3.1000000000000E+00 8.6732702985847E-02 8.6734734021266E-02 4.6922239314061E-05 + 312 3.1100000000000E+00 8.5615258990793E-02 8.5617259574430E-02 4.4608095469051E-05 + 313 3.1200000000000E+00 8.4510830482330E-02 8.4512801039365E-02 4.2408689699349E-05 + 314 3.1300000000000E+00 8.3419312877827E-02 8.3421253828538E-02 4.0318299966167E-05 + 315 3.1400000000000E+00 8.2340600915401E-02 8.2342512675184E-02 3.8331491420027E-05 + 316 3.1500000000000E+00 8.1274588717492E-02 8.1276471696879E-02 3.6443101888028E-05 + 317 3.1600000000000E+00 8.0221169852320E-02 8.0223024457001E-02 3.4648228094713E-05 + 318 3.1700000000000E+00 7.9180237393269E-02 7.9182064024117E-02 3.2942212588621E-05 + 319 3.1800000000000E+00 7.8151683976265E-02 7.8153483029355E-02 3.1320631331448E-05 + 320 3.1900000000000E+00 7.7135401855180E-02 7.7137173721819E-02 2.9779281919950E-05 + 321 3.2000000000000E+00 7.6131282955329E-02 7.6133028022083E-02 2.8314172406455E-05 + 322 3.2100000000000E+00 7.5139218925101E-02 7.5140937573826E-02 2.6921510686753E-05 + 323 3.2200000000000E+00 7.4159101185770E-02 7.4160793793623E-02 2.5597694428801E-05 + 324 3.2300000000000E+00 7.3190820979547E-02 7.3192487919005E-02 2.4339301510295E-05 + 325 3.2400000000000E+00 7.2234269415895E-02 7.2235911054819E-02 2.3143080944821E-05 + 326 3.2500000000000E+00 7.1289337516180E-02 7.1290954217866E-02 2.2005944264514E-05 + 327 3.2600000000000E+00 7.0355916256684E-02 7.0357508379867E-02 2.0924957344050E-05 + 328 3.2700000000000E+00 6.9433896610027E-02 6.9435464508911E-02 1.9897332634334E-05 + 329 3.2800000000000E+00 6.8523169585050E-02 6.8524713609344E-02 1.8920421794749E-05 + 330 3.2900000000000E+00 6.7623626265185E-02 6.7625146760142E-02 1.7991708693246E-05 + 331 3.3000000000000E+00 6.6735157845368E-02 6.6736655151821E-02 1.7108802766288E-05 + 332 3.3100000000000E+00 6.5857655667533E-02 6.5859130121923E-02 1.6269432709198E-05 + 333 3.3200000000000E+00 6.4991011254704E-02 6.4992463189126E-02 1.5471440491334E-05 + 334 3.3300000000000E+00 6.4135116343768E-02 6.4136546086001E-02 1.4712775668177E-05 + 335 3.3400000000000E+00 6.3289862916912E-02 6.3291270790461E-02 1.3991489986547E-05 + 336 3.3500000000000E+00 6.2455143231814E-02 6.2456529555946E-02 1.3305732256767E-05 + 337 3.3600000000000E+00 6.1630849850576E-02 6.1632214940359E-02 1.2653743489276E-05 + 338 3.3700000000000E+00 6.0816875667478E-02 6.0818219833817E-02 1.2033852271368E-05 + 339 3.3800000000000E+00 6.0013113935542E-02 6.0014437485223E-02 1.1444470382422E-05 + 340 3.3900000000000E+00 5.9219458291989E-02 5.9220761527713E-02 1.0884088625271E-05 + 341 3.4000000000000E+00 5.8435802782572E-02 5.8437086002998E-02 1.0351272872557E-05 + 342 3.4100000000000E+00 5.7662041884860E-02 5.7663305384641E-02 9.8446603077523E-06 + 343 3.4200000000000E+00 5.6898070530467E-02 5.6899314600295E-02 9.3629558599003E-06 + 344 3.4300000000000E+00 5.6143784126295E-02 5.6145009052934E-02 8.9049288138097E-06 + 345 3.4400000000000E+00 5.5399078574778E-02 5.5400284641110E-02 8.4694095946946E-06 + 346 3.4500000000000E+00 5.4663850293194E-02 5.4665037778257E-02 8.0552867111009E-06 + 347 3.4600000000000E+00 5.3937996232052E-02 5.3939165411079E-02 7.6615038548037E-06 + 348 3.4700000000000E+00 5.3221413892587E-02 5.3222565037048E-02 7.2870571436462E-06 + 349 3.4800000000000E+00 5.2514001343387E-02 5.2515134721028E-02 6.9309925055063E-06 + 350 3.4900000000000E+00 5.1815657236186E-02 5.1816773111069E-02 6.5924031914947E-06 + 351 3.5000000000000E+00 5.1126280820841E-02 5.1127379453386E-02 6.2704274159069E-06 + 352 3.5100000000000E+00 5.0445771959520E-02 5.0446853606544E-02 5.9642461131645E-06 + 353 3.5200000000000E+00 4.9774031140130E-02 4.9775096054887E-02 5.6730808084641E-06 + 354 3.5300000000000E+00 4.9110959488997E-02 4.9112007921218E-02 5.3961915944845E-06 + 355 3.5400000000000E+00 4.8456458782839E-02 4.8457490978771E-02 5.1328752099624E-06 + 356 3.5500000000000E+00 4.7810431460034E-02 4.7811447662483E-02 4.8824632145601E-06 + 357 3.5600000000000E+00 4.7172780631225E-02 4.7173781079593E-02 4.6443202548681E-06 + 358 3.5700000000000E+00 4.6543410089265E-02 4.6544395019590E-02 4.4178424179596E-06 + 359 3.5800000000000E+00 4.5922224318541E-02 4.5923193963535E-02 4.2024556663651E-06 + 360 3.5900000000000E+00 4.5309128503676E-02 4.5310083092768E-02 3.9976143527556E-06 + 361 3.6000000000000E+00 4.4704028537653E-02 4.4704968297026E-02 3.8027998072763E-06 + 362 3.6100000000000E+00 4.4106831029361E-02 4.4107756181990E-02 3.6175189975130E-06 + 363 3.6200000000000E+00 4.3517443310591E-02 4.3518354076281E-02 3.4413032532923E-06 + 364 3.6300000000000E+00 4.2935773442493E-02 4.2936670037921E-02 3.2737070575008E-06 + 365 3.6400000000000E+00 4.2361730221527E-02 4.2362612860278E-02 3.1143068951474E-06 + 366 3.6500000000000E+00 4.1795223184906E-02 4.1796092077510E-02 2.9627001618242E-06 + 367 3.6600000000000E+00 4.1236162615559E-02 4.1237017969531E-02 2.8185041251779E-06 + 368 3.6700000000000E+00 4.0684459546633E-02 4.0685301566508E-02 2.6813549392953E-06 + 369 3.6800000000000E+00 4.0140025765536E-02 4.0140854652910E-02 2.5509067076385E-06 + 370 3.6900000000000E+00 3.9602773817558E-02 3.9603589771122E-02 2.4268305929457E-06 + 371 3.7000000000000E+00 3.9072617009062E-02 3.9073420224638E-02 2.3088139717153E-06 + 372 3.7100000000000E+00 3.8549469410275E-02 3.8550260080855E-02 2.1965596302644E-06 + 373 3.7200000000000E+00 3.8033245857690E-02 3.8034024173471E-02 2.0897850017968E-06 + 374 3.7300000000000E+00 3.7523861956088E-02 3.7524628104509E-02 1.9882214402170E-06 + 375 3.7400000000000E+00 3.7021234080203E-02 3.7021988245979E-02 1.8916135316240E-06 + 376 3.7500000000000E+00 3.6525279376031E-02 3.6526021741189E-02 1.7997184385230E-06 + 377 3.7600000000000E+00 3.6035915761805E-02 3.6036646505719E-02 1.7123052780438E-06 + 378 3.7700000000000E+00 3.5553061928648E-02 3.5553781228074E-02 1.6291545300975E-06 + 379 3.7800000000000E+00 3.5076637340907E-02 3.5077345370017E-02 1.5500574755729E-06 + 380 3.7900000000000E+00 3.4606562236193E-02 3.4607259166610E-02 1.4748156622675E-06 + 381 3.8000000000000E+00 3.4142757625127E-02 3.4143443625958E-02 1.4032403971909E-06 + 382 3.8100000000000E+00 3.3685145290813E-02 3.3685820528682E-02 1.3351522646325E-06 + 383 3.8200000000000E+00 3.3233647788036E-02 3.3234312427118E-02 1.2703806673254E-06 + 384 3.8300000000000E+00 3.2788188442209E-02 3.2788842644262E-02 1.2087633914768E-06 + 385 3.8400000000000E+00 3.2348691348070E-02 3.2349335272470E-02 1.1501461922672E-06 + 386 3.8500000000000E+00 3.1915081368144E-02 3.1915715171915E-02 1.0943824008729E-06 + 387 3.8600000000000E+00 3.1487284130977E-02 3.1487907968822E-02 1.0413325503663E-06 + 388 3.8700000000000E+00 3.1065226029150E-02 3.1065840053484E-02 9.9086402043774E-07 + 389 3.8800000000000E+00 3.0648834217082E-02 3.0649438578065E-02 9.4285069982031E-07 + 390 3.8900000000000E+00 3.0238036608644E-02 3.0238631454208E-02 8.9717266504237E-07 + 391 3.9000000000000E+00 2.9832761874563E-02 2.9833347350445E-02 8.5371587577945E-07 + 392 3.9100000000000E+00 2.9432939439659E-02 2.9433515689431E-02 8.1237188448729E-07 + 393 3.9200000000000E+00 2.9038499479893E-02 2.9039066644992E-02 7.7303756118331E-07 + 394 3.9300000000000E+00 2.8649372919261E-02 2.8649931139018E-02 7.3561483128991E-07 + 395 3.9400000000000E+00 2.8265491426512E-02 2.8266040838182E-02 7.0001042674489E-07 + 396 3.9500000000000E+00 2.7886787411726E-02 2.7887328150516E-02 6.6613564944499E-07 + 397 3.9600000000000E+00 2.7513194022738E-02 2.7513726221838E-02 6.3390614608614E-07 + 398 3.9700000000000E+00 2.7144645141429E-02 2.7145168932036E-02 6.0324169468708E-07 + 399 3.9800000000000E+00 2.6781075379878E-02 2.6781590891228E-02 5.7406600101568E-07 + 400 3.9900000000000E+00 2.6422420076393E-02 2.6422927435786E-02 5.4630650566048E-07 + 401 4.0000000000000E+00 2.6068615291419E-02 2.6069114624249E-02 5.1989420026051E-07 + 402 4.0100000000000E+00 2.5719597803339E-02 2.5720089233118E-02 4.9476345293333E-07 + 403 4.0200000000000E+00 2.5375305104155E-02 2.5375788752543E-02 4.7085184246652E-07 + 404 4.0300000000000E+00 2.5035675395082E-02 2.5036151381909E-02 4.4810000034125E-07 + 405 4.0400000000000E+00 2.4700647582032E-02 2.4701116025328E-02 4.2645146103968E-07 + 406 4.0500000000000E+00 2.4370161271016E-02 2.4370622287036E-02 4.0585251925850E-07 + 407 4.0600000000000E+00 2.4044156763456E-02 2.4044610466704E-02 3.8625209450330E-07 + 408 4.0700000000000E+00 2.3722575051418E-02 2.3723021554673E-02 3.6760160225644E-07 + 409 4.0800000000000E+00 2.3405357812768E-02 2.3405797227107E-02 3.4985483136583E-07 + 410 4.0900000000000E+00 2.3092447406253E-02 2.3092879841079E-02 3.3296782780780E-07 + 411 4.1000000000000E+00 2.2783786866526E-02 2.2784212429590E-02 3.1689878375996E-07 + 412 4.1100000000000E+00 2.2479319899096E-02 2.2479738696521E-02 3.0160793250386E-07 + 413 4.1200000000000E+00 2.2178990875226E-02 2.2179403011531E-02 2.8705744830267E-07 + 414 4.1300000000000E+00 2.1882744826783E-02 2.1883150404905E-02 2.7321135121187E-07 + 415 4.1400000000000E+00 2.1590527441022E-02 2.1590926562341E-02 2.6003541676262E-07 + 416 4.1500000000000E+00 2.1302285055342E-02 2.1302677819701E-02 2.4749708979052E-07 + 417 4.1600000000000E+00 2.1017964651987E-02 2.1018351157719E-02 2.3556540280888E-07 + 418 4.1700000000000E+00 2.0737513852713E-02 2.0737894196659E-02 2.2421089819072E-07 + 419 4.1800000000000E+00 2.0460880913422E-02 2.0461255190957E-02 2.1340555422789E-07 + 420 4.1900000000000E+00 2.0188014718767E-02 2.0188383023808E-02 2.0312271494487E-07 + 421 4.2000000000000E+00 1.9918864776712E-02 1.9919227201745E-02 1.9333702313174E-07 + 422 4.2100000000000E+00 1.9653381213079E-02 1.9653737849188E-02 1.8402435691869E-07 + 423 4.2200000000000E+00 1.9391514766069E-02 1.9391865702959E-02 1.7516176928909E-07 + 424 4.2300000000000E+00 1.9133216780774E-02 1.9133562106792E-02 1.6672743060822E-07 + 425 4.2400000000000E+00 1.8878439203664E-02 1.8878779005810E-02 1.5870057407781E-07 + 426 4.2500000000000E+00 1.8627134577058E-02 1.8627468941007E-02 1.5106144367063E-07 + 427 4.2600000000000E+00 1.8379256033584E-02 1.8379585043706E-02 1.4379124482562E-07 + 428 4.2700000000000E+00 1.8134757290631E-02 1.8135081030012E-02 1.3687209743214E-07 + 429 4.2800000000000E+00 1.7893592644801E-02 1.7893911195259E-02 1.3028699112900E-07 + 430 4.2900000000000E+00 1.7655716966346E-02 1.7656030408453E-02 1.2401974291508E-07 + 431 4.3000000000000E+00 1.7421085693613E-02 1.7421394106711E-02 1.1805495665163E-07 + 432 4.3100000000000E+00 1.7189654827483E-02 1.7189958289703E-02 1.1237798471560E-07 + 433 4.3200000000000E+00 1.6961380925816E-02 1.6961679514098E-02 1.0697489145780E-07 + 434 4.3300000000000E+00 1.6736221097902E-02 1.6736514888009E-02 1.0183241841034E-07 + 435 4.3400000000000E+00 1.6514132998911E-02 1.6514422065450E-02 9.6937951342357E-08 + 436 4.3500000000000E+00 1.6295074824361E-02 1.6295359240798E-02 9.2279488750742E-08 + 437 4.3600000000000E+00 1.6079005304590E-02 1.6079285143269E-02 8.7845612017753E-08 + 438 4.3700000000000E+00 1.5865883699241E-02 1.5866159031398E-02 8.3625457011854E-08 + 439 4.3800000000000E+00 1.5655669791763E-02 1.5655940687546E-02 7.9608687003378E-08 + 440 4.3900000000000E+00 1.5448323883923E-02 1.5448590412407E-02 7.5785467027218E-08 + 441 4.4000000000000E+00 1.5243806790339E-02 1.5244069019540E-02 7.2146439393492E-08 + 442 4.4100000000000E+00 1.5042079833028E-02 1.5042337829921E-02 6.8682700431664E-08 + 443 4.4200000000000E+00 1.4843104835972E-02 1.4843358666508E-02 6.5385778426718E-08 + 444 4.4300000000000E+00 1.4646844119713E-02 1.4647093848831E-02 6.2247612525937E-08 + 445 4.4400000000000E+00 1.4453260495959E-02 1.4453506187603E-02 5.9260532774727E-08 + 446 4.4500000000000E+00 1.4262317262220E-02 1.4262558979355E-02 5.6417241088931E-08 + 447 4.4600000000000E+00 1.4073978196470E-02 1.4074216001093E-02 5.3710793124164E-08 + 448 4.4700000000000E+00 1.3888207551825E-02 1.3888441504986E-02 5.1134581117242E-08 + 449 4.4800000000000E+00 1.3704970051262E-02 1.3705200213073E-02 4.8682317473380E-08 + 450 4.4900000000000E+00 1.3524230882353E-02 1.3524457312002E-02 4.6348019198285E-08 + 451 4.5000000000000E+00 1.3345955692032E-02 1.3346178447801E-02 4.4125993119257E-08 + 452 4.5100000000000E+00 1.3170110581395E-02 1.3170329720671E-02 4.2010821752583E-08 + 453 4.5200000000000E+00 1.2996662100525E-02 1.2996877679813E-02 3.9997349931294E-08 + 454 4.5300000000000E+00 1.2825577243351E-02 1.2825789318289E-02 3.8080672057941E-08 + 455 4.5400000000000E+00 1.2656823442537E-02 1.2657032067909E-02 3.6256119953256E-08 + 456 4.5500000000000E+00 1.2490368564408E-02 1.2490573794154E-02 3.4519251359877E-08 + 457 4.5600000000000E+00 1.2326180903902E-02 1.2326382791135E-02 3.2865838945726E-08 + 458 4.5700000000000E+00 1.2164229179565E-02 1.2164427776581E-02 3.1291859862154E-08 + 459 4.5800000000000E+00 1.2004482528570E-02 1.2004677886863E-02 2.9793485848712E-08 + 460 4.5900000000000E+00 1.1846910501785E-02 1.1847102672055E-02 2.8367073753424E-08 + 461 4.6000000000000E+00 1.1691483058861E-02 1.1691672091029E-02 2.7009156564168E-08 + 462 4.6100000000000E+00 1.1538170563369E-02 1.1538356506588E-02 2.5716434872933E-08 + 463 4.6200000000000E+00 1.1386943777966E-02 1.1387126680635E-02 2.4485768721184E-08 + 464 4.6300000000000E+00 1.1237773859606E-02 1.1237953769375E-02 2.3314169887507E-08 + 465 4.6400000000000E+00 1.1090632354774E-02 1.1090809318564E-02 2.2198794524292E-08 + 466 4.6500000000000E+00 1.0945491194779E-02 1.0945665258787E-02 2.1136936143917E-08 + 467 4.6600000000000E+00 1.0802322691066E-02 1.0802493900777E-02 2.0126018985197E-08 + 468 4.6700000000000E+00 1.0661099530575E-02 1.0661267930776E-02 1.9163591660408E-08 + 469 4.6800000000000E+00 1.0521794771143E-02 1.0521960405929E-02 1.8247321124523E-08 + 470 4.6900000000000E+00 1.0384381836935E-02 1.0384544749724E-02 1.7374986965060E-08 + 471 4.7000000000000E+00 1.0248834513925E-02 1.0248994747465E-02 1.6544475922868E-08 + 472 4.7100000000000E+00 1.0115126945408E-02 1.0115284541788E-02 1.5753776709684E-08 + 473 4.7200000000000E+00 9.9832336275551E-03 9.9833886282167E-03 1.5000975082421E-08 + 474 4.7300000000000E+00 9.8531294050138E-03 9.8532818507595E-03 1.4284249127287E-08 + 475 4.7400000000000E+00 9.7247894665385E-03 9.7249393975420E-03 1.3601864801107E-08 + 476 4.7500000000000E+00 9.5981893406686E-03 9.5983367964843E-03 1.2952171682416E-08 + 477 4.7600000000000E+00 9.4733048914450E-03 9.4734499110177E-03 1.2333598912782E-08 + 478 4.7700000000000E+00 9.3501123141665E-03 9.3502549358403E-03 1.1744651360148E-08 + 479 4.7800000000000E+00 9.2285881311871E-03 9.2287283927150E-03 1.1183905953384E-08 + 480 4.7900000000000E+00 9.1087091877545E-03 9.1088471263071E-03 1.0650008189175E-08 + 481 4.8000000000000E+00 8.9904526478881E-03 8.9905883000627E-03 1.0141668830040E-08 + 482 4.8100000000000E+00 8.8737959902985E-03 8.8739293921280E-03 9.6576607420696E-09 + 483 4.8200000000000E+00 8.7587170043479E-03 8.7588481913089E-03 9.1968158884170E-09 + 484 4.8300000000000E+00 8.6451937860494E-03 8.6453227930714E-03 8.7580224869678E-09 + 485 4.8400000000000E+00 8.5332047341093E-03 8.5333315955826E-03 8.3402222821827E-09 + 486 4.8500000000000E+00 8.4227285460084E-03 8.4228532957924E-03 7.9424079571709E-09 + 487 4.8600000000000E+00 8.3137442141235E-03 8.3138668855551E-03 7.5636206865945E-09 + 488 4.8700000000000E+00 8.2062310218907E-03 8.2063516477920E-03 7.2029477828437E-09 + 489 4.8800000000000E+00 8.1001685400079E-03 8.1002871526943E-03 6.8595204693905E-09 + 490 4.8900000000000E+00 7.9955366226778E-03 7.9956532539656E-03 6.5325117711170E-09 + 491 4.9000000000000E+00 7.8923154038909E-03 7.8924300851051E-03 6.2211344860346E-09 + 492 4.9100000000000E+00 7.7904852937490E-03 7.7905980557306E-03 5.9246392680726E-09 + 493 4.9200000000000E+00 7.6900269748276E-03 7.6901378479412E-03 5.6423128080337E-09 + 494 4.9300000000000E+00 7.5909213985785E-03 7.5910304127197E-03 5.3734760861991E-09 + 495 4.9400000000000E+00 7.4931497817727E-03 7.4932569663749E-03 5.1174827210075E-09 + 496 4.9500000000000E+00 7.3966936029807E-03 7.3967989870226E-03 4.8737174007053E-09 + 497 4.9600000000000E+00 7.3015345990940E-03 7.3016382111064E-03 4.6415943777578E-09 + 498 4.9700000000000E+00 7.2076547618846E-03 7.2077566299571E-03 4.4205560462899E-09 + 499 4.9800000000000E+00 7.1150363346029E-03 7.1151364863910E-03 4.2100715899752E-09 + 500 4.9900000000000E+00 7.0236618086157E-03 7.0237602713471E-03 4.0096356846050E-09 + 501 5.0000000000000E+00 6.9335139200808E-03 6.9336107205624E-03 3.8187672723682E-09 + 502 5.0100000000000E+00 6.8445756466609E-03 6.8446708112848E-03 3.6370083962886E-09 + 503 5.0200000000000E+00 6.7568302042755E-03 6.7569237590257E-03 3.4639230819851E-09 + 504 5.0300000000000E+00 6.6702610438898E-03 6.6703530143482E-03 3.2990962813462E-09 + 505 5.0400000000000E+00 6.5848518483417E-03 6.5849422596944E-03 3.1421328679150E-09 + 506 5.0500000000000E+00 6.5005865292058E-03 6.5006754062491E-03 2.9926566729146E-09 + 507 5.0600000000000E+00 6.4174492236945E-03 6.4175365908411E-03 2.8503095747153E-09 + 508 5.0700000000000E+00 6.3354242915959E-03 6.3355101728804E-03 2.7147506330886E-09 + 509 5.0800000000000E+00 6.2544963122477E-03 6.2545807313329E-03 2.5856552580510E-09 + 510 5.0900000000000E+00 6.1746500815486E-03 6.1747330617307E-03 2.4627144248262E-09 + 511 5.1000000000000E+00 6.0958706090039E-03 6.0959521732185E-03 2.3456339279195E-09 + 512 5.1100000000000E+00 6.0181431148083E-03 6.0182232856357E-03 2.2341336643295E-09 + 513 5.1200000000000E+00 5.9414530269637E-03 5.9415318266345E-03 2.1279469565471E-09 + 514 5.1300000000000E+00 5.8657859784314E-03 5.8658634288316E-03 2.0268199100107E-09 + 515 5.1400000000000E+00 5.7911278043203E-03 5.7912039269971E-03 1.9305107948163E-09 + 516 5.1500000000000E+00 5.7174645391092E-03 5.7175393552758E-03 1.8387894617352E-09 + 517 5.1600000000000E+00 5.6447824139033E-03 5.6448559444439E-03 1.7514367888587E-09 + 518 5.1700000000000E+00 5.5730678537248E-03 5.5731401192001E-03 1.6682441481565E-09 + 519 5.1800000000000E+00 5.5023074748374E-03 5.5023784954892E-03 1.5890129015959E-09 + 520 5.1900000000000E+00 5.4324880821039E-03 5.4325578778602E-03 1.5135539247193E-09 + 521 5.2000000000000E+00 5.3635966663775E-03 5.3636652568573E-03 1.4416871462704E-09 + 522 5.2100000000000E+00 5.2956204019255E-03 5.2956878064433E-03 1.3732411135135E-09 + 523 5.2200000000000E+00 5.2285466438854E-03 5.2286128814561E-03 1.3080525817365E-09 + 524 5.2300000000000E+00 5.1623629257539E-03 5.1624280150975E-03 1.2459661172082E-09 + 525 5.2400000000000E+00 5.0970569569074E-03 5.0971209164533E-03 1.1868337222327E-09 + 526 5.2500000000000E+00 5.0326166201542E-03 5.0326794680458E-03 1.1305144808689E-09 + 527 5.2600000000000E+00 4.9690299693182E-03 4.9690917234170E-03 1.0768742171456E-09 + 528 5.2700000000000E+00 4.9062852268533E-03 4.9063459047439E-03 1.0257851712887E-09 + 529 5.2800000000000E+00 4.8443707814895E-03 4.8444304004829E-03 9.7712569389667E-10 + 530 5.2900000000000E+00 4.7832751859079E-03 4.7833337630466E-03 9.3077995186646E-10 + 531 5.3000000000000E+00 4.7229871544475E-03 4.7230447065090E-03 8.8663764871702E-10 + 532 5.3100000000000E+00 4.6634955608404E-03 4.6635521043416E-03 8.4459376048630E-10 + 533 5.3200000000000E+00 4.6047894359780E-03 4.6048449871791E-03 8.0454828283977E-10 + 534 5.3300000000000E+00 4.5468579657048E-03 4.5469125406132E-03 7.6640598940972E-10 + 535 5.3400000000000E+00 4.4896904886428E-03 4.4897441030171E-03 7.3007620362263E-10 + 536 5.3500000000000E+00 4.4332764940432E-03 4.4333291633968E-03 6.9547258133608E-10 + 537 5.3600000000000E+00 4.3776056196671E-03 4.3776573592722E-03 6.6251290197057E-10 + 538 5.3700000000000E+00 4.3226676496943E-03 4.3227184745855E-03 6.3111887129222E-10 + 539 5.3800000000000E+00 4.2684525126594E-03 4.2685024376374E-03 6.0121593467332E-10 + 540 5.3900000000000E+00 4.2149502794157E-03 4.2149993190508E-03 5.7273309650870E-10 + 541 5.4000000000000E+00 4.1621511611262E-03 4.1621993297618E-03 5.4560274979932E-10 + 542 5.4100000000000E+00 4.1100455072810E-03 4.1100928190373E-03 5.1976051554434E-10 + 543 5.4200000000000E+00 4.0586238037420E-03 4.0586702725193E-03 4.9514508674843E-10 + 544 5.4300000000000E+00 4.0078766708134E-03 4.0079223102952E-03 4.7169808140747E-10 + 545 5.4400000000000E+00 3.9577948613377E-03 3.9578396849946E-03 4.4936390359209E-10 + 546 5.4500000000000E+00 3.9083692588186E-03 3.9084132799111E-03 4.2808960952056E-10 + 547 5.4600000000000E+00 3.8595908755678E-03 3.8596341071498E-03 4.0782478032772E-10 + 548 5.4700000000000E+00 3.8114508508783E-03 3.8114933058001E-03 3.8852140189581E-10 + 549 5.4800000000000E+00 3.7639404492211E-03 3.7639821401326E-03 3.7013374997475E-10 + 550 5.4900000000000E+00 3.7170510584677E-03 3.7170919978214E-03 3.5261828003564E-10 + 551 5.5000000000000E+00 3.6707741881358E-03 3.6708143881900E-03 3.3593352325109E-10 + 552 5.5100000000000E+00 3.6251014676595E-03 3.6251409404810E-03 3.2003998802131E-10 + 553 5.5200000000000E+00 3.5800246446831E-03 3.5800634021505E-03 3.0490006457342E-10 + 554 5.5300000000000E+00 3.5355355833778E-03 3.5355736371842E-03 2.9047793502766E-10 + 555 5.5400000000000E+00 3.4916262627824E-03 3.4916636244382E-03 2.7673948870456E-10 + 556 5.5500000000000E+00 3.4482887751661E-03 3.4483254560017E-03 2.6365223975717E-10 + 557 5.5600000000000E+00 3.4055153244135E-03 3.4055513355824E-03 2.5118524951819E-10 + 558 5.5700000000000E+00 3.3632982244332E-03 3.3633335769146E-03 2.3930905310721E-10 + 559 5.5800000000000E+00 3.3216298975873E-03 3.3216646021886E-03 2.2799558890822E-10 + 560 5.5900000000000E+00 3.2805028731426E-03 3.2805369405022E-03 2.1721813124013E-10 + 561 5.6000000000000E+00 3.2399097857441E-03 3.2399432263338E-03 2.0695122674642E-10 + 562 5.6100000000000E+00 3.1998433739090E-03 3.1998761980368E-03 1.9717063407801E-10 + 563 5.6200000000000E+00 3.1602964785415E-03 3.1603286963542E-03 1.8785326548442E-10 + 564 5.6300000000000E+00 3.1212620414692E-03 3.1212936629545E-03 1.7897713174891E-10 + 565 5.6400000000000E+00 3.0827331039990E-03 3.0827641389881E-03 1.7052129041056E-10 + 566 5.6500000000000E+00 3.0447028054936E-03 3.0447332636637E-03 1.6246579526681E-10 + 567 5.6600000000000E+00 3.0071643819674E-03 3.0071942728442E-03 1.5479164883686E-10 + 568 5.6700000000000E+00 2.9701111647034E-03 2.9701404976629E-03 1.4748075740872E-10 + 569 5.6800000000000E+00 2.9335365788875E-03 2.9335653631589E-03 1.4051588791498E-10 + 570 5.6900000000000E+00 2.8974341422637E-03 2.8974623869312E-03 1.3388062664581E-10 + 571 5.7000000000000E+00 2.8617974638073E-03 2.8618251778127E-03 1.2755934022296E-10 + 572 5.7100000000000E+00 2.8266202424172E-03 2.8266474345618E-03 1.2153713881407E-10 + 573 5.7200000000000E+00 2.7918962656263E-03 2.7919229445732E-03 1.1579984023548E-10 + 574 5.7300000000000E+00 2.7576194083303E-03 2.7576455826064E-03 1.1033393625068E-10 + 575 5.7400000000000E+00 2.7237836315344E-03 2.7238093095326E-03 1.0512656078912E-10 + 576 5.7500000000000E+00 2.6903829811177E-03 2.6904081710991E-03 1.0016545914080E-10 + 577 5.7600000000000E+00 2.6574115866154E-03 2.6574362967109E-03 9.5438958740964E-11 + 578 5.7700000000000E+00 2.6248636600173E-03 2.6248878982301E-03 9.0935941532172E-11 + 579 5.7800000000000E+00 2.5927334945851E-03 2.5927572687923E-03 8.6645817745647E-11 + 580 5.7900000000000E+00 2.5610154636845E-03 2.5610387816391E-03 8.2558500465857E-11 + 581 5.8000000000000E+00 2.5297040196351E-03 2.5297268889683E-03 7.8664381683060E-11 + 582 5.8100000000000E+00 2.4987936925770E-03 2.4988161207993E-03 7.4954309800923E-11 + 583 5.8200000000000E+00 2.4682790893520E-03 2.4683010838557E-03 7.1419567665503E-11 + 584 5.8300000000000E+00 2.4381548924024E-03 2.4381764604634E-03 6.8051851865615E-11 + 585 5.8400000000000E+00 2.4084158586847E-03 2.4084370074637E-03 6.4843253132151E-11 + 586 5.8500000000000E+00 2.3790568185987E-03 2.3790775551438E-03 6.1786237683452E-11 + 587 5.8600000000000E+00 2.3500726749326E-03 2.3500930061804E-03 5.8873629174466E-11 + 588 5.8700000000000E+00 2.3214584018222E-03 2.3214783345997E-03 5.6098591682435E-11 + 589 5.8800000000000E+00 2.2932090437262E-03 2.2932285847525E-03 5.3454613760515E-11 + 590 5.8900000000000E+00 2.2653197144149E-03 2.2653388703030E-03 5.0935492801091E-11 + 591 5.9000000000000E+00 2.2377855959746E-03 2.2378043732327E-03 4.8535320344618E-11 + 592 5.9100000000000E+00 2.2106019378254E-03 2.2106203428590E-03 4.6248468155153E-11 + 593 5.9200000000000E+00 2.1837640557537E-03 2.1837820948666E-03 4.4069574981227E-11 + 594 5.9300000000000E+00 2.1572673309583E-03 2.1572850103546E-03 4.1993533718173E-11 + 595 5.9400000000000E+00 2.1311072091099E-03 2.1311245348954E-03 4.0015479323932E-11 + 596 5.9500000000000E+00 2.1052791994252E-03 2.1052961776089E-03 3.8130777489284E-11 + 597 5.9600000000000E+00 2.0797788737534E-03 2.0797955102490E-03 3.6335013540777E-11 + 598 5.9700000000000E+00 2.0546018656759E-03 2.0546181663032E-03 3.4623981991853E-11 + 599 5.9800000000000E+00 2.0297438696194E-03 2.0297598401058E-03 3.2993676630505E-11 + 600 5.9900000000000E+00 2.0052006399817E-03 2.0052162859638E-03 3.1440281154550E-11 + +# +#ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) +#scalar-relativistic version 4.0.1 06/04/2019 +# +#While it is not required under the terms of the GNU GPL, it is +#suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) +#in any publication utilizing these pseudopotentials. +# +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Al 13.00 3 2 4 psp8 +# +# n l f + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 1.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 2 +# +# l, rc, ep, ncon, nbas, qcut + 0 1.92000 -0.28491 4 8 5.00000 + 1 1.94000 -0.09967 4 8 6.50000 + 2 1.94000 0.05000 4 8 7.20000 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.82255 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 2.80000 + 1 2 2.80000 + 2 2 1.50000 +# +# MODEL CORE CHARGE +# icmod, fcfact, rcfact + 3 5.00000 1.30000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -12.00 12.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.0000 0.0100 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + +# *********************************************************************************************** # +# Copyright (c) 2022 Material Physics & Mechanics Group, Georgia Tech # +# Distributed under GNU General Public License 3 (GPL) (https://www.gnu.org/licenses/) # +# Mostafa Faghih Shojaei, John E. Pask, Andrew J. Medford, and Phanish Suryanarayana. # +# "Soft and transferable pseudopotentials from multi-objective optimization." # +# Computer Physics Communications 283 (2023): 108594. (https://doi.org/10.1016/j.cpc.2022.108594) # +# Acknowledgment: U.S. Department of Energy (DOE), Office of Science (SC): DE-SC0019410 # +# *********************************************************************************************** # +# Ecut (1e-3 Ha/atom accuracy): 9 Ha # +# Ecut (1e-4 Ha/atom accuracy): 14 Ha # +# Mesh size (1e-3 Ha/atom accuracy, 12th order FD): 0.51 Bohr # +# Mesh size (1e-4 Ha/atom accuracy, 12th order FD): 0.41 Bohr # +# These are estimates. Actual spacing should always be determined by refining the mesh # +# (or equivalently increasing Ecut) until desired error is achieved. # +# *********************************************************************************************** # + + diff --git a/tests/outputs/Al_socket_volchange.sparc/single-points/sp_image03/SPARC.inpt b/tests/outputs/Al_socket_volchange.sparc/single-points/sp_image03/SPARC.inpt new file mode 100644 index 00000000..e2c54187 --- /dev/null +++ b/tests/outputs/Al_socket_volchange.sparc/single-points/sp_image03/SPARC.inpt @@ -0,0 +1,20 @@ +# Input File Generated By SPARC ASE Calculator + +LATVEC: +7.88299253392875 0.00000000000000 0.00000000000000 +0.00000000000000 7.88299253392875 0.00000000000000 +0.00000000000000 0.00000000000000 7.88299253392875 +LATVEC_SCALE: 1.00000000000000 1.00000000000000 1.00000000000000 +BC: P P P +EXCHANGE_CORRELATION: GGA_PBE +FD_GRID: 15 15 15 +KPOINT_GRID: 1 1 1 +PRECOND_KERKER_THRESH: 0.00000000000000 +ELEC_TEMP_TYPE: Fermi-Dirac +ELEC_TEMP: 300.00000000000000 +MIXING_PARAMETER: 1.00000000000000 +TOL_SCF: 0.00100000000000 +RELAX_FLAG: 0 +CALC_STRESS: 1 +PRINT_ATOMS: 1 +PRINT_FORCES: 1 diff --git a/tests/outputs/Al_socket_volchange.sparc/single-points/sp_image03/SPARC.ion b/tests/outputs/Al_socket_volchange.sparc/single-points/sp_image03/SPARC.ion new file mode 100644 index 00000000..142b8c09 --- /dev/null +++ b/tests/outputs/Al_socket_volchange.sparc/single-points/sp_image03/SPARC.ion @@ -0,0 +1,15 @@ +# Ion File Generated by SPARC ASE Calculator +# +# ASE-SORT: +# 0 1 2 3 +# END ASE-SORT + +ATOM_TYPE: Al +N_TYPE_ATOM: 4 +PSEUDO_POT: 13_Al_3_1.9_1.9_pbe_n_v1.0.psp8 +COORD: +0.34814184943268 0.08496305907586 0.01878244000876 +-0.36271355722600 3.88750493043546 3.87244534387989 +3.92539131682184 -0.12204053467088 3.93296742007826 +3.84860969485622 3.68576327828906 0.17218448446480 + diff --git a/tests/outputs/Al_socket_volchange.sparc/single-points/sp_image03/SPARC.out b/tests/outputs/Al_socket_volchange.sparc/single-points/sp_image03/SPARC.out new file mode 100644 index 00000000..79a60c7f --- /dev/null +++ b/tests/outputs/Al_socket_volchange.sparc/single-points/sp_image03/SPARC.out @@ -0,0 +1,134 @@ +*************************************************************************** +* SPARC (version Oct 31, 2023) * +* Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * +* Distributed under GNU General Public License 3 (GPL) * +* Start time: Thu Jan 18 08:03:29 2024 * +*************************************************************************** + Input parameters +*************************************************************************** +LATVEC_SCALE: 1 1 1 +LATVEC: +7.882992533928750 0.000000000000000 0.000000000000000 +0.000000000000000 7.882992533928750 0.000000000000000 +0.000000000000000 0.000000000000000 7.882992533928750 +FD_GRID: 15 15 15 +FD_ORDER: 12 +BC: P P P +KPOINT_GRID: 1 1 1 +KPOINT_SHIFT: 0 0 0 +SPIN_TYP: 0 +ELEC_TEMP_TYPE: Fermi-Dirac +SMEARING: 0.000950043469 +EXCHANGE_CORRELATION: GGA_PBE +NSTATES: 12 +CHEB_DEGREE: 17 +CHEFSI_BOUND_FLAG: 0 +CALC_STRESS: 1 +MAXIT_SCF: 100 +MINIT_SCF: 2 +MAXIT_POISSON: 3000 +TOL_SCF: 1.00E-03 +POISSON_SOLVER: AAR +TOL_POISSON: 1.00E-05 +TOL_LANCZOS: 1.00E-02 +TOL_PSEUDOCHARGE: 1.00E-06 +MIXING_VARIABLE: density +MIXING_PRECOND: kerker +TOL_PRECOND: 2.76E-04 +PRECOND_KERKER_KTF: 1 +PRECOND_KERKER_THRESH: 0 +MIXING_PARAMETER: 1 +MIXING_HISTORY: 7 +PULAY_FREQUENCY: 1 +PULAY_RESTART: 0 +REFERENCE_CUTOFF: 0.5 +RHO_TRIGGER: 4 +NUM_CHEFSI: 1 +FIX_RAND: 0 +VERBOSITY: 1 +PRINT_FORCES: 1 +PRINT_ATOMS: 1 +PRINT_EIGEN: 0 +PRINT_DENSITY: 0 +PRINT_ENERGY_DENSITY: 0 +OUTPUT_FILE: SPARC +*************************************************************************** + Cell +*************************************************************************** +Lattice vectors (Bohr): +7.882992533928750 0.000000000000000 0.000000000000000 +0.000000000000000 7.882992533928750 0.000000000000000 +0.000000000000000 0.000000000000000 7.882992533928750 +Volume: 4.8986154253E+02 (Bohr^3) +Density: 2.2031971206E-01 (amu/Bohr^3), 2.4688747266E+00 (g/cc) +*************************************************************************** + Parallelization +*************************************************************************** +NP_SPIN_PARAL: 1 +NP_KPOINT_PARAL: 1 +NP_BAND_PARAL: 2 +NP_DOMAIN_PARAL: 1 1 1 +NP_DOMAIN_PHI_PARAL: 1 1 2 +EIG_SERIAL_MAXNS: 1500 +*************************************************************************** + Initialization +*************************************************************************** +Number of processors : 2 +Mesh spacing : 0.525533 (Bohr) +Number of symmetry adapted k-points: 1 +Output printed to : SPARC.out +Total number of atom types : 1 +Total number of atoms : 4 +Total number of electrons : 12 +Atom type 1 (valence electrons) : Al 3 +Pseudopotential : 13_Al_3_1.9_1.9_pbe_n_v1.0.psp8 +Atomic mass : 26.9815385 +Pseudocharge radii of atom type 1 : 7.36 7.36 7.36 (x, y, z dir) +Number of atoms of type 1 : 4 +Estimated total memory usage : 3.01 MB +Estimated memory per processor : 1.50 MB +=================================================================== + Self Consistent Field (SCF#1) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.2651344754E+00 2.028E-01 0.018 +2 -2.2666991193E+00 2.472E-01 0.007 +3 -2.2641458016E+00 1.047E-01 0.007 +4 -2.2638828224E+00 5.919E-02 0.007 +5 -2.2638142438E+00 1.442E-02 0.006 +6 -2.2638150695E+00 1.529E-02 0.006 +7 -2.2638084699E+00 1.668E-03 0.006 +8 -2.2638077756E+00 1.169E-03 0.006 +9 -2.2638075048E+00 5.802E-04 0.006 +Total number of SCF: 9 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.2638075048E+00 (Ha/atom) +Total free energy : -9.0552300193E+00 (Ha) +Band structure energy : 3.5437936851E-01 (Ha) +Exchange correlation energy : -4.2791320655E+00 (Ha) +Self and correction energy : -1.2498805405E+01 (Ha) +-Entropy*kb*T : -2.6332920571E-03 (Ha) +Fermi level : 1.0712409303E-01 (Ha) +RMS force : 5.9914302832E-03 (Ha/Bohr) +Maximum force : 7.3681031524E-03 (Ha/Bohr) +Time for force calculation : 0.013 (sec) +Pressure : 4.9470135481E+00 (GPa) +Maximum stress : 2.8951496890E+01 (GPa) +Time for stress calculation : 0.024 (sec) +*************************************************************************** + Timing info +*************************************************************************** +Total walltime : 0.182 sec +___________________________________________________________________________ + +*************************************************************************** +* Material Physics & Mechanics Group, Georgia Tech * +* PI: Phanish Suryanarayana * +* List of contributors: See the documentation * +* Citation: See README.md or the documentation for details * +* Acknowledgements: U.S. DOE SC (DE-SC0019410), U.S. DOE NNSA (ASC) * +* {Preliminary developments: U.S. NSF (1333500,1663244,1553212)} * +*************************************************************************** + diff --git a/tests/outputs/Al_socket_volchange.sparc/single-points/sp_image03/SPARC.static b/tests/outputs/Al_socket_volchange.sparc/single-points/sp_image03/SPARC.static new file mode 100644 index 00000000..ad94fca5 --- /dev/null +++ b/tests/outputs/Al_socket_volchange.sparc/single-points/sp_image03/SPARC.static @@ -0,0 +1,18 @@ +*************************************************************************** + Atom positions +*************************************************************************** +Fractional coordinates of Al: + 0.0441636660 0.0107780210 0.0023826535 + 0.9539878345 0.4931509086 0.4912405190 + 0.4979570005 0.9845185018 0.4989180699 + 0.4882168388 0.4675588950 0.0218425279 +Total free energy (Ha): -9.055230019263519E+00 +Atomic forces (Ha/Bohr): + 4.1781641350E-03 -3.8149257152E-03 -1.6645408146E-04 + -5.9870939391E-03 4.9750737355E-04 2.3869055006E-03 + 2.6554691309E-03 -1.5437864999E-03 3.2513858154E-03 + -8.4653932684E-04 4.8612048415E-03 -5.4718372345E-03 +Stress (GPa): + -2.8951496890E+01 -4.1737032390E-01 -2.6525391877E-01 + -4.1737032390E-01 -1.2291874451E+00 1.7633488643E-01 + -2.6525391877E-01 1.7633488643E-01 1.5339643691E+01 diff --git a/tests/outputs/Al_socket_volchange.sparc/single-points/sp_image03/sparc.log b/tests/outputs/Al_socket_volchange.sparc/single-points/sp_image03/sparc.log new file mode 100644 index 00000000..c4d69bed --- /dev/null +++ b/tests/outputs/Al_socket_volchange.sparc/single-points/sp_image03/sparc.log @@ -0,0 +1,1250 @@ + +******************************************************************************** +SPARC program started by SPARC-X-API at 2024-01-18T08:03:29.105007 +command: mpirun -n 2 --oversubscribe ../../../../lib/sparc -name SPARC + + +Creating SPARC_INPUT_MPI datatype took 0.010 ms +Initializing ... +Checking input arguments parsed by command line. + +Checking inputs parsed by commandline took 0.408 ms + +Set default values took 0.002 ms +Reading input file SPARC.inpt + +Reading input file took 3.921 ms +Reading ion file SPARC.ion +Number of atom types : 1. +Total number of atoms: 4. + +Time for finding element is 0.001 ms +Element type for atom_type Al is Al +Default atomic mass for Al is 26.981538 +pseudo_dir # 1 = 13_Al_3_1.9_1.9_pbe_n_v1.0.psp8 + +Reading ion file took 3.651 ms +Reading pseudopotential (PSP) file. +Reading pseudopotential: 13_Al_3_1.9_1.9_pbe_n_v1.0.psp8 +Input element type: Al +pspcod = 8, pspxc = 11 + +fchrg = 5.00000000 > 0.0 (icmod != 0) +This pseudopotential contains non-linear core correction. + +fchrg = 5.000000, READING MODEL CORE CHARGE! + +l = 0, r_core read 1.92652, change to rmax where |UdV| < 1E-8, 1.94000. +l = 1, r_core read 1.94971, change to rmax where |UdV| < 1E-8, 1.96000. +l = 2, r_core read 1.94971, change to rmax where |UdV| < 1E-8, 1.96000. + +Reading pseudopotential file took 4.590 ms + +Freeing SPARC_INPUT_MPI datatype took 0.001 ms +Broadcasting Atom info. using MPI_Pack & MPI_Unpack in SPARC took 0.035 ms +XC GGA_PBE decomposition: +ixc: 2 3 0 0, with option 1 1 +isgradient 1, usefock: 0 +spin_typ: 0, SOC_flag: 0, Nspin: 1, Nspinor: 1, Nspinor_eig 1, occfac 2.00 +Nspdentd: 1, Nspdend: 1, Nspden: 1, Nmag: 0 + +Checking existence of (0) out file(s) took 0.686 ms + + +CELL_TYP: 0 + + +Range: + 7.882993 7.882993 7.882993 + +COORD AFTER MAPPING: + 0.348142 0.084963 0.018782 + 7.520279 3.887505 3.872445 + 3.925391 7.760952 3.932967 + 3.848610 3.685763 0.172184 + +Max eigenvalue of -0.5*Lap is 37.6077656840748, time taken: 0.065 ms +h_eff = 0.53, npl = 17 +[k1_red,k2_red,k3_red] = 0.0000 0.0000 0.0000 +After symmetry reduction, Nkpts_sym = 1 +k1[ 0]: 0.0000, k2[ 0]: 0.0000, k3[ 0]: 0.0000, kptwt[ 0]: 1.000 + +rank = 0, Copying data from SPARC_Input into SPARC & set up subcomm took 1.302 ms +Set up communicators. + +--set up spincomm took 0.026 ms + +--set up kptcomm took 0.005 ms + + kpt_topo #0, kptcomm topology dims = {1, 1, 2}, nodes/proc = {15.00,15.00,7.50} + +--set up bandcomm took 0.005 ms +rank = 0, dmcomm dims = {1, 1, 1} +gridsizes = [15, 15, 15], Nstates = 12, dmcomm dims = [1, 1, 1] + +--set up dmcomm took 0.005 ms + +--set up blacscomm took 0.006 ms +rank = 0, size_blacscomm = 2, ScaLAPACK topology Dims = (2, 1) +nproc = 2, size_blacscomm = 2 = dims[0] * dims[1] = (2, 1) +rank = 0, my blacs rank = 0, BLCYC size (3375, 6), actual size (3375, 6) +rank = 0, mb = nb = 12, mbQ = nbQ = 64 +rank = 0, nr_Hp = 12, nc_Hp = 12 +======================================================================== +Poisson domain decomposition:np total = 2, {Nx, Ny, Nz} = {15, 15, 15} +nproc used = 2 = {1, 1, 2}, nodes/proc = {15.00, 15.00, 7.50} + + +--set up dmcomm_phi took 0.018 ms +======Set_D2D_Target: find receivers in each process (c_ndgrid) in send_comm took 0.000 ms +======Set_D2D_Target: Gather and Scatter receivers in send_comm took 0.005 ms + +----------------------------------------------- +Parallelization summary +Total number of processors: 2 +----------------------------------------------- +== Psi domain == +Total number of processors used for Psi domain: 2 +npspin : 1 +# of spin per spincomm : 1 +npkpt : 1 +# of k-points per kptcomm : 1 +npband : 2 +# of bands per bandcomm : 6 +npdomain: 1 +Embeded Cartesian topology dims: (1,1,1) +# of FD-grid points per processor: 3375 = (15,15,15) +----------------------------------------------- +== Phi domain == +Total number of processors used for Phi domain: 2 +Embeded Cartesian topology dims: (1,1,2) +# of FD-grid points per processor: 1800 = (15,15,8) +----------------------------------------------- + +Calculate_SplineDerivRadFun took 0.115 ms +Rbmax_x = 15.255328, Rbmax_y = 15.255328, Rbmax_z = 15.255328 +rlen_ex = 74088, nxp = 42, nyp = 42, nzp = 42 +time spent on qsort: 0.213 ms. +time spent on vectorized spline interp: 0.364 ms. +Z = 3,rb_x = 8.607664,rb_y = 8.607664,rb_z = 8.607664,error = 1.220E-09,Bint = -3.0000000012200 +Z = 3,rb_x = 5.283832,rb_y = 5.283832,rb_z = 5.283832,error = 6.846E-06,Bint = -3.0000068458380 +Z = 3,rb_x = 6.945748,rb_y = 6.945748,rb_z = 6.945748,error = 5.326E-07,Bint = -2.9999994674043 +Z = 3,rb_x = 6.114790,rb_y = 6.114790,rb_z = 6.114790,error = 1.347E-05,Bint = -2.9999865300003 +Z = 3,rb_x = 6.530269,rb_y = 6.530269,rb_z = 6.530269,error = 2.855E-06,Bint = -3.0000028546913 +dx = 0.525533, dy = 0.525533, dz = 0.525533, Ncube_x = 14, Ncube_y = 14, Ncube_z = 14 +ityp = 0, converged in 5 iters, err_cur = 5.33E-07, TOL = 1.00E-06, rb = {6.945748, 6.945748, 6.945748}, after proj to grid rb = {7.357460, 7.357460, 7.357460} +time for finding rb using bisection: 0.252 ms. + +Calculating rb for all atom types took 1.312 ms +---------------------- +Estimated memory usage +Total: 3.01 MB +orbitals : 2.01 MB +global sized vectors : 738.28 kB +subspace matrices : 3.38 kB +others : 279.83 kB +---------------------------------------------- +Estimated memory usage per processor: 1.50 MB +SocketSCFCOUNT is 0 +Start ground-state calculation. + +Computing nearest neighbor distance (5.024 Bohr) takes 0.001 ms + +WARNING: REFERENCE_CUFOFF (0.500000 Bohr) < MESH_SPACING (dx 0.525533 Bohr, dy 0.525533 Bohr, dz 0.525533 Bohr) in SCF#1 +Calculating electron density ... +Finding atoms that influence the local process domain ... + +Finding influencing atoms took 0.003 ms +Calculating pseudocharge density ... +the global sum of int_b = -12.0000000721836, sum_int_rho = 11.6707371439390 +PosCharge = 12.000000072184, NegCharge = -11.670737143939, scal_fac = 1.028212693353 +After scaling, int_rho = 12.0000000721836, PosCharge + NegCharge - NetCharge = 3.553e-15 +--Calculate Vref took 0.368 ms +--Calculate rho_guess took 1.907 ms + + integral of b = -12.0000000721836, + int{b} + Nelectron + NetCharge = -7.218e-08, + Esc = -12.4988054049160, + MPI_Allreduce took 0.010 ms + +Calculating b & b_ref took 4.680 ms +Finding atoms that has nonlocal influence on the local process domain ... +rank = 0, time for nonlocal influencing atoms: 0.018 ms + +Finding nonlocal influencing atoms in psi-domain took 0.025 ms +Calculate nonlocal projectors ... +rank = 0, Time for spherical harmonics: 0.020 ms + +Calculating nonlocal projectors in psi-domain took 0.092 ms +Finding atoms that has nonlocal influence on the local process domain ... +rank = 0, time for nonlocal influencing atoms: 0.008 ms + +Finding nonlocal influencing atoms in kptcomm_topo took 0.014 ms +Calculate nonlocal projectors ... +rank = 0, Time for spherical harmonics: 0.011 ms + +Calculating nonlocal projectors in kptcomm_topo took 0.036 ms +Initializing Kohn-Sham orbitals ... +Finished setting random orbitals. Time taken: 0.231 ms +Initializing electron density ... +Start SCF calculation ... +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000007218357, int_rho = 12.00000007218357, int_b + int_rho = -3.553e-15, checking this took 0.004 ms +2-norm of RHS = 34.2184113984360, which took 0.003 ms + +iter_count = 54, r_2norm = 3.342e-04, tol*||rhs|| = 3.422e-04 + +Anderson update took 0.597 ms, out of which F'*F took 0.169 ms; b-Ax took 1.176 ms, out of which Lap took 1.149 ms +Solving Poisson took 2.147 ms +rank = 0, XC calculation took 0.278 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.012 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.009 ms +rank = 0, Veff calculation and Bcast (non-blocking) took 0.049 ms +------------- +SCF iter 1 +------------- + +Time for setting up initial guess for Lanczos: 0.020 ms + +Start Lanczos algorithm ... +Wait for veff to be bcasted took 0.000 ms +rank = 0, One H*x took 0.093 ms + Lanczos iter 13, eigmin = -0.221333219, eigmax = 37.320521580, err_eigmin = 2.138e-04, err_eigmax = 8.615e-03, taking 0.750 ms. +rank = 0, Lanczos took 0.760 ms, eigmin = -0.221333218929, eigmax = 37.693726795947 + + Chebfilt 1, in Chebyshev filtering, lambda_cutoff = 18.686197, lowerbound = -0.321333, upperbound = 37.693727 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 2.810 ms +rank = 0, Distribute orbital to block cyclic format took 0.143 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.185 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.396 ms +rank = 0, finding HY took 0.249 ms +rank = 0, distributing HY into block cyclic form took 0.091 ms +rank = 0, finding Y'*HY took 0.054 ms +Rank 0, Project_Hamiltonian used 0.828 ms +Total time for projection: 0.831 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.218 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.054 ms +rank = 0, Solve_Generalized_EigenProblem used 0.284 ms + first calculated eigval = 0.458972383187107 + last calculated eigval = 1.441383956754944 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = 0.45897238318711 +lambda[ 2] = 0.67717582084171 +lambda[ 3] = 0.71400148909842 +lambda[ 4] = 0.77145610010372 +lambda[ 5] = 0.89292447038579 +lambda[ 6] = 0.90578760926484 +lambda[ 7] = 1.00370580304540 +lambda[ 8] = 1.09830683884717 +lambda[ 9] = 1.20054573003246 +lambda[ 10] = 1.30443650720017 +lambda[ 11] = 1.38758575671350 +lambda[ 12] = 1.44138395675494 +==subpsace eigenproblem: bcast eigvals took 0.001 ms +Total time for solving subspace eigenvalue problem: 0.286 ms +rank = 0, subspace rotation using ScaLAPACK took 0.022 ms +rank = 0, Distributing orbital back into band + domain format took 0.055 ms +rank = 0, Subspace_Rotation used 0.098 ms + +Total time for subspace rotation: 0.100 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.041 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.987424717631 calculate fermi energy took 0.049 ms + + Chebfilt 2, in Chebyshev filtering, lambda_cutoff = 1.541384, lowerbound = -0.321333, upperbound = 37.693727 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 2.835 ms +rank = 0, Distribute orbital to block cyclic format took 0.037 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.025 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.075 ms +rank = 0, finding HY took 0.151 ms +rank = 0, distributing HY into block cyclic form took 0.140 ms +rank = 0, finding Y'*HY took 0.027 ms +Rank 0, Project_Hamiltonian used 0.411 ms +Total time for projection: 0.412 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.045 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.043 ms +rank = 0, Solve_Generalized_EigenProblem used 0.107 ms + first calculated eigval = -0.162643007219094 + last calculated eigval = 0.542947764655100 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.16264300721909 +lambda[ 2] = 0.06923536801445 +lambda[ 3] = 0.08307293113932 +lambda[ 4] = 0.12232924396089 +lambda[ 5] = 0.17681003233949 +lambda[ 6] = 0.23478851484204 +lambda[ 7] = 0.28980920904356 +lambda[ 8] = 0.36372769237911 +lambda[ 9] = 0.38171019791524 +lambda[ 10] = 0.40172653402179 +lambda[ 11] = 0.44073150126833 +lambda[ 12] = 0.54294776465510 +==subpsace eigenproblem: bcast eigvals took 0.001 ms +Total time for solving subspace eigenvalue problem: 0.112 ms +rank = 0, subspace rotation using ScaLAPACK took 0.064 ms +rank = 0, Distributing orbital back into band + domain format took 0.038 ms +rank = 0, Subspace_Rotation used 0.119 ms + +Total time for subspace rotation: 0.120 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.003 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.273528123618 calculate fermi energy took 0.006 ms + + Chebfilt 3, in Chebyshev filtering, lambda_cutoff = 0.642948, lowerbound = -0.321333, upperbound = 37.693727 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 2.837 ms +rank = 0, Distribute orbital to block cyclic format took 0.026 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.023 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.059 ms +rank = 0, finding HY took 0.151 ms +rank = 0, distributing HY into block cyclic form took 0.033 ms +rank = 0, finding Y'*HY took 0.025 ms +Rank 0, Project_Hamiltonian used 0.321 ms +Total time for projection: 0.321 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.020 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.030 ms +rank = 0, Solve_Generalized_EigenProblem used 0.093 ms + first calculated eigval = -0.221197318794372 + last calculated eigval = 0.384907683241198 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22119731879437 +lambda[ 2] = 0.05778866088526 +lambda[ 3] = 0.06553872039582 +lambda[ 4] = 0.08069877847105 +lambda[ 5] = 0.10562693211817 +lambda[ 6] = 0.11570826235664 +lambda[ 7] = 0.13808336046506 +lambda[ 8] = 0.33090282390144 +lambda[ 9] = 0.35472029331625 +lambda[ 10] = 0.36528600614174 +lambda[ 11] = 0.37949466797585 +lambda[ 12] = 0.38490768324120 +==subpsace eigenproblem: bcast eigvals took 0.001 ms +Total time for solving subspace eigenvalue problem: 0.096 ms +rank = 0, subspace rotation using ScaLAPACK took 0.021 ms +rank = 0, Distributing orbital back into band + domain format took 0.029 ms +rank = 0, Subspace_Rotation used 0.074 ms + +Total time for subspace rotation: 0.077 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.126898053088 calculate fermi energy took 0.059 ms + + Chebfilt 4, in Chebyshev filtering, lambda_cutoff = 0.484908, lowerbound = -0.321333, upperbound = 37.693727 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 2.854 ms +rank = 0, Distribute orbital to block cyclic format took 0.033 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.023 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.064 ms +rank = 0, finding HY took 0.151 ms +rank = 0, distributing HY into block cyclic form took 0.034 ms +rank = 0, finding Y'*HY took 0.025 ms +Rank 0, Project_Hamiltonian used 0.311 ms +Total time for projection: 0.312 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.024 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.040 ms +rank = 0, Solve_Generalized_EigenProblem used 0.154 ms + first calculated eigval = -0.222021603460672 + last calculated eigval = 0.376871736929182 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22202160346067 +lambda[ 2] = 0.05549839226656 +lambda[ 3] = 0.06436379563277 +lambda[ 4] = 0.06714390929682 +lambda[ 5] = 0.10351121269617 +lambda[ 6] = 0.10819706380783 +lambda[ 7] = 0.11410812282222 +lambda[ 8] = 0.32772879622165 +lambda[ 9] = 0.34940705120411 +lambda[ 10] = 0.35855716134594 +lambda[ 11] = 0.36055496929307 +lambda[ 12] = 0.37687173692918 +==subpsace eigenproblem: bcast eigvals took 0.001 ms +Total time for solving subspace eigenvalue problem: 0.156 ms +rank = 0, subspace rotation using ScaLAPACK took 0.021 ms +rank = 0, Distributing orbital back into band + domain format took 0.089 ms +rank = 0, Subspace_Rotation used 0.124 ms + +Total time for subspace rotation: 0.126 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.111156314992 calculate fermi energy took 0.005 ms +rank = 0, --- Calculate rho: sum over local bands took 0.005 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.014 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.002 ms +rank = 0, Calculating density and magnetization took 15.384 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.007 ms +rank = 0, Transfering density and magnetization took 0.008 ms +Etot = -9.060537901666 +Eband = 0.353894751303 +E1 = 3.025316475402 +E2 = -0.121274566346 +E3 = -4.255976080592 +Exc = -4.317518890688 +Esc = -12.498805404916 +Entropy = -0.000675479705 +dE = 0.000e+00, dEband = 8.847e-02 +rank = 0, Calculating/Estimating energy took 0.029 ms, Etot = -9.060537902, dEtot = 2.265e+00, dEband = 8.847e-02 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.8212905302393, which took 0.003 ms + +iter_count = 30, r_2norm = 1.565e-04, tol*||rhs|| = 2.268e-04 + +Anderson update took 0.192 ms, out of which F'*F took 0.100 ms; b-Ax took 0.997 ms, out of which Lap took 0.980 ms +rank = 0, Mixing (+ precond) took 1.360 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000007218357, int_rho = 12.00000007218357, int_b + int_rho = -3.553e-15, checking this took 0.002 ms +2-norm of RHS = 35.3701779878294, which took 0.003 ms + +iter_count = 42, r_2norm = 1.512e-04, tol*||rhs|| = 3.537e-04 + +Anderson update took 0.249 ms, out of which F'*F took 0.155 ms; b-Ax took 0.818 ms, out of which Lap took 0.795 ms +Solving Poisson took 1.291 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.009 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.004 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.030 ms + +This SCF took 18.373 ms, scf error = 2.028e-01 +------------- +SCF iter 2 +------------- + + Chebfilt 5, in Chebyshev filtering, lambda_cutoff = 0.476872, lowerbound = -0.222022, upperbound = 37.693727 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 3.005 ms +rank = 0, Distribute orbital to block cyclic format took 0.042 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.026 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.081 ms +rank = 0, finding HY took 0.170 ms +rank = 0, distributing HY into block cyclic form took 0.069 ms +rank = 0, finding Y'*HY took 0.025 ms +Rank 0, Project_Hamiltonian used 0.368 ms +Total time for projection: 0.369 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.022 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.037 ms +rank = 0, Solve_Generalized_EigenProblem used 0.070 ms + first calculated eigval = -0.221561133065575 + last calculated eigval = 0.370769922962144 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22156113306557 +lambda[ 2] = 0.05952763712870 +lambda[ 3] = 0.06478971221943 +lambda[ 4] = 0.06716742133955 +lambda[ 5] = 0.10273438582455 +lambda[ 6] = 0.10348844931698 +lambda[ 7] = 0.11251539571010 +lambda[ 8] = 0.33249179966897 +lambda[ 9] = 0.34731828735118 +lambda[ 10] = 0.35507200213577 +lambda[ 11] = 0.35814070167895 +lambda[ 12] = 0.37076992296214 +==subpsace eigenproblem: bcast eigvals took 0.001 ms +Total time for solving subspace eigenvalue problem: 0.072 ms +rank = 0, subspace rotation using ScaLAPACK took 0.023 ms +rank = 0, Distributing orbital back into band + domain format took 0.032 ms +rank = 0, Subspace_Rotation used 0.076 ms + +Total time for subspace rotation: 0.077 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.108181256362 calculate fermi energy took 0.005 ms +rank = 0, --- Calculate rho: sum over local bands took 0.005 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.011 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.003 ms +rank = 0, Calculating density and magnetization took 3.630 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.005 ms +rank = 0, Transfering density and magnetization took 0.040 ms +Etot = -9.066796477383 +Eband = 0.352484365867 +E1 = 3.124824390603 +E2 = -0.005745316855 +E3 = -4.245141048020 +Exc = -4.295955354569 +Esc = -12.498805404916 +Entropy = -0.000230839243 +dE = 0.000e+00, dEband = 3.526e-04 +rank = 0, Calculating/Estimating energy took 0.024 ms, Etot = -9.066796477, dEtot = 1.565e-03, dEband = 3.526e-04 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.4838817108139, which took 0.003 ms + +iter_count = 36, r_2norm = 3.646e-05, tol*||rhs|| = 1.336e-04 + +Anderson update took 0.248 ms, out of which F'*F took 0.121 ms; b-Ax took 0.787 ms, out of which Lap took 0.768 ms +rank = 0, Mixing (+ precond) took 1.303 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000007218357, int_rho = 12.00000007218357, int_b + int_rho = -3.553e-15, checking this took 0.002 ms +2-norm of RHS = 35.5077632783092, which took 0.003 ms + +iter_count = 42, r_2norm = 8.179e-05, tol*||rhs|| = 3.551e-04 + +Anderson update took 0.241 ms, out of which F'*F took 0.128 ms; b-Ax took 0.887 ms, out of which Lap took 0.863 ms +Solving Poisson took 1.300 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.006 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.048 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.071 ms + +This SCF took 6.604 ms, scf error = 2.472e-01 +------------- +SCF iter 3 +------------- + + Chebfilt 6, in Chebyshev filtering, lambda_cutoff = 0.470770, lowerbound = -0.221561, upperbound = 37.693727 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 2.976 ms +rank = 0, Distribute orbital to block cyclic format took 0.038 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.025 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.078 ms +rank = 0, finding HY took 0.176 ms +rank = 0, distributing HY into block cyclic form took 0.060 ms +rank = 0, finding Y'*HY took 0.027 ms +Rank 0, Project_Hamiltonian used 0.361 ms +Total time for projection: 0.362 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.024 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.041 ms +rank = 0, Solve_Generalized_EigenProblem used 0.080 ms + first calculated eigval = -0.222013641604408 + last calculated eigval = 0.371384594316146 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22201364160441 +lambda[ 2] = 0.05821013366627 +lambda[ 3] = 0.06440570708947 +lambda[ 4] = 0.06652969388376 +lambda[ 5] = 0.10343382219710 +lambda[ 6] = 0.10543959082021 +lambda[ 7] = 0.10928845974454 +lambda[ 8] = 0.32956803067027 +lambda[ 9] = 0.34178796538903 +lambda[ 10] = 0.35424682041219 +lambda[ 11] = 0.35798207132401 +lambda[ 12] = 0.37138459431615 +==subpsace eigenproblem: bcast eigvals took 0.001 ms +Total time for solving subspace eigenvalue problem: 0.083 ms +rank = 0, subspace rotation using ScaLAPACK took 0.021 ms +rank = 0, Distributing orbital back into band + domain format took 0.031 ms +rank = 0, Subspace_Rotation used 0.060 ms + +Total time for subspace rotation: 0.061 ms +collect_all_lambda took: 0.000 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.107431630824 calculate fermi energy took 0.005 ms +rank = 0, --- Calculate rho: sum over local bands took 0.005 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.010 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.003 ms +rank = 0, Calculating density and magnetization took 3.589 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.005 ms +rank = 0, Transfering density and magnetization took 0.006 ms +Etot = -9.056583206462 +Eband = 0.353024455096 +E1 = 3.144401109683 +E2 = 0.003082011631 +E3 = -4.235610908506 +Exc = -4.286218510748 +Esc = -12.498805404916 +Entropy = -0.001513752452 +dE = 0.000e+00, dEband = 1.350e-04 +rank = 0, Calculating/Estimating energy took 0.026 ms, Etot = -9.056583206, dEtot = 2.553e-03, dEband = 1.350e-04 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.1200692461447, which took 0.003 ms + +iter_count = 36, r_2norm = 1.573e-05, tol*||rhs|| = 3.316e-05 + +Anderson update took 0.232 ms, out of which F'*F took 0.150 ms; b-Ax took 0.809 ms, out of which Lap took 0.760 ms +rank = 0, Mixing (+ precond) took 1.361 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000007218357, int_rho = 12.00000007218357, int_b + int_rho = -1.776e-15, checking this took 0.002 ms +2-norm of RHS = 35.7566706941159, which took 0.003 ms + +iter_count = 36, r_2norm = 2.179e-04, tol*||rhs|| = 3.576e-04 + +Anderson update took 0.288 ms, out of which F'*F took 0.148 ms; b-Ax took 0.832 ms, out of which Lap took 0.786 ms +Solving Poisson took 1.283 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.006 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.003 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.028 ms + +This SCF took 6.544 ms, scf error = 1.047e-01 +------------- +SCF iter 4 +------------- + + Chebfilt 7, in Chebyshev filtering, lambda_cutoff = 0.471385, lowerbound = -0.222014, upperbound = 37.693727 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 3.034 ms +rank = 0, Distribute orbital to block cyclic format took 0.044 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.027 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.106 ms +rank = 0, finding HY took 0.196 ms +rank = 0, distributing HY into block cyclic form took 0.038 ms +rank = 0, finding Y'*HY took 0.024 ms +Rank 0, Project_Hamiltonian used 0.380 ms +Total time for projection: 0.381 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.020 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.066 ms +rank = 0, Solve_Generalized_EigenProblem used 0.098 ms + first calculated eigval = -0.222014786214714 + last calculated eigval = 0.369098731468169 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22201478621471 +lambda[ 2] = 0.05836347467576 +lambda[ 3] = 0.06442048076123 +lambda[ 4] = 0.06643093163734 +lambda[ 5] = 0.10323710219472 +lambda[ 6] = 0.10662172833764 +lambda[ 7] = 0.10782055220107 +lambda[ 8] = 0.32941339078974 +lambda[ 9] = 0.34033874753585 +lambda[ 10] = 0.35360189008731 +lambda[ 11] = 0.35789397119011 +lambda[ 12] = 0.36909873146817 +==subpsace eigenproblem: bcast eigvals took 0.001 ms +Total time for solving subspace eigenvalue problem: 0.100 ms +rank = 0, subspace rotation using ScaLAPACK took 0.021 ms +rank = 0, Distributing orbital back into band + domain format took 0.029 ms +rank = 0, Subspace_Rotation used 0.064 ms + +Total time for subspace rotation: 0.065 ms +collect_all_lambda took: 0.000 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.107251338843 calculate fermi energy took 0.005 ms +rank = 0, --- Calculate rho: sum over local bands took 0.005 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.008 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.002 ms +rank = 0, Calculating density and magnetization took 3.633 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.008 ms +rank = 0, Transfering density and magnetization took 0.009 ms +Etot = -9.055531289791 +Eband = 0.355065475988 +E1 = 3.167052226605 +E2 = 0.028540524195 +E3 = -4.233461290156 +Exc = -4.281167439216 +Esc = -12.498805404916 +Entropy = -0.002596914213 +dE = 0.000e+00, dEband = 5.103e-04 +rank = 0, Calculating/Estimating energy took 0.050 ms, Etot = -9.055531290, dEtot = 2.630e-04, dEband = 5.103e-04 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0636986728928, which took 0.003 ms + +iter_count = 36, r_2norm = 4.738e-06, tol*||rhs|| = 1.759e-05 + +Anderson update took 0.671 ms, out of which F'*F took 0.138 ms; b-Ax took 0.767 ms, out of which Lap took 0.746 ms +rank = 0, Mixing (+ precond) took 1.733 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000007218357, int_rho = 12.00000007218357, int_b + int_rho = 0.000e+00, checking this took 0.002 ms +2-norm of RHS = 35.8100694439406, which took 0.003 ms + +iter_count = 36, r_2norm = 7.150e-05, tol*||rhs|| = 3.581e-04 + +Anderson update took 0.214 ms, out of which F'*F took 0.147 ms; b-Ax took 0.835 ms, out of which Lap took 0.818 ms +Solving Poisson took 1.254 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.010 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.004 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.053 ms + +This SCF took 6.973 ms, scf error = 5.919e-02 +------------- +SCF iter 5 +------------- + + Chebfilt 8, in Chebyshev filtering, lambda_cutoff = 0.469099, lowerbound = -0.222015, upperbound = 37.693727 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 2.865 ms +rank = 0, Distribute orbital to block cyclic format took 0.042 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.025 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.080 ms +rank = 0, finding HY took 0.210 ms +rank = 0, distributing HY into block cyclic form took 0.075 ms +rank = 0, finding Y'*HY took 0.024 ms +Rank 0, Project_Hamiltonian used 0.413 ms +Total time for projection: 0.414 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.021 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.039 ms +rank = 0, Solve_Generalized_EigenProblem used 0.082 ms + first calculated eigval = -0.222060054158426 + last calculated eigval = 0.367964987015026 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22206005415843 +lambda[ 2] = 0.05832383662851 +lambda[ 3] = 0.06437259412553 +lambda[ 4] = 0.06633590240134 +lambda[ 5] = 0.10329913866107 +lambda[ 6] = 0.10653532624582 +lambda[ 7] = 0.10771829922187 +lambda[ 8] = 0.32927124849721 +lambda[ 9] = 0.33862014039699 +lambda[ 10] = 0.35338793027697 +lambda[ 11] = 0.35767144233346 +lambda[ 12] = 0.36796498701503 +==subpsace eigenproblem: bcast eigvals took 0.001 ms +Total time for solving subspace eigenvalue problem: 0.084 ms +rank = 0, subspace rotation using ScaLAPACK took 0.021 ms +rank = 0, Distributing orbital back into band + domain format took 0.031 ms +rank = 0, Subspace_Rotation used 0.067 ms + +Total time for subspace rotation: 0.069 ms +collect_all_lambda took: 0.000 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.107162049263 calculate fermi energy took 0.005 ms +rank = 0, --- Calculate rho: sum over local bands took 0.005 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.008 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.003 ms +rank = 0, Calculating density and magnetization took 3.489 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.005 ms +rank = 0, Transfering density and magnetization took 0.012 ms +Etot = -9.055256975139 +Eband = 0.354568818791 +E1 = 3.172319852214 +E2 = 0.033631480019 +E3 = -4.232587114018 +Exc = -4.279675322546 +Esc = -12.498805404916 +Entropy = -0.002620552681 +dE = 0.000e+00, dEband = 1.242e-04 +rank = 0, Calculating/Estimating energy took 0.027 ms, Etot = -9.055256975, dEtot = 6.858e-05, dEband = 1.242e-04 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0273663289305, which took 0.003 ms + +iter_count = 36, r_2norm = 2.388e-06, tol*||rhs|| = 7.558e-06 + +Anderson update took 0.196 ms, out of which F'*F took 0.112 ms; b-Ax took 0.692 ms, out of which Lap took 0.674 ms +rank = 0, Mixing (+ precond) took 1.162 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000007218357, int_rho = 12.00000007218357, int_b + int_rho = -3.553e-15, checking this took 0.002 ms +2-norm of RHS = 35.8272732918663, which took 0.003 ms + +iter_count = 30, r_2norm = 1.735e-04, tol*||rhs|| = 3.583e-04 + +Anderson update took 0.164 ms, out of which F'*F took 0.093 ms; b-Ax took 0.573 ms, out of which Lap took 0.557 ms +Solving Poisson took 0.864 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.006 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.004 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.023 ms + +This SCF took 5.839 ms, scf error = 1.442e-02 +------------- +SCF iter 6 +------------- + + Chebfilt 9, in Chebyshev filtering, lambda_cutoff = 0.467965, lowerbound = -0.222060, upperbound = 37.693727 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 2.815 ms +rank = 0, Distribute orbital to block cyclic format took 0.042 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.028 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.109 ms +rank = 0, finding HY took 0.198 ms +rank = 0, distributing HY into block cyclic form took 0.064 ms +rank = 0, finding Y'*HY took 0.026 ms +Rank 0, Project_Hamiltonian used 0.421 ms +Total time for projection: 0.422 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.024 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.043 ms +rank = 0, Solve_Generalized_EigenProblem used 0.079 ms + first calculated eigval = -0.222081581537075 + last calculated eigval = 0.366524802536325 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22208158153707 +lambda[ 2] = 0.05830421797142 +lambda[ 3] = 0.06435665460824 +lambda[ 4] = 0.06632565858191 +lambda[ 5] = 0.10326660745297 +lambda[ 6] = 0.10645643916827 +lambda[ 7] = 0.10774915267253 +lambda[ 8] = 0.32913397204468 +lambda[ 9] = 0.33769541761896 +lambda[ 10] = 0.35315234519897 +lambda[ 11] = 0.35766404910744 +lambda[ 12] = 0.36652480253632 +==subpsace eigenproblem: bcast eigvals took 0.001 ms +Total time for solving subspace eigenvalue problem: 0.081 ms +rank = 0, subspace rotation using ScaLAPACK took 0.024 ms +rank = 0, Distributing orbital back into band + domain format took 0.064 ms +rank = 0, Subspace_Rotation used 0.102 ms + +Total time for subspace rotation: 0.104 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.107138351966 calculate fermi energy took 0.005 ms +rank = 0, --- Calculate rho: sum over local bands took 0.005 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.013 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.005 ms +rank = 0, Calculating density and magnetization took 3.508 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.006 ms +rank = 0, Transfering density and magnetization took 0.011 ms +Etot = -9.055260277812 +Eband = 0.354253463220 +E1 = 3.173943525934 +E2 = 0.035216819455 +E3 = -4.232332124495 +Exc = -4.279179980526 +Esc = -12.498805404916 +Entropy = -0.002587186564 +dE = 0.000e+00, dEband = 7.884e-05 +rank = 0, Calculating/Estimating energy took 0.024 ms, Etot = -9.055260278, dEtot = 8.257e-07, dEband = 7.884e-05 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0099655910870, which took 0.003 ms + +iter_count = 36, r_2norm = 8.820e-07, tol*||rhs|| = 2.752e-06 + +Anderson update took 0.203 ms, out of which F'*F took 0.149 ms; b-Ax took 0.819 ms, out of which Lap took 0.782 ms +rank = 0, Mixing (+ precond) took 1.267 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000007218357, int_rho = 12.00000007218357, int_b + int_rho = -5.329e-15, checking this took 0.002 ms +2-norm of RHS = 35.8293572887692, which took 0.003 ms + +iter_count = 24, r_2norm = 3.221e-04, tol*||rhs|| = 3.583e-04 + +Anderson update took 0.140 ms, out of which F'*F took 0.094 ms; b-Ax took 0.573 ms, out of which Lap took 0.561 ms +Solving Poisson took 0.851 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.009 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.004 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.091 ms + +This SCF took 5.964 ms, scf error = 1.529e-02 +------------- +SCF iter 7 +------------- + + Chebfilt 10, in Chebyshev filtering, lambda_cutoff = 0.466525, lowerbound = -0.222082, upperbound = 37.693727 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 2.918 ms +rank = 0, Distribute orbital to block cyclic format took 0.039 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.025 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.076 ms +rank = 0, finding HY took 0.168 ms +rank = 0, distributing HY into block cyclic form took 0.058 ms +rank = 0, finding Y'*HY took 0.024 ms +Rank 0, Project_Hamiltonian used 0.346 ms +Total time for projection: 0.347 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.021 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.035 ms +rank = 0, Solve_Generalized_EigenProblem used 0.064 ms + first calculated eigval = -0.222081710828352 + last calculated eigval = 0.365000891890998 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22208171082835 +lambda[ 2] = 0.05830723374011 +lambda[ 3] = 0.06435311540437 +lambda[ 4] = 0.06633490626022 +lambda[ 5] = 0.10327159472847 +lambda[ 6] = 0.10650320601218 +lambda[ 7] = 0.10768168310331 +lambda[ 8] = 0.32904239916042 +lambda[ 9] = 0.33716465235612 +lambda[ 10] = 0.35306691799397 +lambda[ 11] = 0.35753502548812 +lambda[ 12] = 0.36500089189100 +==subpsace eigenproblem: bcast eigvals took 0.001 ms +Total time for solving subspace eigenvalue problem: 0.066 ms +rank = 0, subspace rotation using ScaLAPACK took 0.023 ms +rank = 0, Distributing orbital back into band + domain format took 0.032 ms +rank = 0, Subspace_Rotation used 0.066 ms + +Total time for subspace rotation: 0.068 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.107127897622 calculate fermi energy took 0.005 ms +rank = 0, --- Calculate rho: sum over local bands took 0.005 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.009 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.004 ms +rank = 0, Calculating density and magnetization took 3.494 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.005 ms +rank = 0, Transfering density and magnetization took 0.005 ms +Etot = -9.055233879661 +Eband = 0.354330803911 +E1 = 3.174080466248 +E2 = 0.035415208555 +E3 = -4.232338762460 +Exc = -4.279140590269 +Esc = -12.498805404916 +Entropy = -0.002622708540 +dE = 0.000e+00, dEband = 1.934e-05 +rank = 0, Calculating/Estimating energy took 0.052 ms, Etot = -9.055233880, dEtot = 6.600e-06, dEband = 1.934e-05 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0029550793930, which took 0.003 ms + +iter_count = 36, r_2norm = 2.376e-07, tol*||rhs|| = 8.161e-07 + +Anderson update took 0.210 ms, out of which F'*F took 0.138 ms; b-Ax took 0.802 ms, out of which Lap took 0.781 ms +rank = 0, Mixing (+ precond) took 1.268 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000007218357, int_rho = 12.00000007218357, int_b + int_rho = 0.000e+00, checking this took 0.002 ms +2-norm of RHS = 35.8313121774870, which took 0.003 ms + +iter_count = 18, r_2norm = 2.622e-04, tol*||rhs|| = 3.583e-04 + +Anderson update took 0.182 ms, out of which F'*F took 0.057 ms; b-Ax took 0.361 ms, out of which Lap took 0.352 ms +Solving Poisson took 0.811 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.059 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.004 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.111 ms + +This SCF took 6.021 ms, scf error = 1.668e-03 +------------- +SCF iter 8 +------------- + + Chebfilt 11, in Chebyshev filtering, lambda_cutoff = 0.465001, lowerbound = -0.222082, upperbound = 37.693727 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 2.939 ms +rank = 0, Distribute orbital to block cyclic format took 0.042 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.025 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.080 ms +rank = 0, finding HY took 0.172 ms +rank = 0, distributing HY into block cyclic form took 0.057 ms +rank = 0, finding Y'*HY took 0.025 ms +Rank 0, Project_Hamiltonian used 0.351 ms +Total time for projection: 0.353 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.023 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.086 ms +rank = 0, Solve_Generalized_EigenProblem used 0.138 ms + first calculated eigval = -0.222079824663805 + last calculated eigval = 0.363618130334434 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22207982466380 +lambda[ 2] = 0.05831569267406 +lambda[ 3] = 0.06435596478266 +lambda[ 4] = 0.06633847308601 +lambda[ 5] = 0.10326837416431 +lambda[ 6] = 0.10652376066530 +lambda[ 7] = 0.10765727806889 +lambda[ 8] = 0.32901148897642 +lambda[ 9] = 0.33675871756486 +lambda[ 10] = 0.35299234170021 +lambda[ 11] = 0.35745123149901 +lambda[ 12] = 0.36361813033443 +==subpsace eigenproblem: bcast eigvals took 0.001 ms +Total time for solving subspace eigenvalue problem: 0.141 ms +rank = 0, subspace rotation using ScaLAPACK took 0.021 ms +rank = 0, Distributing orbital back into band + domain format took 0.031 ms +rank = 0, Subspace_Rotation used 0.064 ms + +Total time for subspace rotation: 0.065 ms +collect_all_lambda took: 0.000 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.107125688889 calculate fermi energy took 0.005 ms +rank = 0, --- Calculate rho: sum over local bands took 0.005 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.010 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.005 ms +rank = 0, Calculating density and magnetization took 3.560 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.005 ms +rank = 0, Transfering density and magnetization took 0.006 ms +Etot = -9.055231102379 +Eband = 0.354379688494 +E1 = 3.174195010046 +E2 = 0.035606243136 +E3 = -4.232374679321 +Exc = -4.279133779529 +Esc = -12.498805404916 +Entropy = -0.002635052659 +dE = 0.000e+00, dEband = 1.222e-05 +rank = 0, Calculating/Estimating energy took 0.024 ms, Etot = -9.055231102, dEtot = 6.943e-07, dEband = 1.222e-05 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0012273769380, which took 0.003 ms + +iter_count = 36, r_2norm = 9.585e-08, tol*||rhs|| = 3.390e-07 + +Anderson update took 0.216 ms, out of which F'*F took 0.134 ms; b-Ax took 0.794 ms, out of which Lap took 0.774 ms +rank = 0, Mixing (+ precond) took 1.348 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000007218357, int_rho = 12.00000007218358, int_b + int_rho = 1.776e-15, checking this took 0.002 ms +2-norm of RHS = 35.8315036347796, which took 0.003 ms + +iter_count = 12, r_2norm = 1.681e-04, tol*||rhs|| = 3.583e-04 + +Anderson update took 0.071 ms, out of which F'*F took 0.040 ms; b-Ax took 0.268 ms, out of which Lap took 0.262 ms +Solving Poisson took 0.415 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.006 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.004 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.026 ms + +This SCF took 5.659 ms, scf error = 1.169e-03 +------------- +SCF iter 9 +------------- + + Chebfilt 12, in Chebyshev filtering, lambda_cutoff = 0.463618, lowerbound = -0.222080, upperbound = 37.693727 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 2.934 ms +rank = 0, Distribute orbital to block cyclic format took 0.042 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.026 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.080 ms +rank = 0, finding HY took 0.169 ms +rank = 0, distributing HY into block cyclic form took 0.036 ms +rank = 0, finding Y'*HY took 0.023 ms +Rank 0, Project_Hamiltonian used 0.357 ms +Total time for projection: 0.358 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.020 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.053 ms +rank = 0, Solve_Generalized_EigenProblem used 0.086 ms + first calculated eigval = -0.222079703666703 + last calculated eigval = 0.362370573550183 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22207970366670 +lambda[ 2] = 0.05831492854518 +lambda[ 3] = 0.06435723719420 +lambda[ 4] = 0.06633876541814 +lambda[ 5] = 0.10327132010900 +lambda[ 6] = 0.10651762438212 +lambda[ 7] = 0.10765979758967 +lambda[ 8] = 0.32898149204213 +lambda[ 9] = 0.33647033010225 +lambda[ 10] = 0.35294179488174 +lambda[ 11] = 0.35734747946944 +lambda[ 12] = 0.36237057355018 +==subpsace eigenproblem: bcast eigvals took 0.001 ms +Total time for solving subspace eigenvalue problem: 0.088 ms +rank = 0, subspace rotation using ScaLAPACK took 0.020 ms +rank = 0, Distributing orbital back into band + domain format took 0.028 ms +rank = 0, Subspace_Rotation used 0.059 ms + +Total time for subspace rotation: 0.060 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.107124093031 calculate fermi energy took 0.005 ms +rank = 0, --- Calculate rho: sum over local bands took 0.005 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.007 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.005 ms +rank = 0, Calculating density and magnetization took 3.492 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.005 ms +rank = 0, Transfering density and magnetization took 0.010 ms +Etot = -9.055230019264 +Eband = 0.354379368506 +E1 = 3.174202781793 +E2 = 0.035619792559 +E3 = -4.232378385473 +Exc = -4.279132065504 +Esc = -12.498805404916 +Entropy = -0.002633292057 +dE = 0.000e+00, dEband = 8.000e-08 +rank = 0, Calculating/Estimating energy took 0.064 ms, Etot = -9.055230019, dEtot = 2.708e-07, dEband = 8.000e-08 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0002560940626, which took 0.003 ms + +iter_count = 36, r_2norm = 3.801e-08, tol*||rhs|| = 7.073e-08 + +Anderson update took 0.206 ms, out of which F'*F took 0.116 ms; b-Ax took 0.767 ms, out of which Lap took 0.747 ms +rank = 0, Mixing (+ precond) took 1.262 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000007218357, int_rho = 12.00000007218357, int_b + int_rho = 0.000e+00, checking this took 0.002 ms +2-norm of RHS = 35.8313488676033, which took 0.003 ms + +iter_count = 12, r_2norm = 7.396e-05, tol*||rhs|| = 3.583e-04 + +Anderson update took 0.071 ms, out of which F'*F took 0.045 ms; b-Ax took 0.325 ms, out of which Lap took 0.318 ms +Solving Poisson took 0.475 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.010 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.003 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.078 ms + +This SCF took 5.599 ms, scf error = 5.802e-04 +The last 12 occupations of kpoints #1 are (Nelectron = 12): +lambda[ 1] = -0.22207970366670, occ[ 1] = 2.00000000000000 +lambda[ 2] = 0.05831492854518, occ[ 2] = 2.00000000000000 +lambda[ 3] = 0.06435723719420, occ[ 3] = 2.00000000000000 +lambda[ 4] = 0.06633876541814, occ[ 4] = 2.00000000000000 +lambda[ 5] = 0.10327132010900, occ[ 5] = 1.96593205689414 +lambda[ 6] = 0.10651762438212, occ[ 6] = 1.30876476113274 +lambda[ 7] = 0.10765979758967, occ[ 7] = 0.72530325415671 +lambda[ 8] = 0.32898149204213, occ[ 8] = 0.00000000000000 +lambda[ 9] = 0.33647033010225, occ[ 9] = 0.00000000000000 +lambda[ 10] = 0.35294179488174, occ[ 10] = 0.00000000000000 +lambda[ 11] = 0.35734747946944, occ[ 11] = 0.00000000000000 +lambda[ 12] = 0.36237057355018, occ[ 12] = 0.00000000000000 + +k = [0.000, 0.000, 0.000] +Occupation of state 11 (90%) = 0.000000000000000. +Occupation of state 12 (100%) = 0.000000000000000. +Start calculating local components of forces ... +time for sorting and interpolate pseudopotential: 0.270 ms, time for Allreduce/Reduce: 0.002 ms +Time for calculating local force components: 3.280 ms +Start Calculating nonlocal forces +force_nloc = + -0.02814982253063 -0.02213123711821 -0.00221463284822 + 0.02152818629550 -0.00323466252995 0.01516042829716 + -0.00565660508252 0.00195574518622 0.00568292118530 + 0.00828440544217 0.01798605076360 -0.01537824394479 +force_loc = + 0.02900617166606 0.01534693893316 0.00153228584556 + -0.02520208576406 0.00328085547206 -0.01139080203061 + 0.00774162974500 -0.00281735925227 -0.00173136828632 + -0.00846591451695 -0.01089694435338 0.00761058741360 +Time for calculating nonlocal force components: 0.298 ms +forces_xc: + 0.00335322276561 0.00301423654130 0.00049057323275 + -0.00228178670444 0.00049617850284 -0.00140804045440 + 0.00060185223449 -0.00063730836248 -0.00072548677208 + -0.00063362248600 -0.00218303749728 0.00227049960821 +Time for calculating XC forces components: 9.727 ms + Cartesian force = + 0.00417816413498 -0.00381492571515 -0.00016645408146 + -0.00598709393906 0.00049750737355 0.00238690550061 + 0.00265546913091 -0.00154378649994 0.00325138581537 + -0.00084653932684 0.00486120484154 -0.00547183723452 +Start calculating exchange-correlation components of stress ... +Start calculating NLCC exchange-correlation components of stress ... +time for sorting and interpolate pseudopotential: 0.680 ms, time for Allreduce/Reduce: 0.002 ms +NLCC XC contribution to stress (GPa): + 71.599573691652779 0.058735420784293 0.043549050813910 + 0.058735420784293 72.330085074882533 0.009077092251559 + 0.043549050813910 0.009077092251559 72.614774020919867 + +XC contribution to stress (GPa): + 69.259880429069256 0.055314551907790 0.039171581531082 + 0.055314551907790 69.886568581491588 0.006571845020326 + 0.039171581531082 0.006571845020326 70.138893977854707 +Time for calculating exchange-correlation stress components: 9.840 ms +Start calculating local components of stress ... +time for sorting and interpolate pseudopotential: 0.567 ms, time for Allreduce/Reduce: 0.002 ms + +Electrostatics contribution to stress (GPa): + 140.849109137050192 -0.117189499221469 -0.083122882655974 + -0.117189499221469 151.705985707157765 0.145157441516962 + -0.083122882655974 0.145157441516962 157.416715286561981 +Time for calculating local stress components: 13.383 ms +Start calculating stress contributions from kinetic and nonlocal psp. + +Non-local contribution to stress (GPa): + -80.241638003091310 -0.300599381624736 -0.230729860317758 + -0.300599381624736 -84.468423423358331 -0.048201476578410 + -0.230729860317758 -0.048201476578410 -87.129754477435824 + +Kinetic contribution to stress (GPa): + -158.818848453320328 -0.054895994965023 0.009427242671985 + -0.054895994965023 -138.353318310399828 0.072807076469294 + 0.009427242671985 0.072807076469294 -125.086211095998777 +Time for calculating nonlocal+kinetic stress components: 0.620 ms + +Electronic contribution to stress (GPa): + -28.951496890292162 -0.417370323903438 -0.265253918770665 + -0.417370323903438 -1.229187445108818 0.176334886428173 + -0.265253918770665 0.176334886428173 15.339643690982072 +The program took 0.183 s. diff --git a/tests/outputs/Al_socket_volchange.sparc/single-points/sp_image04/13_Al_3_1.9_1.9_pbe_n_v1.0.psp8 b/tests/outputs/Al_socket_volchange.sparc/single-points/sp_image04/13_Al_3_1.9_1.9_pbe_n_v1.0.psp8 new file mode 100644 index 00000000..04fb29e4 --- /dev/null +++ b/tests/outputs/Al_socket_volchange.sparc/single-points/sp_image04/13_Al_3_1.9_1.9_pbe_n_v1.0.psp8 @@ -0,0 +1,3686 @@ +Al ONCVPSP-4.0.1 r_core= 1.92652 1.94971 1.94971 + 13.0000 3.0000 220721 zatom,zion,pspd + 8 11 2 4 600 0 pspcod,pspxc,lmax,lloc,mmax,r2well + 5.99000000 5.00000000 0.00000000 rchrg fchrg qchrg + 2 2 2 0 0 nproj + 1 1 extension_switch + 0 3.9020927307898E+00 3.2229335348000E-01 + 1 0.0000000000000E+00 -4.4526610176732E-10 1.3609380011825E-09 + 2 1.0000000000000E-02 3.6237216640807E-02 -2.4226846868975E-02 + 3 2.0000000000000E-02 7.2388363722540E-02 -4.8245715403825E-02 + 4 3.0000000000000E-02 1.0836819360102E-01 -7.1851066883961E-02 + 5 4.0000000000000E-02 1.4409309274637E-01 -9.4842212312218E-02 + 6 5.0000000000000E-02 1.7948187462598E-01 -1.1702566386781E-01 + 7 6.0000000000000E-02 2.1445654389821E-01 -1.3821739924576E-01 + 8 7.0000000000000E-02 2.4894302288219E-01 -1.5824501146116E-01 + 9 8.0000000000000E-02 2.8287183171482E-01 -1.7694971805722E-01 + 10 9.0000000000000E-02 3.1617871415235E-01 -1.9418820532762E-01 + 11 1.0000000000000E-01 3.4880520161627E-01 -2.0983428512506E-01 + 12 1.1000000000000E-01 3.8069910881252E-01 -2.2378034405738E-01 + 13 1.2000000000000E-01 4.1181495506212E-01 -2.3593856734408E-01 + 14 1.3000000000000E-01 4.4211430635978E-01 -2.4624192228955E-01 + 15 1.4000000000000E-01 4.7156603411496E-01 -2.5464488919460E-01 + 16 1.5000000000000E-01 5.0014648751702E-01 -2.6112393054125E-01 + 17 1.6000000000000E-01 5.2783957748935E-01 -2.6567769241064E-01 + 18 1.7000000000000E-01 5.5463677124663E-01 -2.6832693529572E-01 + 19 1.8000000000000E-01 5.8053699753102E-01 -2.6911419470965E-01 + 20 1.9000000000000E-01 6.0554646366524E-01 -2.6810317523093E-01 + 21 2.0000000000000E-01 6.2967838661081E-01 -2.6537788482759E-01 + 22 2.1000000000000E-01 6.5295264124573E-01 -2.6104151942980E-01 + 23 2.2000000000000E-01 6.7539533006527E-01 -2.5521511073309E-01 + 24 2.3000000000000E-01 6.9703827945138E-01 -2.4803595308074E-01 + 25 2.4000000000000E-01 7.1791846853852E-01 -2.3965582795676E-01 + 26 2.5000000000000E-01 7.3807739751719E-01 -2.3023904709099E-01 + 27 2.6000000000000E-01 7.5756040294976E-01 -2.1996033740344E-01 + 28 2.7000000000000E-01 7.7641592831979E-01 -2.0900259297162E-01 + 29 2.8000000000000E-01 7.9469475858622E-01 -1.9755452086665E-01 + 30 2.9000000000000E-01 8.1244922796210E-01 -1.8580820905300E-01 + 31 3.0000000000000E-01 8.2973241047828E-01 -1.7395664556500E-01 + 32 3.1000000000000E-01 8.4659730312097E-01 -1.6219121884875E-01 + 33 3.2000000000000E-01 8.6309601144629E-01 -1.5069922948127E-01 + 34 3.3000000000000E-01 8.7927894757233E-01 -1.3966144344630E-01 + 35 3.4000000000000E-01 8.9519405033009E-01 -1.2924971675562E-01 + 36 3.5000000000000E-01 9.1088603712034E-01 -1.1962472046137E-01 + 37 3.6000000000000E-01 9.2639569667547E-01 -1.1093379401607E-01 + 38 3.7000000000000E-01 9.4175923146853E-01 -1.0330895351282E-01 + 39 3.8000000000000E-01 9.5700765795045E-01 -9.6865079597865E-02 + 40 3.9000000000000E-01 9.7216627213696E-01 -9.1698307806427E-02 + 41 4.0000000000000E-01 9.8725418731707E-01 -8.7884641756803E-02 + 42 4.1000000000000E-01 1.0022839498227E+00 -8.5478807071773E-02 + 43 4.2000000000000E-01 1.0172612378945E+00 -8.4513361110012E-02 + 44 4.3000000000000E-01 1.0321846477124E+00 -8.4998070614668E-02 + 45 4.4000000000000E-01 1.0470455696396E+00 -8.6919566257464E-02 + 46 4.5000000000000E-01 1.0618281566726E+00 -9.0241279807683E-02 + 47 4.6000000000000E-01 1.0765093860039E+00 -9.4903666327211E-02 + 48 4.7000000000000E-01 1.0910592135035E+00 -1.0082471042064E-01 + 49 4.8000000000000E-01 1.1054408198228E+00 -1.0790071219541E-01 + 50 4.9000000000000E-01 1.1196109457348E+00 -1.1600734524805E-01 + 51 5.0000000000000E-01 1.1335203132541E+00 -1.2500097572933E-01 + 52 5.1000000000000E-01 1.1471141280495E+00 -1.3472022839180E-01 + 53 5.2000000000000E-01 1.1603326576761E+00 -1.4498778252372E-01 + 54 5.3000000000000E-01 1.1731118792328E+00 -1.5561237786090E-01 + 55 5.4000000000000E-01 1.1853841891925E+00 -1.6639100797510E-01 + 56 5.5000000000000E-01 1.1970791673827E+00 -1.7711127629499E-01 + 57 5.6000000000000E-01 1.2081243864103E+00 -1.8755388785372E-01 + 58 5.7000000000000E-01 1.2184462572378E+00 -1.9749524809769E-01 + 59 5.8000000000000E-01 1.2279709011430E+00 -2.0671013865926E-01 + 60 5.9000000000000E-01 1.2366250379216E+00 -2.1497443890806E-01 + 61 6.0000000000000E-01 1.2443368799445E+00 -2.2206786136581E-01 + 62 6.1000000000000E-01 1.2510370215488E+00 -2.2777666870860E-01 + 63 6.2000000000000E-01 1.2566593132295E+00 -2.3189634009414E-01 + 64 6.3000000000000E-01 1.2611417102151E+00 -2.3423415494107E-01 + 65 6.4000000000000E-01 1.2644270852388E+00 -2.3461166305067E-01 + 66 6.5000000000000E-01 1.2664639956759E+00 -2.3286701109020E-01 + 67 6.6000000000000E-01 1.2672073956818E+00 -2.2885709694290E-01 + 68 6.7000000000000E-01 1.2666192845497E+00 -2.2245952525276E-01 + 69 6.8000000000000E-01 1.2646692831888E+00 -2.1357433963802E-01 + 70 6.9000000000000E-01 1.2613351314078E+00 -2.0212550948891E-01 + 71 7.0000000000000E-01 1.2566030995589E+00 -1.8806215197808E-01 + 72 7.1000000000000E-01 1.2504683090507E+00 -1.7135947286556E-01 + 73 7.2000000000000E-01 1.2429349572528E+00 -1.5201941284132E-01 + 74 7.3000000000000E-01 1.2340164433976E+00 -1.3007098948302E-01 + 75 7.4000000000000E-01 1.2237353932026E+00 -1.0557032837508E-01 + 76 7.5000000000000E-01 1.2121235810926E+00 -7.8600380500836E-02 + 77 7.6000000000000E-01 1.1992217500764E+00 -4.9270326640719E-02 + 78 7.7000000000000E-01 1.1850793305124E+00 -1.7714673143061E-02 + 79 7.8000000000000E-01 1.1697540601690E+00 1.5907952956873E-02 + 80 7.9000000000000E-01 1.1533115091423E+00 5.1416297956352E-02 + 81 8.0000000000000E-01 1.1358245143075E+00 8.8608249701278E-02 + 82 8.1000000000000E-01 1.1173725290545E+00 1.2726286177798E-01 + 83 8.2000000000000E-01 1.0980408950690E+00 1.6714261236960E-01 + 84 8.3000000000000E-01 1.0779200438615E+00 2.0799587360054E-01 + 85 8.4000000000000E-01 1.0571046366028E+00 2.4955956458546E-01 + 86 8.5000000000000E-01 1.0356926515927E+00 2.9156195908248E-01 + 87 8.6000000000000E-01 1.0137844293481E+00 3.3372561665236E-01 + 88 8.7000000000000E-01 9.9148168585317E-01 3.7577040456971E-01 + 89 8.8000000000000E-01 9.6888650494746E-01 4.1741657644119E-01 + 90 8.9000000000000E-01 9.4610032114398E-01 4.5838787257470E-01 + 91 9.0000000000000E-01 9.2322290435369E-01 4.9841460662669E-01 + 92 9.1000000000000E-01 9.0035135805101E-01 5.3723670293993E-01 + 93 9.2000000000000E-01 8.7757914234098E-01 5.7460664927221E-01 + 94 9.3000000000000E-01 8.5499513318318E-01 6.1029233031438E-01 + 95 9.4000000000000E-01 8.3268272869381E-01 6.4407970848687E-01 + 96 9.5000000000000E-01 8.1071901298647E-01 6.7577531998998E-01 + 97 9.6000000000000E-01 7.8917398743026E-01 7.0520855593946E-01 + 98 9.7000000000000E-01 7.6810987850514E-01 7.3223370063460E-01 + 99 9.8000000000000E-01 7.4758053062851E-01 7.5673170155295E-01 + 100 9.9000000000000E-01 7.2763089141933E-01 7.7861164852057E-01 + 101 1.0000000000000E+00 7.0829659586915E-01 7.9781194263759E-01 + 102 1.0100000000000E+00 6.8960365481276E-01 8.1430113890993E-01 + 103 1.0200000000000E+00 6.7156825194538E-01 8.2807845011992E-01 + 104 1.0300000000000E+00 6.5419665243330E-01 8.3917390321319E-01 + 105 1.0400000000000E+00 6.3748522492215E-01 8.4764814335042E-01 + 106 1.0500000000000E+00 6.2142057747563E-01 8.5359188472836E-01 + 107 1.0600000000000E+00 6.0597980669092E-01 8.5712501127014E-01 + 108 1.0700000000000E+00 5.9113085795341E-01 8.5839533426778E-01 + 109 1.0800000000000E+00 5.7683299351925E-01 8.5757701800560E-01 + 110 1.0900000000000E+00 5.6303736387466E-01 8.5486868822718E-01 + 111 1.1000000000000E+00 5.4968767661875E-01 8.5049124202117E-01 + 112 1.1100000000000E+00 5.3672095597565E-01 8.4468538121737E-01 + 113 1.1200000000000E+00 5.2406838496781E-01 8.3770889468903E-01 + 114 1.1300000000000E+00 5.1165622129068E-01 8.2983371799916E-01 + 115 1.1400000000000E+00 4.9940677703338E-01 8.2134280157060E-01 + 116 1.1500000000000E+00 4.8723945159552E-01 8.1252682098032E-01 + 117 1.1600000000000E+00 4.7507180647258E-01 8.0368076503468E-01 + 118 1.1700000000000E+00 4.6282067002458E-01 7.9510043896164E-01 + 119 1.1800000000000E+00 4.5040325991548E-01 7.8707892132675E-01 + 120 1.1900000000000E+00 4.3773831061728E-01 7.7990301413321E-01 + 121 1.2000000000000E+00 4.2474719321828E-01 7.7384972598479E-01 + 122 1.2100000000000E+00 4.1135501476151E-01 7.6918282817009E-01 + 123 1.2200000000000E+00 3.9749168446856E-01 7.6614952306123E-01 + 124 1.2300000000000E+00 3.8309293447398E-01 7.6497726331723E-01 + 125 1.2400000000000E+00 3.6810128310524E-01 7.6587075904436E-01 + 126 1.2500000000000E+00 3.5246692929054E-01 7.6900920830089E-01 + 127 1.2600000000000E+00 3.3614856734948E-01 7.7454378418099E-01 + 128 1.2700000000000E+00 3.1911411222513E-01 7.8259540915326E-01 + 129 1.2800000000000E+00 3.0134132613083E-01 7.9325284442623E-01 + 130 1.2900000000000E+00 2.8281833860326E-01 8.0657111889308E-01 + 131 1.3000000000000E+00 2.6354405307618E-01 8.2257031866142E-01 + 132 1.3100000000000E+00 2.4352843428823E-01 8.4123475439780E-01 + 133 1.3200000000000E+00 2.2279267210696E-01 8.6251251972444E-01 + 134 1.3300000000000E+00 2.0136921868648E-01 8.8631544971141E-01 + 135 1.3400000000000E+00 1.7930169724588E-01 9.1251948421111E-01 + 136 1.3500000000000E+00 1.5664468215767E-01 9.4096543638736E-01 + 137 1.3600000000000E+00 1.3346335144636E-01 9.7146016237570E-01 + 138 1.3700000000000E+00 1.0983301421506E-01 1.0037781235791E+00 + 139 1.3800000000000E+00 8.5838516906744E-02 1.0376633287647E+00 + 140 1.3900000000000E+00 6.1573533670679E-02 1.0728316388731E+00 + 141 1.4000000000000E+00 3.7139747412047E-02 1.1089734133753E+00 + 142 1.4100000000000E+00 1.2645929358662E-02 1.1457564731050E+00 + 143 1.4200000000000E+00 -1.1793073854096E-02 1.1828293508639E+00 + 144 1.4300000000000E+00 -3.6057435495273E-02 1.2198247977350E+00 + 145 1.4400000000000E+00 -6.0023515381761E-02 1.2563635100004E+00 + 146 1.4500000000000E+00 -8.3565085925359E-02 1.2920580388944E+00 + 147 1.4600000000000E+00 -1.0655460490848E-01 1.3265168431204E+00 + 148 1.4700000000000E+00 -1.2886452170802E-01 1.3593484422031E+00 + 149 1.4800000000000E+00 -1.5036860321538E-01 1.3901656273089E+00 + 150 1.4900000000000E+00 -1.7094326537695E-01 1.4185896851977E+00 + 151 1.5000000000000E+00 -1.9046889610512E-01 1.4442545904611E+00 + 152 1.5100000000000E+00 -2.0883115528847E-01 1.4668111211797E+00 + 153 1.5200000000000E+00 -2.2592223776103E-01 1.4859308535818E+00 + 154 1.5300000000000E+00 -2.4164208537653E-01 1.5013099922237E+00 + 155 1.5400000000000E+00 -2.5589953476796E-01 1.5126729936112E+00 + 156 1.5500000000000E+00 -2.6861338795561E-01 1.5197759430451E+00 + 157 1.5600000000000E+00 -2.7971339368934E-01 1.5224096467753E+00 + 158 1.5700000000000E+00 -2.8914112826794E-01 1.5204024042646E+00 + 159 1.5800000000000E+00 -2.9685076556069E-01 1.5136224284766E+00 + 160 1.5900000000000E+00 -3.0280972705376E-01 1.5019798855676E+00 + 161 1.6000000000000E+00 -3.0699920394537E-01 1.4854285291544E+00 + 162 1.6100000000000E+00 -3.0941454460649E-01 1.4639669084080E+00 + 163 1.6200000000000E+00 -3.1006550209501E-01 1.4376391335369E+00 + 164 1.6300000000000E+00 -3.0897633784683E-01 1.4065351867456E+00 + 165 1.6400000000000E+00 -3.0618577914674E-01 1.3707907714046E+00 + 166 1.6500000000000E+00 -3.0174682950314E-01 1.3305866969482E+00 + 167 1.6600000000000E+00 -2.9572643257876E-01 1.2861478018175E+00 + 168 1.6700000000000E+00 -2.8820499186509E-01 1.2377414215853E+00 + 169 1.6800000000000E+00 -2.7927574980305E-01 1.1856754141546E+00 + 170 1.6900000000000E+00 -2.6904403153899E-01 1.1302957585822E+00 + 171 1.7000000000000E+00 -2.5762635993983E-01 1.0719837485787E+00 + 172 1.7100000000000E+00 -2.4514944986453E-01 1.0111528060387E+00 + 173 1.7200000000000E+00 -2.3174909098254E-01 9.4824494400473E-01 + 174 1.7300000000000E+00 -2.1756892963152E-01 8.8372691223362E-01 + 175 1.7400000000000E+00 -2.0275916130183E-01 8.1808606195443E-01 + 176 1.7500000000000E+00 -1.8747514631342E-01 7.5182596947144E-01 + 177 1.7600000000000E+00 -1.7187596209956E-01 6.8546186091191E-01 + 178 1.7700000000000E+00 -1.5612290622350E-01 6.1951588264229E-01 + 179 1.7800000000000E+00 -1.4037796482060E-01 5.5451226363910E-01 + 180 1.7900000000000E+00 -1.2480226157110E-01 4.9097241738319E-01 + 181 1.8000000000000E+00 -1.0955450051568E-01 4.2941002464911E-01 + 182 1.8100000000000E+00 -9.4789438773465E-02 3.7032621736759E-01 + 183 1.8200000000000E+00 -8.0656324284123E-02 3.1420462429227E-01 + 184 1.8300000000000E+00 -6.7297505837702E-02 2.6150705383035E-01 + 185 1.8400000000000E+00 -5.4849084202917E-02 2.1267590243222E-01 + 186 1.8500000000000E+00 -4.3437508052910E-02 1.6812240181028E-01 + 187 1.8600000000000E+00 -3.3174898028252E-02 1.2821091056832E-01 + 188 1.8700000000000E+00 -2.4161069616334E-02 9.3266495933668E-02 + 189 1.8800000000000E+00 -1.6482323691684E-02 6.3570970912343E-02 + 190 1.8900000000000E+00 -1.0210609454547E-02 3.9360255899480E-02 + 191 1.9000000000000E+00 -5.4048638966018E-03 2.0830072751187E-02 + 192 1.9100000000000E+00 -2.0858734062744E-03 8.0393670034514E-03 + 193 1.9200000000000E+00 -3.6980760350374E-04 1.4257547580075E-03 + 194 1.9300000000000E+00 4.8086080050191E-05 -1.8554054000548E-04 + 195 1.9400000000000E+00 -9.0394501798162E-06 3.4860632451168E-05 + 196 1.9500 0. -0. + 197 1.9600 0. -0. + 198 1.9700 0. -0. + 199 1.9800 0. 0. + 200 1.9900 0. 0. + 201 2.0000 0. 0. + 202 2.0100 0. 0. + 203 2.0200 0. 0. + 204 2.0300 0. 0. + 205 2.0400 0. 0. + 206 2.0500 0. 0. + 207 2.0600 0. 0. + 208 2.0700 0. 0. + 209 2.0800 0. 0. + 210 2.0900 0. 0. + 211 2.1000 0. 0. + 212 2.1100 0. 0. + 213 2.1200 0. 0. + 214 2.1300 0. 0. + 215 2.1400 0. 0. + 216 2.1500 0. 0. + 217 2.1600 0. 0. + 218 2.1700 0. 0. + 219 2.1800 0. 0. + 220 2.1900 0. 0. + 221 2.2000 0. 0. + 222 2.2100 0. 0. + 223 2.2200 0. 0. + 224 2.2300 0. 0. + 225 2.2400 0. 0. + 226 2.2500 0. 0. + 227 2.2600 0. 0. + 228 2.2700 0. 0. + 229 2.2800 0. 0. + 230 2.2900 0. 0. + 231 2.3000 0. 0. + 232 2.3100 0. 0. + 233 2.3200 0. 0. + 234 2.3300 0. 0. + 235 2.3400 0. 0. + 236 2.3500 0. 0. + 237 2.3600 0. 0. + 238 2.3700 0. 0. + 239 2.3800 0. 0. + 240 2.3900 0. 0. + 241 2.4000 0. 0. + 242 2.4100 0. 0. + 243 2.4200 0. 0. + 244 2.4300 0. 0. + 245 2.4400 0. 0. + 246 2.4500 0. 0. + 247 2.4600 0. 0. + 248 2.4700 0. 0. + 249 2.4800 0. 0. + 250 2.4900 0. 0. + 251 2.5000 0. 0. + 252 2.5100 0. 0. + 253 2.5200 0. 0. + 254 2.5300 0. 0. + 255 2.5400 0. 0. + 256 2.5500 0. 0. + 257 2.5600 0. 0. + 258 2.5700 0. 0. + 259 2.5800 0. 0. + 260 2.5900 0. 0. + 261 2.6000 0. 0. + 262 2.6100 0. 0. + 263 2.6200 0. 0. + 264 2.6300 0. 0. + 265 2.6400 0. 0. + 266 2.6500 0. 0. + 267 2.6600 0. 0. + 268 2.6700 0. 0. + 269 2.6800 0. 0. + 270 2.6900 0. 0. + 271 2.7000 0. 0. + 272 2.7100 0. 0. + 273 2.7200 0. 0. + 274 2.7300 0. 0. + 275 2.7400 0. 0. + 276 2.7500 0. 0. + 277 2.7600 0. 0. + 278 2.7700 0. 0. + 279 2.7800 0. 0. + 280 2.7900 0. 0. + 281 2.8000 0. 0. + 282 2.8100 0. 0. + 283 2.8200 0. 0. + 284 2.8300 0. 0. + 285 2.8400 0. 0. + 286 2.8500 0. 0. + 287 2.8600 0. 0. + 288 2.8700 0. 0. + 289 2.8800 0. 0. + 290 2.8900 0. 0. + 291 2.9000 0. 0. + 292 2.9100 0. 0. + 293 2.9200 0. 0. + 294 2.9300 0. 0. + 295 2.9400 0. 0. + 296 2.9500 0. 0. + 297 2.9600 0. 0. + 298 2.9700 0. 0. + 299 2.9800 0. 0. + 300 2.9900 0. 0. + 301 3.0000 0. 0. + 302 3.0100 0. 0. + 303 3.0200 0. 0. + 304 3.0300 0. 0. + 305 3.0400 0. 0. + 306 3.0500 0. 0. + 307 3.0600 0. 0. + 308 3.0700 0. 0. + 309 3.0800 0. 0. + 310 3.0900 0. 0. + 311 3.1000 0. 0. + 312 3.1100 0. 0. + 313 3.1200 0. 0. + 314 3.1300 0. 0. + 315 3.1400 0. 0. + 316 3.1500 0. 0. + 317 3.1600 0. 0. + 318 3.1700 0. 0. + 319 3.1800 0. 0. + 320 3.1900 0. 0. + 321 3.2000 0. 0. + 322 3.2100 0. 0. + 323 3.2200 0. 0. + 324 3.2300 0. 0. + 325 3.2400 0. 0. + 326 3.2500 0. 0. + 327 3.2600 0. 0. + 328 3.2700 0. 0. + 329 3.2800 0. 0. + 330 3.2900 0. 0. + 331 3.3000 0. 0. + 332 3.3100 0. 0. + 333 3.3200 0. 0. + 334 3.3300 0. 0. + 335 3.3400 0. 0. + 336 3.3500 0. 0. + 337 3.3600 0. 0. + 338 3.3700 0. 0. + 339 3.3800 0. 0. + 340 3.3900 0. 0. + 341 3.4000 0. 0. + 342 3.4100 0. 0. + 343 3.4200 0. 0. + 344 3.4300 0. 0. + 345 3.4400 0. 0. + 346 3.4500 0. 0. + 347 3.4600 0. 0. + 348 3.4700 0. 0. + 349 3.4800 0. 0. + 350 3.4900 0. 0. + 351 3.5000 0. 0. + 352 3.5100 0. 0. + 353 3.5200 0. 0. + 354 3.5300 0. 0. + 355 3.5400 0. 0. + 356 3.5500 0. 0. + 357 3.5600 0. 0. + 358 3.5700 0. 0. + 359 3.5800 0. 0. + 360 3.5900 0. 0. + 361 3.6000 0. 0. + 362 3.6100 0. 0. + 363 3.6200 0. 0. + 364 3.6300 0. 0. + 365 3.6400 0. 0. + 366 3.6500 0. 0. + 367 3.6600 0. 0. + 368 3.6700 0. 0. + 369 3.6800 0. 0. + 370 3.6900 0. 0. + 371 3.7000 0. 0. + 372 3.7100 0. 0. + 373 3.7200 0. 0. + 374 3.7300 0. 0. + 375 3.7400 0. 0. + 376 3.7500 0. 0. + 377 3.7600 0. 0. + 378 3.7700 0. 0. + 379 3.7800 0. 0. + 380 3.7900 0. 0. + 381 3.8000 0. 0. + 382 3.8100 0. 0. + 383 3.8200 0. 0. + 384 3.8300 0. 0. + 385 3.8400 0. 0. + 386 3.8500 0. 0. + 387 3.8600 0. 0. + 388 3.8700 0. 0. + 389 3.8800 0. 0. + 390 3.8900 0. 0. + 391 3.9000 0. 0. + 392 3.9100 0. 0. + 393 3.9200 0. 0. + 394 3.9300 0. 0. + 395 3.9400 0. 0. + 396 3.9500 0. 0. + 397 3.9600 0. 0. + 398 3.9700 0. 0. + 399 3.9800 0. 0. + 400 3.9900 0. 0. + 401 4.0000 0. 0. + 402 4.0100 0. 0. + 403 4.0200 0. 0. + 404 4.0300 0. 0. + 405 4.0400 0. 0. + 406 4.0500 0. 0. + 407 4.0600 0. 0. + 408 4.0700 0. 0. + 409 4.0800 0. 0. + 410 4.0900 0. 0. + 411 4.1000 0. 0. + 412 4.1100 0. 0. + 413 4.1200 0. 0. + 414 4.1300 0. 0. + 415 4.1400 0. 0. + 416 4.1500 0. 0. + 417 4.1600 0. 0. + 418 4.1700 0. 0. + 419 4.1800 0. 0. + 420 4.1900 0. 0. + 421 4.2000 0. 0. + 422 4.2100 0. 0. + 423 4.2200 0. 0. + 424 4.2300 0. 0. + 425 4.2400 0. 0. + 426 4.2500 0. 0. + 427 4.2600 0. 0. + 428 4.2700 0. 0. + 429 4.2800 0. 0. + 430 4.2900 0. 0. + 431 4.3000 0. 0. + 432 4.3100 0. 0. + 433 4.3200 0. 0. + 434 4.3300 0. 0. + 435 4.3400 0. 0. + 436 4.3500 0. 0. + 437 4.3600 0. 0. + 438 4.3700 0. 0. + 439 4.3800 0. 0. + 440 4.3900 0. 0. + 441 4.4000 0. 0. + 442 4.4100 0. 0. + 443 4.4200 0. 0. + 444 4.4300 0. 0. + 445 4.4400 0. 0. + 446 4.4500 0. 0. + 447 4.4600 0. 0. + 448 4.4700 0. 0. + 449 4.4800 0. 0. + 450 4.4900 0. 0. + 451 4.5000 0. 0. + 452 4.5100 0. 0. + 453 4.5200 0. 0. + 454 4.5300 0. 0. + 455 4.5400 0. 0. + 456 4.5500 0. 0. + 457 4.5600 0. 0. + 458 4.5700 0. 0. + 459 4.5800 0. 0. + 460 4.5900 0. 0. + 461 4.6000 0. 0. + 462 4.6100 0. 0. + 463 4.6200 0. 0. + 464 4.6300 0. 0. + 465 4.6400 0. 0. + 466 4.6500 0. 0. + 467 4.6600 0. 0. + 468 4.6700 0. 0. + 469 4.6800 0. 0. + 470 4.6900 0. 0. + 471 4.7000 0. 0. + 472 4.7100 0. 0. + 473 4.7200 0. 0. + 474 4.7300 0. 0. + 475 4.7400 0. 0. + 476 4.7500 0. 0. + 477 4.7600 0. 0. + 478 4.7700 0. 0. + 479 4.7800 0. 0. + 480 4.7900 0. 0. + 481 4.8000 0. 0. + 482 4.8100 0. 0. + 483 4.8200 0. 0. + 484 4.8300 0. 0. + 485 4.8400 0. 0. + 486 4.8500 0. 0. + 487 4.8600 0. 0. + 488 4.8700 0. 0. + 489 4.8800 0. 0. + 490 4.8900 0. 0. + 491 4.9000 0. 0. + 492 4.9100 0. 0. + 493 4.9200 0. 0. + 494 4.9300 0. 0. + 495 4.9400 0. 0. + 496 4.9500 0. 0. + 497 4.9600 0. 0. + 498 4.9700 0. 0. + 499 4.9800 0. 0. + 500 4.9900 0. 0. + 501 5.0000 0. 0. + 502 5.0100 0. 0. + 503 5.0200 0. 0. + 504 5.0300 0. 0. + 505 5.0400 0. 0. + 506 5.0500 0. 0. + 507 5.0600 0. 0. + 508 5.0700 0. 0. + 509 5.0800 0. 0. + 510 5.0900 0. 0. + 511 5.1000 0. 0. + 512 5.1100 0. 0. + 513 5.1200 0. 0. + 514 5.1300 0. 0. + 515 5.1400 0. 0. + 516 5.1500 0. 0. + 517 5.1600 0. 0. + 518 5.1700 0. 0. + 519 5.1800 0. 0. + 520 5.1900 0. 0. + 521 5.2000 0. 0. + 522 5.2100 0. 0. + 523 5.2200 0. 0. + 524 5.2300 0. 0. + 525 5.2400 0. 0. + 526 5.2500 0. 0. + 527 5.2600 0. 0. + 528 5.2700 0. 0. + 529 5.2800 0. 0. + 530 5.2900 0. 0. + 531 5.3000 0. 0. + 532 5.3100 0. 0. + 533 5.3200 0. 0. + 534 5.3300 0. 0. + 535 5.3400 0. 0. + 536 5.3500 0. 0. + 537 5.3600 0. 0. + 538 5.3700 0. 0. + 539 5.3800 0. 0. + 540 5.3900 0. 0. + 541 5.4000 0. 0. + 542 5.4100 0. 0. + 543 5.4200 0. 0. + 544 5.4300 0. 0. + 545 5.4400 0. 0. + 546 5.4500 0. 0. + 547 5.4600 0. 0. + 548 5.4700 0. 0. + 549 5.4800 0. 0. + 550 5.4900 0. 0. + 551 5.5000 0. 0. + 552 5.5100 0. 0. + 553 5.5200 0. 0. + 554 5.5300 0. 0. + 555 5.5400 0. 0. + 556 5.5500 0. 0. + 557 5.5600 0. 0. + 558 5.5700 0. 0. + 559 5.5800 0. 0. + 560 5.5900 0. 0. + 561 5.6000 0. 0. + 562 5.6100 0. 0. + 563 5.6200 0. 0. + 564 5.6300 0. 0. + 565 5.6400 0. 0. + 566 5.6500 0. 0. + 567 5.6600 0. 0. + 568 5.6700 0. 0. + 569 5.6800 0. 0. + 570 5.6900 0. 0. + 571 5.7000 0. 0. + 572 5.7100 0. 0. + 573 5.7200 0. 0. + 574 5.7300 0. 0. + 575 5.7400 0. 0. + 576 5.7500 0. 0. + 577 5.7600 0. 0. + 578 5.7700 0. 0. + 579 5.7800 0. 0. + 580 5.7900 0. 0. + 581 5.8000 0. 0. + 582 5.8100 0. 0. + 583 5.8200 0. 0. + 584 5.8300 0. 0. + 585 5.8400 0. 0. + 586 5.8500 0. 0. + 587 5.8600 0. 0. + 588 5.8700 0. 0. + 589 5.8800 0. 0. + 590 5.8900 0. 0. + 591 5.9000 0. 0. + 592 5.9100 0. 0. + 593 5.9200 0. 0. + 594 5.9300 0. 0. + 595 5.9400 0. 0. + 596 5.9500 0. 0. + 597 5.9600 0. 0. + 598 5.9700 0. 0. + 599 5.9800 0. 0. + 600 5.9900 0. 0. + 1 2.0252822697396E+00 3.7854215469311E-01 + 1 0.0000000000000E+00 3.5192408882889E-09 -2.8668541776633E-09 + 2 1.0000000000000E-02 2.5161059672502E-04 -4.6742789304119E-04 + 3 2.0000000000000E-02 9.9865782344347E-04 -1.8622047231846E-03 + 4 3.0000000000000E-02 2.2179236096426E-03 -4.1619227322192E-03 + 5 4.0000000000000E-02 3.8711612651851E-03 -7.3296100120759E-03 + 6 5.0000000000000E-02 5.9057637460695E-03 -1.1314286436412E-02 + 7 6.0000000000000E-02 8.2556855727425E-03 -1.6051730840245E-02 + 8 7.0000000000000E-02 1.0842604971830E-02 -2.1465448506370E-02 + 9 8.0000000000000E-02 1.3577309292921E-02 -2.7467825150430E-02 + 10 9.0000000000000E-02 1.6361283465063E-02 -3.3961450919219E-02 + 11 1.0000000000000E-01 1.9088478248363E-02 -4.0840595466017E-02 + 12 1.1000000000000E-01 2.1647232345852E-02 -4.7992812976321E-02 + 13 1.2000000000000E-01 2.3922320107120E-02 -5.5300654117640E-02 + 14 1.3000000000000E-01 2.5797094610452E-02 -6.2643460304570E-02 + 15 1.4000000000000E-01 2.7155694381738E-02 -6.9899214427270E-02 + 16 1.5000000000000E-01 2.7885280918135E-02 -7.6946421305477E-02 + 17 1.6000000000000E-01 2.7878273547995E-02 -8.3665990614220E-02 + 18 1.7000000000000E-01 2.7034547986082E-02 -8.9943094889061E-02 + 19 1.8000000000000E-01 2.5263565237922E-02 -9.5668975461157E-02 + 20 1.9000000000000E-01 2.2486398266713E-02 -1.0074266979300E-01 + 21 2.0000000000000E-01 1.8637625051628E-02 -1.0507263467707E-01 + 22 2.1000000000000E-01 1.3667058322520E-02 -1.0857824110936E-01 + 23 2.2000000000000E-01 7.5412843318327E-03 -1.1119111834026E-01 + 24 2.3000000000000E-01 2.4498549343067E-04 -1.1285632661494E-01 + 25 2.4000000000000E-01 -8.2179754522273E-03 -1.1353334041716E-01 + 26 2.5000000000000E-01 -1.7823728933435E-02 -1.1319682659510E-01 + 27 2.6000000000000E-01 -2.8527845453814E-02 -1.1183720453966E-01 + 28 2.7000000000000E-01 -4.0265067987568E-02 -1.0946097856956E-01 + 29 2.8000000000000E-01 -5.2949338079220E-02 -1.0609083581147E-01 + 30 2.9000000000000E-01 -6.6474119864881E-02 -1.0176550610738E-01 + 31 3.0000000000000E-01 -8.0713022149761E-02 -9.6539383789708E-02 + 32 3.1000000000000E-01 -9.5520714565304E-02 -9.0481914494603E-02 + 33 3.2000000000000E-01 -1.1073412974428E-01 -8.3676753488510E-02 + 34 3.3000000000000E-01 -1.2617393944864E-01 -7.6220705218914E-02 + 35 3.4000000000000E-01 -1.4164628871717E-01 -6.8222456921831E-02 + 36 3.5000000000000E-01 -1.5694476842033E-01 -5.9801122083963E-02 + 37 3.6000000000000E-01 -1.7185260316943E-01 -5.1084612325116E-02 + 38 3.7000000000000E-01 -1.8614502837245E-01 -4.2207858798197E-02 + 39 3.8000000000000E-01 -1.9959182740464E-01 -3.3310906464175E-02 + 40 3.9000000000000E-01 -2.1195999740719E-01 -2.4536906556018E-02 + 41 4.0000000000000E-01 -2.2301651017702E-01 -1.6030034170428E-02 + 42 4.1000000000000E-01 -2.3253113299460E-01 -7.9333591956754E-03 + 43 4.2000000000000E-01 -2.4027927307890E-01 -3.8669967844523E-04 + 44 4.3000000000000E-01 -2.4604480867715E-01 6.4755127614856E-03 + 45 4.4000000000000E-01 -2.4962286960361E-01 1.2526325752306E-02 + 46 4.5000000000000E-01 -2.5082253034214E-01 1.7648287804730E-02 + 47 4.6000000000000E-01 -2.4946937962016E-01 2.1735370032625E-02 + 48 4.7000000000000E-01 -2.4540793163989E-01 2.4694760320779E-02 + 49 4.8000000000000E-01 -2.3850384590186E-01 2.6448503771036E-02 + 50 4.9000000000000E-01 -2.2864592475575E-01 2.6934965092674E-02 + 51 5.0000000000000E-01 -2.1574786043820E-01 2.6110090779802E-02 + 52 5.1000000000000E-01 -1.9974970637430E-01 2.3948451411019E-02 + 53 5.2000000000000E-01 -1.8061905089160E-01 2.0444047183362E-02 + 54 5.3000000000000E-01 -1.5835187518027E-01 1.5610862818542E-02 + 55 5.4000000000000E-01 -1.3297308128446E-01 9.4831612162033E-03 + 56 5.5000000000000E-01 -1.0453668007707E-01 2.1155086344941E-03 + 57 5.6000000000000E-01 -7.3125633499344E-02 -6.4174722910978E-03 + 58 5.7000000000000E-01 -3.8851349783511E-02 -1.6021621770399E-02 + 59 5.8000000000000E-01 -1.8528348614068E-03 -2.6584030761473E-02 + 60 5.9000000000000E-01 3.7704492361853E-02 -3.7974090368325E-02 + 61 6.0000000000000E-01 7.9630308782664E-02 -5.0044791988226E-02 + 62 6.1000000000000E-01 1.2371120355456E-01 -6.2634264016313E-02 + 63 6.2000000000000E-01 1.6971278175900E-01 -7.5567527626511E-02 + 64 6.3000000000000E-01 2.1738203096579E-01 -8.8658451062811E-02 + 65 6.4000000000000E-01 2.6644992278769E-01 -1.0171187903543E-01 + 66 6.5000000000000E-01 3.1663421830214E-01 -1.1452591126194E-01 + 67 6.6000000000000E-01 3.6764244336473E-01 -1.2689430195984E-01 + 68 6.7000000000000E-01 4.1917499741257E-01 -1.3860895021608E-01 + 69 6.8000000000000E-01 4.7092835738675E-01 -1.4946244965819E-01 + 70 6.9000000000000E-01 5.2259833691915E-01 -1.5925066475370E-01 + 71 7.0000000000000E-01 5.7388335995299E-01 -1.6777530038706E-01 + 72 7.1000000000000E-01 6.2448770751468E-01 -1.7484643111791E-01 + 73 7.2000000000000E-01 6.7412469643592E-01 -1.8028495671897E-01 + 74 7.3000000000000E-01 7.2251974944185E-01 -1.8392495122600E-01 + 75 7.4000000000000E-01 7.6941331716943E-01 -1.8561587380156E-01 + 76 7.5000000000000E-01 8.1456361434796E-01 -1.8522461120910E-01 + 77 7.6000000000000E-01 8.5774913454328E-01 -1.8263732359661E-01 + 78 7.7000000000000E-01 8.9877091051284E-01 -1.7776106757937E-01 + 79 7.8000000000000E-01 9.3745449031090E-01 -1.7052517326207E-01 + 80 7.9000000000000E-01 9.7365160278241E-01 -1.6088235481979E-01 + 81 8.0000000000000E-01 1.0072414899502E+00 -1.4880953752987E-01 + 82 8.1000000000000E-01 1.0381318879833E+00 -1.3430838767091E-01 + 83 8.2000000000000E-01 1.0662596428847E+00 -1.1740553543922E-01 + 84 8.3000000000000E-01 1.0915909516950E+00 -9.8152484928225E-02 + 85 8.4000000000000E-01 1.1141212248228E+00 -7.6625209225166E-02 + 86 8.5000000000000E-01 1.1338745700094E+00 -5.2923432749532E-02 + 87 8.6000000000000E-01 1.1509029033702E+00 -2.7169607037882E-02 + 88 8.7000000000000E-01 1.1652846978415E+00 4.9240978352701E-04 + 89 8.8000000000000E-01 1.1771233841593E+00 2.9898955655427E-02 + 90 8.9000000000000E-01 1.1865454241252E+00 6.0868431394778E-02 + 91 9.0000000000000E-01 1.1936980803236E+00 9.3203410083351E-02 + 92 9.1000000000000E-01 1.1987469105784E+00 1.2669296411172E-01 + 93 9.2000000000000E-01 1.2018730192313E+00 1.6111518189483E-01 + 94 9.3000000000000E-01 1.2032701007194E+00 1.9623984354821E-01 + 95 9.4000000000000E-01 1.2031413139028E+00 2.3183122245750E-01 + 96 9.5000000000000E-01 1.2016960280798E+00 2.6765097772194E-01 + 97 9.6000000000000E-01 1.1991464836076E+00 3.0346110093278E-01 + 98 9.7000000000000E-01 1.1957044114868E+00 3.3902687968433E-01 + 99 9.8000000000000E-01 1.1915776571416E+00 3.7411983962539E-01 + 100 9.9000000000000E-01 1.1869668539259E+00 4.0852062675395E-01 + 101 1.0000000000000E+00 1.1820621915934E+00 4.4202179204497E-01 + 102 1.0100000000000E+00 1.1770403240965E+00 4.7443044137597E-01 + 103 1.0200000000000E+00 1.1720614596156E+00 5.0557071507614E-01 + 104 1.0300000000000E+00 1.1672666736999E+00 5.3528606325410E-01 + 105 1.0400000000000E+00 1.1627754838283E+00 5.6344128533888E-01 + 106 1.0500000000000E+00 1.1586837206161E+00 5.8992430497694E-01 + 107 1.0600000000000E+00 1.1550617273218E+00 6.1464765452994E-01 + 108 1.0700000000000E+00 1.1519529153104E+00 6.3754964687542E-01 + 109 1.0800000000000E+00 1.1493726987224E+00 6.5859521599882E-01 + 110 1.0900000000000E+00 1.1473078268723E+00 6.7777641191021E-01 + 111 1.1000000000000E+00 1.1457161278768E+00 6.9511253970310E-01 + 112 1.1100000000000E+00 1.1445266717827E+00 7.1064993701819E-01 + 113 1.1200000000000E+00 1.1436403560726E+00 7.2446138874244E-01 + 114 1.1300000000000E+00 1.1429309109495E+00 7.3664518240423E-01 + 115 1.1400000000000E+00 1.1422463163121E+00 7.4732381235056E-01 + 116 1.1500000000000E+00 1.1414106168820E+00 7.5664234537420E-01 + 117 1.1600000000000E+00 1.1402261166304E+00 7.6476646491303E-01 + 118 1.1700000000000E+00 1.1384759285133E+00 7.7188021523975E-01 + 119 1.1800000000000E+00 1.1359268506497E+00 7.7818347112162E-01 + 120 1.1900000000000E+00 1.1323325355253E+00 7.8388916221289E-01 + 121 1.2000000000000E+00 1.1274369146150E+00 7.8922028490413E-01 + 122 1.2100000000000E+00 1.1209778370947E+00 7.9440673742095E-01 + 123 1.2200000000000E+00 1.1126908780392E+00 7.9968201663914E-01 + 124 1.2300000000000E+00 1.1023132687962E+00 8.0527981727843E-01 + 125 1.2400000000000E+00 1.0895879000655E+00 8.1143057586462E-01 + 126 1.2500000000000E+00 1.0742673466654E+00 8.1835800305473E-01 + 127 1.2600000000000E+00 1.0561178620466E+00 8.2627564859578E-01 + 128 1.2700000000000E+00 1.0349232903340E+00 8.3538354331968E-01 + 129 1.2800000000000E+00 1.0104888440525E+00 8.4586496215210E-01 + 130 1.2900000000000E+00 9.8264469671770E-01 8.5788335114711E-01 + 131 1.3000000000000E+00 9.5124934115110E-01 8.7157946003532E-01 + 132 1.3100000000000E+00 9.1619266668700E-01 8.8706871972600E-01 + 133 1.3200000000000E+00 8.7739871134190E-01 9.0443890165578E-01 + 134 1.3300000000000E+00 8.3482804852123E-01 9.2374809282378E-01 + 135 1.3400000000000E+00 7.8847977186185E-01 9.4502301686964E-01 + 136 1.3500000000000E+00 7.3839304633482E-01 9.6825772764703E-01 + 137 1.3600000000000E+00 6.8464819868518E-01 9.9341269748984E-01 + 138 1.3700000000000E+00 6.2736732565523E-01 1.0204143177659E+00 + 139 1.3800000000000E+00 5.6671440408884E-01 1.0491548244817E+00 + 140 1.3900000000000E+00 5.0289489295456E-01 1.0794926566356E+00 + 141 1.4000000000000E+00 4.3615482340259E-01 1.1112532498379E+00 + 142 1.4100000000000E+00 3.6677937922619E-01 1.1442302624066E+00 + 143 1.4200000000000E+00 2.9509097631907E-01 1.1781872258599E+00 + 144 1.4300000000000E+00 2.2144685593879E-01 1.2128596064668E+00 + 145 1.4400000000000E+00 1.4623621268450E-01 1.2479572593542E+00 + 146 1.4500000000000E+00 6.9876883965658E-02 1.2831672517157E+00 + 147 1.4600000000000E+00 -7.1883665937190E-03 1.3181570268917E+00 + 148 1.4700000000000E+00 -8.4495934109491E-02 1.3525778766616E+00 + 149 1.4800000000000E+00 -1.6156578314722E-01 1.3860686849806E+00 + 150 1.4900000000000E+00 -2.3790613716809E-01 1.4182599026983E+00 + 151 1.5000000000000E+00 -3.1301839579664E-01 1.4487777095409E+00 + 152 1.5100000000000E+00 -3.8640222568218E-01 1.4772483168947E+00 + 153 1.5200000000000E+00 -4.5756076802719E-01 1.5033023626933E+00 + 154 1.5300000000000E+00 -5.2600590381452E-01 1.5265793480492E+00 + 155 1.5400000000000E+00 -5.9126351641844E-01 1.5467320641935E+00 + 156 1.5500000000000E+00 -6.5287869063882E-01 1.5634309578062E+00 + 157 1.5600000000000E+00 -7.1042078727687E-01 1.5763683829572E+00 + 158 1.5700000000000E+00 -7.6348833317442E-01 1.5852626886273E+00 + 159 1.5800000000000E+00 -8.1171366816437E-01 1.5898620921410E+00 + 160 1.5900000000000E+00 -8.5476729261153E-01 1.5899482907999E+00 + 161 1.6000000000000E+00 -8.9236186214186E-01 1.5853397665502E+00 + 162 1.6100000000000E+00 -9.2425577973096E-01 1.5758947416050E+00 + 163 1.6200000000000E+00 -9.5025633951191E-01 1.5615137465584E+00 + 164 1.6300000000000E+00 -9.7022238142921E-01 1.5421417666258E+00 + 165 1.6400000000000E+00 -9.8406642112848E-01 1.5177699361599E+00 + 166 1.6500000000000E+00 -9.9175622522692E-01 1.4884367565244E+00 + 167 1.6600000000000E+00 -9.9331580822361E-01 1.4542288176325E+00 + 168 1.6700000000000E+00 -9.8882583376341E-01 1.4152810089759E+00 + 169 1.6800000000000E+00 -9.7842340966356E-01 1.3717762116816E+00 + 170 1.6900000000000E+00 -9.6230127297789E-01 1.3239444689856E+00 + 171 1.7000000000000E+00 -9.4070636832662E-01 1.2720616384397E+00 + 172 1.7100000000000E+00 -9.1393782967989E-01 1.2164475350868E+00 + 173 1.7200000000000E+00 -8.8234438266779E-01 1.1574635807000E+00 + 174 1.7300000000000E+00 -8.4632119121563E-01 1.0955099798940E+00 + 175 1.7400000000000E+00 -8.0630617879186E-01 1.0310224494310E+00 + 176 1.7500000000000E+00 -7.6277586073492E-01 9.6446853228353E-01 + 177 1.7600000000000E+00 -7.1624072989748E-01 8.9634353291696E-01 + 178 1.7700000000000E+00 -6.6724024318180E-01 8.2716611476997E-01 + 179 1.7800000000000E+00 -6.1633746133891E-01 7.5747360497771E-01 + 180 1.7900000000000E+00 -5.6411339861788E-01 6.8781705494319E-01 + 181 1.8000000000000E+00 -5.1116114245251E-01 6.1875610847059E-01 + 182 1.8100000000000E+00 -4.5807980624056E-01 5.5085373138829E-01 + 183 1.8200000000000E+00 -4.0546837678240E-01 4.8467085128566E-01 + 184 1.8300000000000E+00 -3.5391955582456E-01 4.2076102485343E-01 + 185 1.8400000000000E+00 -3.0401353002782E-01 3.5966487612878E-01 + 186 1.8500000000000E+00 -2.5631187752900E-01 3.0190461594386E-01 + 187 1.8600000000000E+00 -2.1135381630777E-01 2.4798167459996E-01 + 188 1.8700000000000E+00 -1.6965049781578E-01 1.9837131518899E-01 + 189 1.8800000000000E+00 -1.3167245017664E-01 1.5350792134018E-01 + 190 1.8900000000000E+00 -9.7849074849526E-02 1.1378786022816E-01 + 191 1.9000000000000E+00 -6.8564234590286E-02 7.9565667633433E-02 + 192 1.9100000000000E+00 -4.4152243907078E-02 5.1150583225683E-02 + 193 1.9200000000000E+00 -2.4902826628267E-02 2.8813302764518E-02 + 194 1.9300000000000E+00 -1.0976118325706E-02 1.2688635723805E-02 + 195 1.9400000000000E+00 -2.7485814407191E-03 3.1758001975503E-03 + 196 1.9500000000000E+00 2.6288052426677E-05 -3.0443901718058E-05 + 197 1.9600000000000E+00 4.8351689568342E-05 -5.5848044296363E-05 + 198 1.9700 -0. 0. + 199 1.9800 0. -0. + 200 1.9900 0. -0. + 201 2.0000 0. 0. + 202 2.0100 0. 0. + 203 2.0200 0. 0. + 204 2.0300 0. 0. + 205 2.0400 0. 0. + 206 2.0500 0. 0. + 207 2.0600 0. 0. + 208 2.0700 0. 0. + 209 2.0800 0. 0. + 210 2.0900 0. 0. + 211 2.1000 0. 0. + 212 2.1100 0. 0. + 213 2.1200 0. 0. + 214 2.1300 0. 0. + 215 2.1400 0. 0. + 216 2.1500 0. 0. + 217 2.1600 0. 0. + 218 2.1700 0. 0. + 219 2.1800 0. 0. + 220 2.1900 0. 0. + 221 2.2000 0. 0. + 222 2.2100 0. 0. + 223 2.2200 0. 0. + 224 2.2300 0. 0. + 225 2.2400 0. 0. + 226 2.2500 0. 0. + 227 2.2600 0. 0. + 228 2.2700 0. 0. + 229 2.2800 0. 0. + 230 2.2900 0. 0. + 231 2.3000 0. 0. + 232 2.3100 0. 0. + 233 2.3200 0. 0. + 234 2.3300 0. 0. + 235 2.3400 0. 0. + 236 2.3500 0. 0. + 237 2.3600 0. 0. + 238 2.3700 0. 0. + 239 2.3800 0. 0. + 240 2.3900 0. 0. + 241 2.4000 0. 0. + 242 2.4100 0. 0. + 243 2.4200 0. 0. + 244 2.4300 0. 0. + 245 2.4400 0. 0. + 246 2.4500 0. 0. + 247 2.4600 0. 0. + 248 2.4700 0. 0. + 249 2.4800 0. 0. + 250 2.4900 0. 0. + 251 2.5000 0. 0. + 252 2.5100 0. 0. + 253 2.5200 0. 0. + 254 2.5300 0. 0. + 255 2.5400 0. 0. + 256 2.5500 0. 0. + 257 2.5600 0. 0. + 258 2.5700 0. 0. + 259 2.5800 0. 0. + 260 2.5900 0. 0. + 261 2.6000 0. 0. + 262 2.6100 0. 0. + 263 2.6200 0. 0. + 264 2.6300 0. 0. + 265 2.6400 0. 0. + 266 2.6500 0. 0. + 267 2.6600 0. 0. + 268 2.6700 0. 0. + 269 2.6800 0. 0. + 270 2.6900 0. 0. + 271 2.7000 0. 0. + 272 2.7100 0. 0. + 273 2.7200 0. 0. + 274 2.7300 0. 0. + 275 2.7400 0. 0. + 276 2.7500 0. 0. + 277 2.7600 0. 0. + 278 2.7700 0. 0. + 279 2.7800 0. 0. + 280 2.7900 0. 0. + 281 2.8000 0. 0. + 282 2.8100 0. 0. + 283 2.8200 0. 0. + 284 2.8300 0. 0. + 285 2.8400 0. 0. + 286 2.8500 0. 0. + 287 2.8600 0. 0. + 288 2.8700 0. 0. + 289 2.8800 0. 0. + 290 2.8900 0. 0. + 291 2.9000 0. 0. + 292 2.9100 0. 0. + 293 2.9200 0. 0. + 294 2.9300 0. 0. + 295 2.9400 0. 0. + 296 2.9500 0. 0. + 297 2.9600 0. 0. + 298 2.9700 0. 0. + 299 2.9800 0. 0. + 300 2.9900 0. 0. + 301 3.0000 0. 0. + 302 3.0100 0. 0. + 303 3.0200 0. 0. + 304 3.0300 0. 0. + 305 3.0400 0. 0. + 306 3.0500 0. 0. + 307 3.0600 0. 0. + 308 3.0700 0. 0. + 309 3.0800 0. 0. + 310 3.0900 0. 0. + 311 3.1000 0. 0. + 312 3.1100 0. 0. + 313 3.1200 0. 0. + 314 3.1300 0. 0. + 315 3.1400 0. 0. + 316 3.1500 0. 0. + 317 3.1600 0. 0. + 318 3.1700 0. 0. + 319 3.1800 0. 0. + 320 3.1900 0. 0. + 321 3.2000 0. 0. + 322 3.2100 0. 0. + 323 3.2200 0. 0. + 324 3.2300 0. 0. + 325 3.2400 0. 0. + 326 3.2500 0. 0. + 327 3.2600 0. 0. + 328 3.2700 0. 0. + 329 3.2800 0. 0. + 330 3.2900 0. 0. + 331 3.3000 0. 0. + 332 3.3100 0. 0. + 333 3.3200 0. 0. + 334 3.3300 0. 0. + 335 3.3400 0. 0. + 336 3.3500 0. 0. + 337 3.3600 0. 0. + 338 3.3700 0. 0. + 339 3.3800 0. 0. + 340 3.3900 0. 0. + 341 3.4000 0. 0. + 342 3.4100 0. 0. + 343 3.4200 0. 0. + 344 3.4300 0. 0. + 345 3.4400 0. 0. + 346 3.4500 0. 0. + 347 3.4600 0. 0. + 348 3.4700 0. 0. + 349 3.4800 0. 0. + 350 3.4900 0. 0. + 351 3.5000 0. 0. + 352 3.5100 0. 0. + 353 3.5200 0. 0. + 354 3.5300 0. 0. + 355 3.5400 0. 0. + 356 3.5500 0. 0. + 357 3.5600 0. 0. + 358 3.5700 0. 0. + 359 3.5800 0. 0. + 360 3.5900 0. 0. + 361 3.6000 0. 0. + 362 3.6100 0. 0. + 363 3.6200 0. 0. + 364 3.6300 0. 0. + 365 3.6400 0. 0. + 366 3.6500 0. 0. + 367 3.6600 0. 0. + 368 3.6700 0. 0. + 369 3.6800 0. 0. + 370 3.6900 0. 0. + 371 3.7000 0. 0. + 372 3.7100 0. 0. + 373 3.7200 0. 0. + 374 3.7300 0. 0. + 375 3.7400 0. 0. + 376 3.7500 0. 0. + 377 3.7600 0. 0. + 378 3.7700 0. 0. + 379 3.7800 0. 0. + 380 3.7900 0. 0. + 381 3.8000 0. 0. + 382 3.8100 0. 0. + 383 3.8200 0. 0. + 384 3.8300 0. 0. + 385 3.8400 0. 0. + 386 3.8500 0. 0. + 387 3.8600 0. 0. + 388 3.8700 0. 0. + 389 3.8800 0. 0. + 390 3.8900 0. 0. + 391 3.9000 0. 0. + 392 3.9100 0. 0. + 393 3.9200 0. 0. + 394 3.9300 0. 0. + 395 3.9400 0. 0. + 396 3.9500 0. 0. + 397 3.9600 0. 0. + 398 3.9700 0. 0. + 399 3.9800 0. 0. + 400 3.9900 0. 0. + 401 4.0000 0. 0. + 402 4.0100 0. 0. + 403 4.0200 0. 0. + 404 4.0300 0. 0. + 405 4.0400 0. 0. + 406 4.0500 0. 0. + 407 4.0600 0. 0. + 408 4.0700 0. 0. + 409 4.0800 0. 0. + 410 4.0900 0. 0. + 411 4.1000 0. 0. + 412 4.1100 0. 0. + 413 4.1200 0. 0. + 414 4.1300 0. 0. + 415 4.1400 0. 0. + 416 4.1500 0. 0. + 417 4.1600 0. 0. + 418 4.1700 0. 0. + 419 4.1800 0. 0. + 420 4.1900 0. 0. + 421 4.2000 0. 0. + 422 4.2100 0. 0. + 423 4.2200 0. 0. + 424 4.2300 0. 0. + 425 4.2400 0. 0. + 426 4.2500 0. 0. + 427 4.2600 0. 0. + 428 4.2700 0. 0. + 429 4.2800 0. 0. + 430 4.2900 0. 0. + 431 4.3000 0. 0. + 432 4.3100 0. 0. + 433 4.3200 0. 0. + 434 4.3300 0. 0. + 435 4.3400 0. 0. + 436 4.3500 0. 0. + 437 4.3600 0. 0. + 438 4.3700 0. 0. + 439 4.3800 0. 0. + 440 4.3900 0. 0. + 441 4.4000 0. 0. + 442 4.4100 0. 0. + 443 4.4200 0. 0. + 444 4.4300 0. 0. + 445 4.4400 0. 0. + 446 4.4500 0. 0. + 447 4.4600 0. 0. + 448 4.4700 0. 0. + 449 4.4800 0. 0. + 450 4.4900 0. 0. + 451 4.5000 0. 0. + 452 4.5100 0. 0. + 453 4.5200 0. 0. + 454 4.5300 0. 0. + 455 4.5400 0. 0. + 456 4.5500 0. 0. + 457 4.5600 0. 0. + 458 4.5700 0. 0. + 459 4.5800 0. 0. + 460 4.5900 0. 0. + 461 4.6000 0. 0. + 462 4.6100 0. 0. + 463 4.6200 0. 0. + 464 4.6300 0. 0. + 465 4.6400 0. 0. + 466 4.6500 0. 0. + 467 4.6600 0. 0. + 468 4.6700 0. 0. + 469 4.6800 0. 0. + 470 4.6900 0. 0. + 471 4.7000 0. 0. + 472 4.7100 0. 0. + 473 4.7200 0. 0. + 474 4.7300 0. 0. + 475 4.7400 0. 0. + 476 4.7500 0. 0. + 477 4.7600 0. 0. + 478 4.7700 0. 0. + 479 4.7800 0. 0. + 480 4.7900 0. 0. + 481 4.8000 0. 0. + 482 4.8100 0. 0. + 483 4.8200 0. 0. + 484 4.8300 0. 0. + 485 4.8400 0. 0. + 486 4.8500 0. 0. + 487 4.8600 0. 0. + 488 4.8700 0. 0. + 489 4.8800 0. 0. + 490 4.8900 0. 0. + 491 4.9000 0. 0. + 492 4.9100 0. 0. + 493 4.9200 0. 0. + 494 4.9300 0. 0. + 495 4.9400 0. 0. + 496 4.9500 0. 0. + 497 4.9600 0. 0. + 498 4.9700 0. 0. + 499 4.9800 0. 0. + 500 4.9900 0. 0. + 501 5.0000 0. 0. + 502 5.0100 0. 0. + 503 5.0200 0. 0. + 504 5.0300 0. 0. + 505 5.0400 0. 0. + 506 5.0500 0. 0. + 507 5.0600 0. 0. + 508 5.0700 0. 0. + 509 5.0800 0. 0. + 510 5.0900 0. 0. + 511 5.1000 0. 0. + 512 5.1100 0. 0. + 513 5.1200 0. 0. + 514 5.1300 0. 0. + 515 5.1400 0. 0. + 516 5.1500 0. 0. + 517 5.1600 0. 0. + 518 5.1700 0. 0. + 519 5.1800 0. 0. + 520 5.1900 0. 0. + 521 5.2000 0. 0. + 522 5.2100 0. 0. + 523 5.2200 0. 0. + 524 5.2300 0. 0. + 525 5.2400 0. 0. + 526 5.2500 0. 0. + 527 5.2600 0. 0. + 528 5.2700 0. 0. + 529 5.2800 0. 0. + 530 5.2900 0. 0. + 531 5.3000 0. 0. + 532 5.3100 0. 0. + 533 5.3200 0. 0. + 534 5.3300 0. 0. + 535 5.3400 0. 0. + 536 5.3500 0. 0. + 537 5.3600 0. 0. + 538 5.3700 0. 0. + 539 5.3800 0. 0. + 540 5.3900 0. 0. + 541 5.4000 0. 0. + 542 5.4100 0. 0. + 543 5.4200 0. 0. + 544 5.4300 0. 0. + 545 5.4400 0. 0. + 546 5.4500 0. 0. + 547 5.4600 0. 0. + 548 5.4700 0. 0. + 549 5.4800 0. 0. + 550 5.4900 0. 0. + 551 5.5000 0. 0. + 552 5.5100 0. 0. + 553 5.5200 0. 0. + 554 5.5300 0. 0. + 555 5.5400 0. 0. + 556 5.5500 0. 0. + 557 5.5600 0. 0. + 558 5.5700 0. 0. + 559 5.5800 0. 0. + 560 5.5900 0. 0. + 561 5.6000 0. 0. + 562 5.6100 0. 0. + 563 5.6200 0. 0. + 564 5.6300 0. 0. + 565 5.6400 0. 0. + 566 5.6500 0. 0. + 567 5.6600 0. 0. + 568 5.6700 0. 0. + 569 5.6800 0. 0. + 570 5.6900 0. 0. + 571 5.7000 0. 0. + 572 5.7100 0. 0. + 573 5.7200 0. 0. + 574 5.7300 0. 0. + 575 5.7400 0. 0. + 576 5.7500 0. 0. + 577 5.7600 0. 0. + 578 5.7700 0. 0. + 579 5.7800 0. 0. + 580 5.7900 0. 0. + 581 5.8000 0. 0. + 582 5.8100 0. 0. + 583 5.8200 0. 0. + 584 5.8300 0. 0. + 585 5.8400 0. 0. + 586 5.8500 0. 0. + 587 5.8600 0. 0. + 588 5.8700 0. 0. + 589 5.8800 0. 0. + 590 5.8900 0. 0. + 591 5.9000 0. 0. + 592 5.9100 0. 0. + 593 5.9200 0. 0. + 594 5.9300 0. 0. + 595 5.9400 0. 0. + 596 5.9500 0. 0. + 597 5.9600 0. 0. + 598 5.9700 0. 0. + 599 5.9800 0. 0. + 600 5.9900 0. 0. + 2 -2.9159785658699E+00 -4.7574726963570E-01 + 1 0.0000000000000E+00 -4.4872391479628E-10 9.6014946839550E-10 + 2 1.0000000000000E-02 1.0682717887143E-05 -2.2508883245372E-06 + 3 2.0000000000000E-02 8.5470324349640E-05 -1.8106420365262E-05 + 4 3.0000000000000E-02 2.8850934902043E-04 -6.1664894798847E-05 + 5 4.0000000000000E-02 6.8402372543789E-04 -1.4799837788900E-04 + 6 5.0000000000000E-02 1.3363389144656E-03 -2.9360598172708E-04 + 7 6.0000000000000E-02 2.3098888590982E-03 -5.1682751244006E-04 + 8 7.0000000000000E-02 3.6692005846669E-03 -8.3820542699521E-04 + 9 8.0000000000000E-02 5.4788517071846E-03 -1.2807839973802E-03 + 10 9.0000000000000E-02 7.8033966592136E-03 -1.8703357506983E-03 + 11 1.0000000000000E-01 1.0707258078248E-02 -2.6355066141221E-03 + 12 1.1000000000000E-01 1.4254580516384E-02 -3.6078727215827E-03 + 13 1.2000000000000E-01 1.8509044410200E-02 -4.8219035095550E-03 + 14 1.3000000000000E-01 2.3533639083049E-02 -6.3148275139877E-03 + 15 1.4000000000000E-01 2.9390394424398E-02 -8.1263991497761E-03 + 16 1.5000000000000E-01 3.6140071787705E-02 -1.0298566676615E-02 + 17 1.6000000000000E-01 4.3841815554186E-02 -1.2875043498086E-02 + 18 1.7000000000000E-01 5.2552767709534E-02 -1.5900786871904E-02 + 19 1.8000000000000E-01 6.2327648658168E-02 -1.9421389994648E-02 + 20 1.9000000000000E-01 7.3218308340415E-02 -2.3482395232850E-02 + 21 2.0000000000000E-01 8.5273252506636E-02 -2.8128537971474E-02 + 22 2.1000000000000E-01 9.8537149725299E-02 -3.3402932111847E-02 + 23 2.2000000000000E-01 1.1305032534601E-01 -3.9346209645917E-02 + 24 2.3000000000000E-01 1.2884824919162E-01 -4.5995627937066E-02 + 25 2.4000000000000E-01 1.4596102420559E-01 -5.3384159327851E-02 + 26 2.5000000000000E-01 1.6441288362207E-01 -6.1539578452525E-02 + 27 2.6000000000000E-01 1.8422170445049E-01 -7.0483563142115E-02 + 28 2.7000000000000E-01 2.0539854516705E-01 -8.0230825060527E-02 + 29 2.8000000000000E-01 2.2794721547990E-01 -9.0788286194397E-02 + 30 2.9000000000000E-01 2.5186388588100E-01 -1.0215431703419E-01 + 31 3.0000000000000E-01 2.7713674441562E-01 -1.1431805173012E-01 + 32 3.1000000000000E-01 3.0374570769383E-01 -1.2725879469015E-01 + 33 3.2000000000000E-01 3.3166219264028E-01 -1.4094553201726E-01 + 34 3.3000000000000E-01 3.6084895483655E-01 -1.5533655987490E-01 + 35 3.4000000000000E-01 3.9125999856193E-01 -1.7037924033839E-01 + 36 3.5000000000000E-01 4.2284056279454E-01 -1.8600989356100E-01 + 37 3.6000000000000E-01 4.5552718650548E-01 -2.0215383317774E-01 + 38 3.7000000000000E-01 4.8924785557946E-01 -2.1872554981862E-01 + 39 3.8000000000000E-01 5.2392223263775E-01 -2.3562904543471E-01 + 40 3.9000000000000E-01 5.5946196994130E-01 -2.5275831888871E-01 + 41 4.0000000000000E-01 5.9577110442784E-01 -2.6999800096087E-01 + 42 4.1000000000000E-01 6.3274653280433E-01 -2.8722413460625E-01 + 43 4.2000000000000E-01 6.7027856349201E-01 -3.0430509400699E-01 + 44 4.3000000000000E-01 7.0825154112311E-01 -3.2110263373006E-01 + 45 4.4000000000000E-01 7.4654453823189E-01 -3.3747305716063E-01 + 46 4.5000000000000E-01 7.8503210778600E-01 -3.5326849137111E-01 + 47 4.6000000000000E-01 8.2358508928167E-01 -3.6833825373666E-01 + 48 4.7000000000000E-01 8.6207146029299E-01 -3.8253029395112E-01 + 49 4.8000000000000E-01 9.0035722463604E-01 -3.9569269366181E-01 + 50 4.9000000000000E-01 9.3830732769326E-01 -4.0767520475107E-01 + 51 5.0000000000000E-01 9.7578658895445E-01 -4.1833080636958E-01 + 52 5.1000000000000E-01 1.0126606414760E+00 -4.2751726018844E-01 + 53 5.2000000000000E-01 1.0487968677457E+00 -4.3509864299751E-01 + 54 5.3000000000000E-01 1.0840653213739E+00 -4.4094683574517E-01 + 55 5.4000000000000E-01 1.1183396241103E+00 -4.4494294839501E-01 + 56 5.5000000000000E-01 1.1514978279193E+00 -4.4697866056623E-01 + 57 5.6000000000000E-01 1.1834232322180E+00 -4.4695745882341E-01 + 58 5.7000000000000E-01 1.2140051469073E+00 -4.4479575267651E-01 + 59 5.8000000000000E-01 1.2431395924779E+00 -4.4042385283029E-01 + 60 5.9000000000000E-01 1.2707299292624E+00 -4.3378679696454E-01 + 61 6.0000000000000E-01 1.2966874088059E+00 -4.2484501030924E-01 + 62 6.1000000000000E-01 1.3209316413387E+00 -4.1357479047603E-01 + 63 6.2000000000000E-01 1.3433909744367E+00 -3.9996860838767E-01 + 64 6.3000000000000E-01 1.3640027791340E+00 -3.8403521967792E-01 + 65 6.4000000000000E-01 1.3827136409918E+00 -3.6579958357827E-01 + 66 6.5000000000000E-01 1.3994794549105E+00 -3.4530258902843E-01 + 67 6.6000000000000E-01 1.4142654237775E+00 -3.2260059050257E-01 + 68 6.7000000000000E-01 1.4270459623555E+00 -2.9776475879429E-01 + 69 6.8000000000000E-01 1.4378045091142E+00 -2.7088025470740E-01 + 70 6.9000000000000E-01 1.4465332499719E+00 -2.4204523621684E-01 + 71 7.0000000000000E-01 1.4532327591292E+00 -2.1136971215420E-01 + 72 7.1000000000000E-01 1.4579115633157E+00 -1.7897425779603E-01 + 73 7.2000000000000E-01 1.4605856368297E+00 -1.4498860985540E-01 + 74 7.3000000000000E-01 1.4612778357006E+00 -1.0955016026275E-01 + 75 7.4000000000000E-01 1.4600172801377E+00 -7.2802369740434E-02 + 76 7.5000000000000E-01 1.4568386951303E+00 -3.4893123500723E-02 + 77 7.6000000000000E-01 1.4517817196239E+00 4.0269475958820E-03 + 78 7.7000000000000E-01 1.4448901951030E+00 4.3806156412207E-02 + 79 7.8000000000000E-01 1.4362114446591E+00 8.4293435103456E-02 + 80 7.9000000000000E-01 1.4257955537057E+00 1.2533997258568E-01 + 81 8.0000000000000E-01 1.4136946634194E+00 1.6680079000165E-01 + 82 8.1000000000000E-01 1.3999622877373E+00 2.0853623103770E-01 + 83 8.2000000000000E-01 1.3846526643242E+00 2.5041334505203E-01 + 84 8.3000000000000E-01 1.3678201493568E+00 2.9230714242255E-01 + 85 8.4000000000000E-01 1.3495186652421E+00 3.3410170329079E-01 + 86 8.5000000000000E-01 1.3298012095236E+00 3.7569112294668E-01 + 87 8.6000000000000E-01 1.3087194322345E+00 4.1698027943857E-01 + 88 8.7000000000000E-01 1.2863232878409E+00 4.5788541157325E-01 + 89 8.8000000000000E-01 1.2626607667077E+00 4.9833449825484E-01 + 90 8.9000000000000E-01 1.2377777097230E+00 5.3826743306201E-01 + 91 9.0000000000000E-01 1.2117177083555E+00 5.7763599103665E-01 + 92 9.1000000000000E-01 1.1845220910133E+00 6.1640358781063E-01 + 93 9.2000000000000E-01 1.1562299951464E+00 6.5454483438503E-01 + 94 9.3000000000000E-01 1.1268785230980E+00 6.9204489405024E-01 + 95 9.4000000000000E-01 1.0965029783009E+00 7.2889865104981E-01 + 96 9.5000000000000E-01 1.0651371770388E+00 7.6510970359853E-01 + 97 9.6000000000000E-01 1.0328138296826E+00 8.0068919671998E-01 + 98 9.7000000000000E-01 9.9956498407940E-01 8.3565451302663E-01 + 99 9.8000000000000E-01 9.6542252264209E-01 8.7002784198660E-01 + 100 9.9000000000000E-01 9.3041870367797E-01 9.0383465036315E-01 + 101 1.0000000000000E+00 8.9458673661607E-01 9.3710207834566E-01 + 102 1.0100000000000E+00 8.5796138006887E-01 9.6985728737814E-01 + 103 1.0200000000000E+00 8.2057955109895E-01 1.0021257868126E+00 + 104 1.0300000000000E+00 7.8248093366990E-01 1.0339297672435E+00 + 105 1.0400000000000E+00 7.4370857405021E-01 1.0652864687040E+00 + 106 1.0500000000000E+00 7.0430945091315E-01 1.0962066118140E+00 + 107 1.0600000000000E+00 6.6433500803951E-01 1.1266929194578E+00 + 108 1.0700000000000E+00 6.2384163788042E-01 1.1567387556417E+00 + 109 1.0800000000000E+00 5.8289110477564E-01 1.1863269068435E+00 + 110 1.0900000000000E+00 5.4155089733791E-01 1.2154285294316E+00 + 111 1.1000000000000E+00 4.9989450040305E-01 1.2440022846239E+00 + 112 1.1100000000000E+00 4.5800157799388E-01 1.2719936799956E+00 + 113 1.1200000000000E+00 4.1595805994147E-01 1.2993346337718E+00 + 114 1.1300000000000E+00 3.7385612613639E-01 1.3259432750744E+00 + 115 1.1400000000000E+00 3.3179408382199E-01 1.3517239899972E+00 + 116 1.1500000000000E+00 2.8987613488055E-01 1.3765677198767E+00 + 117 1.1600000000000E+00 2.4821203166977E-01 1.4003525144795E+00 + 118 1.1700000000000E+00 2.0691662162923E-01 1.4229443390750E+00 + 119 1.1800000000000E+00 1.6610928256344E-01 1.4441981305652E+00 + 120 1.1900000000000E+00 1.2591325219751E-01 1.4639590940552E+00 + 121 1.2000000000000E+00 8.6454857275386E-02 1.4820642275106E+00 + 122 1.2100000000000E+00 4.7862649088425E-02 1.4983440585495E+00 + 123 1.2200000000000E+00 1.0266453884876E-02 1.5126245739496E+00 + 124 1.2300000000000E+00 -2.6203651934293E-02 1.5247293192453E+00 + 125 1.2400000000000E+00 -6.1418430576078E-02 1.5344816428186E+00 + 126 1.2500000000000E+00 -9.5250623104683E-02 1.5417070562483E+00 + 127 1.2600000000000E+00 -1.2757612765828E-01 1.5462356803988E+00 + 128 1.2700000000000E+00 -1.5827520122349E-01 1.5479047448284E+00 + 129 1.2800000000000E+00 -1.8723366986382E-01 1.5465611066322E+00 + 130 1.2900000000000E+00 -2.1434413180044E-01 1.5420637538190E+00 + 131 1.3000000000000E+00 -2.3950713745398E-01 1.5342862577718E+00 + 132 1.3100000000000E+00 -2.6263233048618E-01 1.5231191392883E+00 + 133 1.3200000000000E+00 -2.8363953402645E-01 1.5084721131265E+00 + 134 1.3300000000000E+00 -3.0245976663900E-01 1.4902761769153E+00 + 135 1.3400000000000E+00 -3.1903617317472E-01 1.4684855117032E+00 + 136 1.3500000000000E+00 -3.3332485645399E-01 1.4430791633149E+00 + 137 1.3600000000000E+00 -3.4529559673153E-01 1.4140624760212E+00 + 138 1.3700000000000E+00 -3.5493244710069E-01 1.3814682528177E+00 + 139 1.3800000000000E+00 -3.6223419437208E-01 1.3453576197661E+00 + 140 1.3900000000000E+00 -3.6721467651105E-01 1.3058205753930E+00 + 141 1.4000000000000E+00 -3.6990294939913E-01 1.2629762099593E+00 + 142 1.4100000000000E+00 -3.7034329750797E-01 1.2169725835484E+00 + 143 1.4200000000000E+00 -3.6859508497753E-01 1.1679862562191E+00 + 144 1.4300000000000E+00 -3.6473244557915E-01 1.1162214679468E+00 + 145 1.4400000000000E+00 -3.5884381208238E-01 1.0619089706573E+00 + 146 1.4500000000000E+00 -3.5103128758999E-01 1.0053045192359E+00 + 147 1.4600000000000E+00 -3.4140986347007E-01 9.4668703300792E-01 + 148 1.4700000000000E+00 -3.3010649051906E-01 8.8635644365220E-01 + 149 1.4800000000000E+00 -3.1725901194828E-01 8.2463124985668E-01 + 150 1.4900000000000E+00 -3.0301496865087E-01 7.6184580315361E-01 + 151 1.5000000000000E+00 -2.8753028895810E-01 6.9834735323248E-01 + 152 1.5100000000000E+00 -2.7096787670350E-01 6.3449288456187E-01 + 153 1.5200000000000E+00 -2.5349611286260E-01 5.7064577931313E-01 + 154 1.5300000000000E+00 -2.3528728730319E-01 5.0717234432409E-01 + 155 1.5400000000000E+00 -2.1651597824153E-01 4.4443824211219E-01 + 156 1.5500000000000E+00 -1.9735739784541E-01 3.8280486773054E-01 + 157 1.5600000000000E+00 -1.7798572303807E-01 3.2262571451371E-01 + 158 1.5700000000000E+00 -1.5857243092754E-01 2.6424277246619E-01 + 159 1.5800000000000E+00 -1.3928465840809E-01 2.0798300318960E-01 + 160 1.5900000000000E+00 -1.2028360534946E-01 1.5415493481730E-01 + 161 1.6000000000000E+00 -1.0172300040562E-01 1.0304541942773E-01 + 162 1.6100000000000E+00 -8.3747647840742E-02 5.4916593849292E-02 + 163 1.6200000000000E+00 -6.6492072892564E-02 1.0003082663661E-02 + 164 1.6300000000000E+00 -5.0079282080133E-02 -3.1490520417598E-02 + 165 1.6400000000000E+00 -3.4619653534504E-02 -6.9391859741300E-02 + 166 1.6500000000000E+00 -2.0209970888541E-02 -1.0356268399419E-01 + 167 1.6600000000000E+00 -6.9326125422759E-03 -1.3390034608900E-01 + 168 1.6700000000000E+00 5.1450937684539E-03 -1.6033891552351E-01 + 169 1.6800000000000E+00 1.5971343200500E-02 -1.8284988674460E-01 + 170 1.6900000000000E+00 2.5510147072134E-02 -2.0144247196360E-01 + 171 1.7000000000000E+00 3.3741443644969E-02 -2.1616347197014E-01 + 172 1.7100000000000E+00 4.0661025180037E-02 -2.2709672371639E-01 + 173 1.7200000000000E+00 4.6280282345407E-02 -2.3436212872176E-01 + 174 1.7300000000000E+00 5.0625769366793E-02 -2.3811427161246E-01 + 175 1.7400000000000E+00 5.3738595594019E-02 -2.3854064329135E-01 + 176 1.7500000000000E+00 5.5673651377155E-02 -2.3585948826906E-01 + 177 1.7600000000000E+00 5.6498678268280E-02 -2.3031730049017E-01 + 178 1.7700000000000E+00 5.6293195574249E-02 -2.2218599652882E-01 + 179 1.7800000000000E+00 5.5147297143536E-02 -2.1175979921637E-01 + 180 1.7900000000000E+00 5.3160333953361E-02 -1.9935186855067E-01 + 181 1.8000000000000E+00 5.0439499600931E-02 -1.8529072027811E-01 + 182 1.8100000000000E+00 4.7098336948350E-02 -1.6991647482505E-01 + 183 1.8200000000000E+00 4.3255186881937E-02 -1.5357697754005E-01 + 184 1.8300000000000E+00 3.9031574875922E-02 -1.3662384938844E-01 + 185 1.8400000000000E+00 3.4550617260957E-02 -1.1940828713632E-01 + 186 1.8500000000000E+00 2.9935070408265E-02 -1.0227613402298E-01 + 187 1.8600000000000E+00 2.5303637614343E-02 -8.5561920316439E-02 + 188 1.8700000000000E+00 2.0770306591763E-02 -6.9586075877414E-02 + 189 1.8800000000000E+00 1.6449762334267E-02 -5.4656545024692E-02 + 190 1.8900000000000E+00 1.2449531002761E-02 -4.1059344616364E-02 + 191 1.9000000000000E+00 8.8686933437633E-03 -2.9055478478775E-02 + 192 1.9100000000000E+00 5.7967295264727E-03 -1.8878152158149E-02 + 193 1.9200000000000E+00 3.3137135277579E-03 -1.0734117043229E-02 + 194 1.9300000000000E+00 1.4781230253499E-03 -4.7654269484593E-03 + 195 1.9400000000000E+00 3.7424531802422E-04 -1.2013010593677E-03 + 196 1.9500000000000E+00 -3.6454342297712E-06 1.1643231976233E-05 + 197 1.9600000000000E+00 -6.6837132764144E-06 2.1330713101699E-05 + 198 1.9700 0. -0. + 199 1.9800 -0. 0. + 200 1.9900 -0. 0. + 201 2.0000 0. 0. + 202 2.0100 0. 0. + 203 2.0200 0. 0. + 204 2.0300 0. 0. + 205 2.0400 0. 0. + 206 2.0500 0. 0. + 207 2.0600 0. 0. + 208 2.0700 0. 0. + 209 2.0800 0. 0. + 210 2.0900 0. 0. + 211 2.1000 0. 0. + 212 2.1100 0. 0. + 213 2.1200 0. 0. + 214 2.1300 0. 0. + 215 2.1400 0. 0. + 216 2.1500 0. 0. + 217 2.1600 0. 0. + 218 2.1700 0. 0. + 219 2.1800 0. 0. + 220 2.1900 0. 0. + 221 2.2000 0. 0. + 222 2.2100 0. 0. + 223 2.2200 0. 0. + 224 2.2300 0. 0. + 225 2.2400 0. 0. + 226 2.2500 0. 0. + 227 2.2600 0. 0. + 228 2.2700 0. 0. + 229 2.2800 0. 0. + 230 2.2900 0. 0. + 231 2.3000 0. 0. + 232 2.3100 0. 0. + 233 2.3200 0. 0. + 234 2.3300 0. 0. + 235 2.3400 0. 0. + 236 2.3500 0. 0. + 237 2.3600 0. 0. + 238 2.3700 0. 0. + 239 2.3800 0. 0. + 240 2.3900 0. 0. + 241 2.4000 0. 0. + 242 2.4100 0. 0. + 243 2.4200 0. 0. + 244 2.4300 0. 0. + 245 2.4400 0. 0. + 246 2.4500 0. 0. + 247 2.4600 0. 0. + 248 2.4700 0. 0. + 249 2.4800 0. 0. + 250 2.4900 0. 0. + 251 2.5000 0. 0. + 252 2.5100 0. 0. + 253 2.5200 0. 0. + 254 2.5300 0. 0. + 255 2.5400 0. 0. + 256 2.5500 0. 0. + 257 2.5600 0. 0. + 258 2.5700 0. 0. + 259 2.5800 0. 0. + 260 2.5900 0. 0. + 261 2.6000 0. 0. + 262 2.6100 0. 0. + 263 2.6200 0. 0. + 264 2.6300 0. 0. + 265 2.6400 0. 0. + 266 2.6500 0. 0. + 267 2.6600 0. 0. + 268 2.6700 0. 0. + 269 2.6800 0. 0. + 270 2.6900 0. 0. + 271 2.7000 0. 0. + 272 2.7100 0. 0. + 273 2.7200 0. 0. + 274 2.7300 0. 0. + 275 2.7400 0. 0. + 276 2.7500 0. 0. + 277 2.7600 0. 0. + 278 2.7700 0. 0. + 279 2.7800 0. 0. + 280 2.7900 0. 0. + 281 2.8000 0. 0. + 282 2.8100 0. 0. + 283 2.8200 0. 0. + 284 2.8300 0. 0. + 285 2.8400 0. 0. + 286 2.8500 0. 0. + 287 2.8600 0. 0. + 288 2.8700 0. 0. + 289 2.8800 0. 0. + 290 2.8900 0. 0. + 291 2.9000 0. 0. + 292 2.9100 0. 0. + 293 2.9200 0. 0. + 294 2.9300 0. 0. + 295 2.9400 0. 0. + 296 2.9500 0. 0. + 297 2.9600 0. 0. + 298 2.9700 0. 0. + 299 2.9800 0. 0. + 300 2.9900 0. 0. + 301 3.0000 0. 0. + 302 3.0100 0. 0. + 303 3.0200 0. 0. + 304 3.0300 0. 0. + 305 3.0400 0. 0. + 306 3.0500 0. 0. + 307 3.0600 0. 0. + 308 3.0700 0. 0. + 309 3.0800 0. 0. + 310 3.0900 0. 0. + 311 3.1000 0. 0. + 312 3.1100 0. 0. + 313 3.1200 0. 0. + 314 3.1300 0. 0. + 315 3.1400 0. 0. + 316 3.1500 0. 0. + 317 3.1600 0. 0. + 318 3.1700 0. 0. + 319 3.1800 0. 0. + 320 3.1900 0. 0. + 321 3.2000 0. 0. + 322 3.2100 0. 0. + 323 3.2200 0. 0. + 324 3.2300 0. 0. + 325 3.2400 0. 0. + 326 3.2500 0. 0. + 327 3.2600 0. 0. + 328 3.2700 0. 0. + 329 3.2800 0. 0. + 330 3.2900 0. 0. + 331 3.3000 0. 0. + 332 3.3100 0. 0. + 333 3.3200 0. 0. + 334 3.3300 0. 0. + 335 3.3400 0. 0. + 336 3.3500 0. 0. + 337 3.3600 0. 0. + 338 3.3700 0. 0. + 339 3.3800 0. 0. + 340 3.3900 0. 0. + 341 3.4000 0. 0. + 342 3.4100 0. 0. + 343 3.4200 0. 0. + 344 3.4300 0. 0. + 345 3.4400 0. 0. + 346 3.4500 0. 0. + 347 3.4600 0. 0. + 348 3.4700 0. 0. + 349 3.4800 0. 0. + 350 3.4900 0. 0. + 351 3.5000 0. 0. + 352 3.5100 0. 0. + 353 3.5200 0. 0. + 354 3.5300 0. 0. + 355 3.5400 0. 0. + 356 3.5500 0. 0. + 357 3.5600 0. 0. + 358 3.5700 0. 0. + 359 3.5800 0. 0. + 360 3.5900 0. 0. + 361 3.6000 0. 0. + 362 3.6100 0. 0. + 363 3.6200 0. 0. + 364 3.6300 0. 0. + 365 3.6400 0. 0. + 366 3.6500 0. 0. + 367 3.6600 0. 0. + 368 3.6700 0. 0. + 369 3.6800 0. 0. + 370 3.6900 0. 0. + 371 3.7000 0. 0. + 372 3.7100 0. 0. + 373 3.7200 0. 0. + 374 3.7300 0. 0. + 375 3.7400 0. 0. + 376 3.7500 0. 0. + 377 3.7600 0. 0. + 378 3.7700 0. 0. + 379 3.7800 0. 0. + 380 3.7900 0. 0. + 381 3.8000 0. 0. + 382 3.8100 0. 0. + 383 3.8200 0. 0. + 384 3.8300 0. 0. + 385 3.8400 0. 0. + 386 3.8500 0. 0. + 387 3.8600 0. 0. + 388 3.8700 0. 0. + 389 3.8800 0. 0. + 390 3.8900 0. 0. + 391 3.9000 0. 0. + 392 3.9100 0. 0. + 393 3.9200 0. 0. + 394 3.9300 0. 0. + 395 3.9400 0. 0. + 396 3.9500 0. 0. + 397 3.9600 0. 0. + 398 3.9700 0. 0. + 399 3.9800 0. 0. + 400 3.9900 0. 0. + 401 4.0000 0. 0. + 402 4.0100 0. 0. + 403 4.0200 0. 0. + 404 4.0300 0. 0. + 405 4.0400 0. 0. + 406 4.0500 0. 0. + 407 4.0600 0. 0. + 408 4.0700 0. 0. + 409 4.0800 0. 0. + 410 4.0900 0. 0. + 411 4.1000 0. 0. + 412 4.1100 0. 0. + 413 4.1200 0. 0. + 414 4.1300 0. 0. + 415 4.1400 0. 0. + 416 4.1500 0. 0. + 417 4.1600 0. 0. + 418 4.1700 0. 0. + 419 4.1800 0. 0. + 420 4.1900 0. 0. + 421 4.2000 0. 0. + 422 4.2100 0. 0. + 423 4.2200 0. 0. + 424 4.2300 0. 0. + 425 4.2400 0. 0. + 426 4.2500 0. 0. + 427 4.2600 0. 0. + 428 4.2700 0. 0. + 429 4.2800 0. 0. + 430 4.2900 0. 0. + 431 4.3000 0. 0. + 432 4.3100 0. 0. + 433 4.3200 0. 0. + 434 4.3300 0. 0. + 435 4.3400 0. 0. + 436 4.3500 0. 0. + 437 4.3600 0. 0. + 438 4.3700 0. 0. + 439 4.3800 0. 0. + 440 4.3900 0. 0. + 441 4.4000 0. 0. + 442 4.4100 0. 0. + 443 4.4200 0. 0. + 444 4.4300 0. 0. + 445 4.4400 0. 0. + 446 4.4500 0. 0. + 447 4.4600 0. 0. + 448 4.4700 0. 0. + 449 4.4800 0. 0. + 450 4.4900 0. 0. + 451 4.5000 0. 0. + 452 4.5100 0. 0. + 453 4.5200 0. 0. + 454 4.5300 0. 0. + 455 4.5400 0. 0. + 456 4.5500 0. 0. + 457 4.5600 0. 0. + 458 4.5700 0. 0. + 459 4.5800 0. 0. + 460 4.5900 0. 0. + 461 4.6000 0. 0. + 462 4.6100 0. 0. + 463 4.6200 0. 0. + 464 4.6300 0. 0. + 465 4.6400 0. 0. + 466 4.6500 0. 0. + 467 4.6600 0. 0. + 468 4.6700 0. 0. + 469 4.6800 0. 0. + 470 4.6900 0. 0. + 471 4.7000 0. 0. + 472 4.7100 0. 0. + 473 4.7200 0. 0. + 474 4.7300 0. 0. + 475 4.7400 0. 0. + 476 4.7500 0. 0. + 477 4.7600 0. 0. + 478 4.7700 0. 0. + 479 4.7800 0. 0. + 480 4.7900 0. 0. + 481 4.8000 0. 0. + 482 4.8100 0. 0. + 483 4.8200 0. 0. + 484 4.8300 0. 0. + 485 4.8400 0. 0. + 486 4.8500 0. 0. + 487 4.8600 0. 0. + 488 4.8700 0. 0. + 489 4.8800 0. 0. + 490 4.8900 0. 0. + 491 4.9000 0. 0. + 492 4.9100 0. 0. + 493 4.9200 0. 0. + 494 4.9300 0. 0. + 495 4.9400 0. 0. + 496 4.9500 0. 0. + 497 4.9600 0. 0. + 498 4.9700 0. 0. + 499 4.9800 0. 0. + 500 4.9900 0. 0. + 501 5.0000 0. 0. + 502 5.0100 0. 0. + 503 5.0200 0. 0. + 504 5.0300 0. 0. + 505 5.0400 0. 0. + 506 5.0500 0. 0. + 507 5.0600 0. 0. + 508 5.0700 0. 0. + 509 5.0800 0. 0. + 510 5.0900 0. 0. + 511 5.1000 0. 0. + 512 5.1100 0. 0. + 513 5.1200 0. 0. + 514 5.1300 0. 0. + 515 5.1400 0. 0. + 516 5.1500 0. 0. + 517 5.1600 0. 0. + 518 5.1700 0. 0. + 519 5.1800 0. 0. + 520 5.1900 0. 0. + 521 5.2000 0. 0. + 522 5.2100 0. 0. + 523 5.2200 0. 0. + 524 5.2300 0. 0. + 525 5.2400 0. 0. + 526 5.2500 0. 0. + 527 5.2600 0. 0. + 528 5.2700 0. 0. + 529 5.2800 0. 0. + 530 5.2900 0. 0. + 531 5.3000 0. 0. + 532 5.3100 0. 0. + 533 5.3200 0. 0. + 534 5.3300 0. 0. + 535 5.3400 0. 0. + 536 5.3500 0. 0. + 537 5.3600 0. 0. + 538 5.3700 0. 0. + 539 5.3800 0. 0. + 540 5.3900 0. 0. + 541 5.4000 0. 0. + 542 5.4100 0. 0. + 543 5.4200 0. 0. + 544 5.4300 0. 0. + 545 5.4400 0. 0. + 546 5.4500 0. 0. + 547 5.4600 0. 0. + 548 5.4700 0. 0. + 549 5.4800 0. 0. + 550 5.4900 0. 0. + 551 5.5000 0. 0. + 552 5.5100 0. 0. + 553 5.5200 0. 0. + 554 5.5300 0. 0. + 555 5.5400 0. 0. + 556 5.5500 0. 0. + 557 5.5600 0. 0. + 558 5.5700 0. 0. + 559 5.5800 0. 0. + 560 5.5900 0. 0. + 561 5.6000 0. 0. + 562 5.6100 0. 0. + 563 5.6200 0. 0. + 564 5.6300 0. 0. + 565 5.6400 0. 0. + 566 5.6500 0. 0. + 567 5.6600 0. 0. + 568 5.6700 0. 0. + 569 5.6800 0. 0. + 570 5.6900 0. 0. + 571 5.7000 0. 0. + 572 5.7100 0. 0. + 573 5.7200 0. 0. + 574 5.7300 0. 0. + 575 5.7400 0. 0. + 576 5.7500 0. 0. + 577 5.7600 0. 0. + 578 5.7700 0. 0. + 579 5.7800 0. 0. + 580 5.7900 0. 0. + 581 5.8000 0. 0. + 582 5.8100 0. 0. + 583 5.8200 0. 0. + 584 5.8300 0. 0. + 585 5.8400 0. 0. + 586 5.8500 0. 0. + 587 5.8600 0. 0. + 588 5.8700 0. 0. + 589 5.8800 0. 0. + 590 5.8900 0. 0. + 591 5.9000 0. 0. + 592 5.9100 0. 0. + 593 5.9200 0. 0. + 594 5.9300 0. 0. + 595 5.9400 0. 0. + 596 5.9500 0. 0. + 597 5.9600 0. 0. + 598 5.9700 0. 0. + 599 5.9800 0. 0. + 600 5.9900 0. 0. + 4 + 1 0.0000000000000E+00 -2.7392696720782E+00 + 2 1.0000000000000E-02 -2.7392215082763E+00 + 3 2.0000000000000E-02 -2.7390768516102E+00 + 4 3.0000000000000E-02 -2.7388358333454E+00 + 5 4.0000000000000E-02 -2.7384985677445E+00 + 6 5.0000000000000E-02 -2.7380652140687E+00 + 7 6.0000000000000E-02 -2.7375359760041E+00 + 8 7.0000000000000E-02 -2.7369111008800E+00 + 9 8.0000000000000E-02 -2.7361908787147E+00 + 10 9.0000000000000E-02 -2.7353756411130E+00 + 11 1.0000000000000E-01 -2.7344657600146E+00 + 12 1.1000000000000E-01 -2.7334616463048E+00 + 13 1.2000000000000E-01 -2.7323637483000E+00 + 14 1.3000000000000E-01 -2.7311725501189E+00 + 15 1.4000000000000E-01 -2.7298885699537E+00 + 16 1.5000000000000E-01 -2.7285123582420E+00 + 17 1.6000000000000E-01 -2.7270444957643E+00 + 18 1.7000000000000E-01 -2.7254855916790E+00 + 19 1.8000000000000E-01 -2.7238362814954E+00 + 20 1.9000000000000E-01 -2.7220972250111E+00 + 21 2.0000000000000E-01 -2.7202691042068E+00 + 22 2.1000000000000E-01 -2.7183526211396E+00 + 23 2.2000000000000E-01 -2.7163484958079E+00 + 24 2.3000000000000E-01 -2.7142574640259E+00 + 25 2.4000000000000E-01 -2.7120802753135E+00 + 26 2.5000000000000E-01 -2.7098176907857E+00 + 27 2.6000000000000E-01 -2.7074704810876E+00 + 28 2.7000000000000E-01 -2.7050394243528E+00 + 29 2.8000000000000E-01 -2.7025253041926E+00 + 30 2.9000000000000E-01 -2.6999289077407E+00 + 31 3.0000000000000E-01 -2.6972510237380E+00 + 32 3.1000000000000E-01 -2.6944924406723E+00 + 33 3.2000000000000E-01 -2.6916539449686E+00 + 34 3.3000000000000E-01 -2.6887363192333E+00 + 35 3.4000000000000E-01 -2.6857403405683E+00 + 36 3.5000000000000E-01 -2.6826667789299E+00 + 37 3.6000000000000E-01 -2.6795163955609E+00 + 38 3.7000000000000E-01 -2.6762899414732E+00 + 39 3.8000000000000E-01 -2.6729881560004E+00 + 40 3.9000000000000E-01 -2.6696117654181E+00 + 41 4.0000000000000E-01 -2.6661614816019E+00 + 42 4.1000000000000E-01 -2.6626380007851E+00 + 43 4.2000000000000E-01 -2.6590420023580E+00 + 44 4.3000000000000E-01 -2.6553741477316E+00 + 45 4.4000000000000E-01 -2.6516350792775E+00 + 46 4.5000000000000E-01 -2.6478254193328E+00 + 47 4.6000000000000E-01 -2.6439457692683E+00 + 48 4.7000000000000E-01 -2.6399967086339E+00 + 49 4.8000000000000E-01 -2.6359787943761E+00 + 50 4.9000000000000E-01 -2.6318925601269E+00 + 51 5.0000000000000E-01 -2.6277385155786E+00 + 52 5.1000000000000E-01 -2.6235171459265E+00 + 53 5.2000000000000E-01 -2.6192289114155E+00 + 54 5.3000000000000E-01 -2.6148742469544E+00 + 55 5.4000000000000E-01 -2.6104535618319E+00 + 56 5.5000000000000E-01 -2.6059672395302E+00 + 57 5.6000000000000E-01 -2.6014156376233E+00 + 58 5.7000000000000E-01 -2.5967990877900E+00 + 59 5.8000000000000E-01 -2.5921178959213E+00 + 60 5.9000000000000E-01 -2.5873723423418E+00 + 61 6.0000000000000E-01 -2.5825626821384E+00 + 62 6.1000000000000E-01 -2.5776891455980E+00 + 63 6.2000000000000E-01 -2.5727519387619E+00 + 64 6.3000000000000E-01 -2.5677512440973E+00 + 65 6.4000000000000E-01 -2.5626872212827E+00 + 66 6.5000000000000E-01 -2.5575600081027E+00 + 67 6.6000000000000E-01 -2.5523697214700E+00 + 68 6.7000000000000E-01 -2.5471164585525E+00 + 69 6.8000000000000E-01 -2.5418002980204E+00 + 70 6.9000000000000E-01 -2.5364213013892E+00 + 71 7.0000000000000E-01 -2.5309795144799E+00 + 72 7.1000000000000E-01 -2.5254749689846E+00 + 73 7.2000000000000E-01 -2.5199076841129E+00 + 74 7.3000000000000E-01 -2.5142776683317E+00 + 75 7.4000000000000E-01 -2.5085849212046E+00 + 76 7.5000000000000E-01 -2.5028294352977E+00 + 77 7.6000000000000E-01 -2.4970111981380E+00 + 78 7.7000000000000E-01 -2.4911301942510E+00 + 79 7.8000000000000E-01 -2.4851864072580E+00 + 80 7.9000000000000E-01 -2.4791798219786E+00 + 81 8.0000000000000E-01 -2.4731104265866E+00 + 82 8.1000000000000E-01 -2.4669782147954E+00 + 83 8.2000000000000E-01 -2.4607831880195E+00 + 84 8.3000000000000E-01 -2.4545253575707E+00 + 85 8.4000000000000E-01 -2.4482047467971E+00 + 86 8.5000000000000E-01 -2.4418213932385E+00 + 87 8.6000000000000E-01 -2.4353753507197E+00 + 88 8.7000000000000E-01 -2.4288666914030E+00 + 89 8.8000000000000E-01 -2.4222955077720E+00 + 90 8.9000000000000E-01 -2.4156619145433E+00 + 91 9.0000000000000E-01 -2.4089660505312E+00 + 92 9.1000000000000E-01 -2.4022080803967E+00 + 93 9.2000000000000E-01 -2.3953881962075E+00 + 94 9.3000000000000E-01 -2.3885066191329E+00 + 95 9.4000000000000E-01 -2.3815636007013E+00 + 96 9.5000000000000E-01 -2.3745594241945E+00 + 97 9.6000000000000E-01 -2.3674944057656E+00 + 98 9.7000000000000E-01 -2.3603688954939E+00 + 99 9.8000000000000E-01 -2.3531832782298E+00 + 100 9.9000000000000E-01 -2.3459379743736E+00 + 101 1.0000000000000E+00 -2.3386334404307E+00 + 102 1.0100000000000E+00 -2.3312701694836E+00 + 103 1.0200000000000E+00 -2.3238486914660E+00 + 104 1.0300000000000E+00 -2.3163695733160E+00 + 105 1.0400000000000E+00 -2.3088334189652E+00 + 106 1.0500000000000E+00 -2.3012408692183E+00 + 107 1.0600000000000E+00 -2.2935926014450E+00 + 108 1.0700000000000E+00 -2.2858893291832E+00 + 109 1.0800000000000E+00 -2.2781318015886E+00 + 110 1.0900000000000E+00 -2.2703208027864E+00 + 111 1.1000000000000E+00 -2.2624571510801E+00 + 112 1.1100000000000E+00 -2.2545416981060E+00 + 113 1.1200000000000E+00 -2.2465753278420E+00 + 114 1.1300000000000E+00 -2.2385589555852E+00 + 115 1.1400000000000E+00 -2.2304935268293E+00 + 116 1.1500000000000E+00 -2.2223800160795E+00 + 117 1.1600000000000E+00 -2.2142194256645E+00 + 118 1.1700000000000E+00 -2.2060127844444E+00 + 119 1.1800000000000E+00 -2.1977611465812E+00 + 120 1.1900000000000E+00 -2.1894655902116E+00 + 121 1.2000000000000E+00 -2.1811272162064E+00 + 122 1.2100000000000E+00 -2.1727471468867E+00 + 123 1.2200000000000E+00 -2.1643265247828E+00 + 124 1.2300000000000E+00 -2.1558665114616E+00 + 125 1.2400000000000E+00 -2.1473682863420E+00 + 126 1.2500000000000E+00 -2.1388330456416E+00 + 127 1.2600000000000E+00 -2.1302620013227E+00 + 128 1.2700000000000E+00 -2.1216563801696E+00 + 129 1.2800000000000E+00 -2.1130174229145E+00 + 130 1.2900000000000E+00 -2.1043463834652E+00 + 131 1.3000000000000E+00 -2.0956445282327E+00 + 132 1.3100000000000E+00 -2.0869131355504E+00 + 133 1.3200000000000E+00 -2.0781534951886E+00 + 134 1.3300000000000E+00 -2.0693669079889E+00 + 135 1.3400000000000E+00 -2.0605546855949E+00 + 136 1.3500000000000E+00 -2.0517181502593E+00 + 137 1.3600000000000E+00 -2.0428586348117E+00 + 138 1.3700000000000E+00 -2.0339774826429E+00 + 139 1.3800000000000E+00 -2.0250760478601E+00 + 140 1.3900000000000E+00 -2.0161556954684E+00 + 141 1.4000000000000E+00 -2.0072178016613E+00 + 142 1.4100000000000E+00 -1.9982637541849E+00 + 143 1.4200000000000E+00 -1.9892949527564E+00 + 144 1.4300000000000E+00 -1.9803128095323E+00 + 145 1.4400000000000E+00 -1.9713187496517E+00 + 146 1.4500000000000E+00 -1.9623142117814E+00 + 147 1.4600000000000E+00 -1.9533006487064E+00 + 148 1.4700000000000E+00 -1.9442795279448E+00 + 149 1.4800000000000E+00 -1.9352523323372E+00 + 150 1.4900000000000E+00 -1.9262205606730E+00 + 151 1.5000000000000E+00 -1.9171857282677E+00 + 152 1.5100000000000E+00 -1.9081493675410E+00 + 153 1.5200000000000E+00 -1.8991130285386E+00 + 154 1.5300000000000E+00 -1.8900782794434E+00 + 155 1.5400000000000E+00 -1.8810467070023E+00 + 156 1.5500000000000E+00 -1.8720199169182E+00 + 157 1.5600000000000E+00 -1.8629995341791E+00 + 158 1.5700000000000E+00 -1.8539872032912E+00 + 159 1.5800000000000E+00 -1.8449845884704E+00 + 160 1.5900000000000E+00 -1.8359933737254E+00 + 161 1.6000000000000E+00 -1.8270152628724E+00 + 162 1.6100000000000E+00 -1.8180519794425E+00 + 163 1.6200000000000E+00 -1.8091052665206E+00 + 164 1.6300000000000E+00 -1.8001768864746E+00 + 165 1.6400000000000E+00 -1.7912686205786E+00 + 166 1.6500000000000E+00 -1.7823822685659E+00 + 167 1.6600000000000E+00 -1.7735196480544E+00 + 168 1.6700000000000E+00 -1.7646825938868E+00 + 169 1.6800000000000E+00 -1.7558729573566E+00 + 170 1.6900000000000E+00 -1.7470926053490E+00 + 171 1.7000000000000E+00 -1.7383434193649E+00 + 172 1.7100000000000E+00 -1.7296272944353E+00 + 173 1.7200000000000E+00 -1.7209461379579E+00 + 174 1.7300000000000E+00 -1.7123018684072E+00 + 175 1.7400000000000E+00 -1.7036964139401E+00 + 176 1.7500000000000E+00 -1.6951317109239E+00 + 177 1.7600000000000E+00 -1.6866097023351E+00 + 178 1.7700000000000E+00 -1.6781323360738E+00 + 179 1.7800000000000E+00 -1.6697015631729E+00 + 180 1.7900000000000E+00 -1.6613193359162E+00 + 181 1.8000000000000E+00 -1.6529876058918E+00 + 182 1.8100000000000E+00 -1.6447083218923E+00 + 183 1.8200000000000E+00 -1.6364834271738E+00 + 184 1.8300000000000E+00 -1.6283148603816E+00 + 185 1.8400000000000E+00 -1.6202045298086E+00 + 186 1.8500000000000E+00 -1.6121542447919E+00 + 187 1.8600000000000E+00 -1.6041656615430E+00 + 188 1.8700000000000E+00 -1.5962402808528E+00 + 189 1.8800000000000E+00 -1.5883794485976E+00 + 190 1.8900000000000E+00 -1.5805843494204E+00 + 191 1.9000000000000E+00 -1.5728560058728E+00 + 192 1.9100000000000E+00 -1.5651953391874E+00 + 193 1.9200000000000E+00 -1.5576031405110E+00 + 194 1.9300000000000E+00 -1.5500783944914E+00 + 195 1.9400000000000E+00 -1.5426169004064E+00 + 196 1.9500000000000E+00 -1.5352137799514E+00 + 197 1.9600000000000E+00 -1.5278672652558E+00 + 198 1.9700000000000E+00 -1.5205758106563E+00 + 199 1.9800000000000E+00 -1.5133380662266E+00 + 200 1.9900000000000E+00 -1.5061540435633E+00 + 201 2.0000000000000E+00 -1.4990236677885E+00 + 202 2.0100000000000E+00 -1.4919461982952E+00 + 203 2.0200000000000E+00 -1.4849213354008E+00 + 204 2.0300000000000E+00 -1.4779486183207E+00 + 205 2.0400000000000E+00 -1.4710275932847E+00 + 206 2.0500000000000E+00 -1.4641578020526E+00 + 207 2.0600000000000E+00 -1.4573387805689E+00 + 208 2.0700000000000E+00 -1.4505700646711E+00 + 209 2.0800000000000E+00 -1.4438511924657E+00 + 210 2.0900000000000E+00 -1.4371817067600E+00 + 211 2.1000000000000E+00 -1.4305611570724E+00 + 212 2.1100000000000E+00 -1.4239891012947E+00 + 213 2.1200000000000E+00 -1.4174651070373E+00 + 214 2.1300000000000E+00 -1.4109887526934E+00 + 215 2.1400000000000E+00 -1.4045596282553E+00 + 216 2.1500000000000E+00 -1.3981773359026E+00 + 217 2.1600000000000E+00 -1.3918414903981E+00 + 218 2.1700000000000E+00 -1.3855517193118E+00 + 219 2.1800000000000E+00 -1.3793076630944E+00 + 220 2.1900000000000E+00 -1.3731089750205E+00 + 221 2.2000000000000E+00 -1.3669553210221E+00 + 222 2.2100000000000E+00 -1.3608463794260E+00 + 223 2.2200000000000E+00 -1.3547818406103E+00 + 224 2.2300000000000E+00 -1.3487614065950E+00 + 225 2.2400000000000E+00 -1.3427847905756E+00 + 226 2.2500000000000E+00 -1.3368517164110E+00 + 227 2.2600000000000E+00 -1.3309619180764E+00 + 228 2.2700000000000E+00 -1.3251151390869E+00 + 229 2.2800000000000E+00 -1.3193111318998E+00 + 230 2.2900000000000E+00 -1.3135496573012E+00 + 231 2.3000000000000E+00 -1.3078304837842E+00 + 232 2.3100000000000E+00 -1.3021533869206E+00 + 233 2.3200000000000E+00 -1.2965181487319E+00 + 234 2.3300000000000E+00 -1.2909245570619E+00 + 235 2.3400000000000E+00 -1.2853724049561E+00 + 236 2.3500000000000E+00 -1.2798614900470E+00 + 237 2.3600000000000E+00 -1.2743916139510E+00 + 238 2.3700000000000E+00 -1.2689625816765E+00 + 239 2.3800000000000E+00 -1.2635742010459E+00 + 240 2.3900000000000E+00 -1.2582262821321E+00 + 241 2.4000000000000E+00 -1.2529186367120E+00 + 242 2.4100000000000E+00 -1.2476510777363E+00 + 243 2.4200000000000E+00 -1.2424234188178E+00 + 244 2.4300000000000E+00 -1.2372354737392E+00 + 245 2.4400000000000E+00 -1.2320870559789E+00 + 246 2.4500000000000E+00 -1.2269779782581E+00 + 247 2.4600000000000E+00 -1.2219080521082E+00 + 248 2.4700000000000E+00 -1.2168770874593E+00 + 249 2.4800000000000E+00 -1.2118848922500E+00 + 250 2.4900000000000E+00 -1.2069312720584E+00 + 251 2.5000000000000E+00 -1.2020160297568E+00 + 252 2.5100000000000E+00 -1.1971389651873E+00 + 253 2.5200000000000E+00 -1.1922998748602E+00 + 254 2.5300000000000E+00 -1.1874985516761E+00 + 255 2.5400000000000E+00 -1.1827347846701E+00 + 256 2.5500000000000E+00 -1.1780083587793E+00 + 257 2.5600000000000E+00 -1.1733190546339E+00 + 258 2.5700000000000E+00 -1.1686666483712E+00 + 259 2.5800000000000E+00 -1.1640509114734E+00 + 260 2.5900000000000E+00 -1.1594716106279E+00 + 261 2.6000000000000E+00 -1.1549285076122E+00 + 262 2.6100000000000E+00 -1.1504213592006E+00 + 263 2.6200000000000E+00 -1.1459499170948E+00 + 264 2.6300000000000E+00 -1.1415139278775E+00 + 265 2.6400000000000E+00 -1.1371131329881E+00 + 266 2.6500000000000E+00 -1.1327472687211E+00 + 267 2.6600000000000E+00 -1.1284160662466E+00 + 268 2.6700000000000E+00 -1.1241192516519E+00 + 269 2.6800000000000E+00 -1.1198565460052E+00 + 270 2.6900000000000E+00 -1.1156276654393E+00 + 271 2.7000000000000E+00 -1.1114323212554E+00 + 272 2.7100000000000E+00 -1.1072702200469E+00 + 273 2.7200000000000E+00 -1.1031410638414E+00 + 274 2.7300000000000E+00 -1.0990445502613E+00 + 275 2.7400000000000E+00 -1.0949803727018E+00 + 276 2.7500000000000E+00 -1.0909482205245E+00 + 277 2.7600000000000E+00 -1.0869477792676E+00 + 278 2.7700000000000E+00 -1.0829787308702E+00 + 279 2.7800000000000E+00 -1.0790407539110E+00 + 280 2.7900000000000E+00 -1.0751335238584E+00 + 281 2.8000000000000E+00 -1.0712567133333E+00 + 282 2.8100000000000E+00 -1.0674099923826E+00 + 283 2.8200000000000E+00 -1.0635930287616E+00 + 284 2.8300000000000E+00 -1.0598054882244E+00 + 285 2.8400000000000E+00 -1.0560470348224E+00 + 286 2.8500000000000E+00 -1.0523173312087E+00 + 287 2.8600000000000E+00 -1.0486160389468E+00 + 288 2.8700000000000E+00 -1.0449428188234E+00 + 289 2.8800000000000E+00 -1.0412973311637E+00 + 290 2.8900000000000E+00 -1.0376792361481E+00 + 291 2.9000000000000E+00 -1.0340881941293E+00 + 292 2.9100000000000E+00 -1.0305238659480E+00 + 293 2.9200000000000E+00 -1.0269859132470E+00 + 294 2.9300000000000E+00 -1.0234739987826E+00 + 295 2.9400000000000E+00 -1.0199877867311E+00 + 296 2.9500000000000E+00 -1.0165269429903E+00 + 297 2.9600000000000E+00 -1.0130911354756E+00 + 298 2.9700000000000E+00 -1.0096800344086E+00 + 299 2.9800000000000E+00 -1.0062933125969E+00 + 300 2.9900000000000E+00 -1.0029306457071E+00 + 301 3.0000000000000E+00 -9.9959171252634E-01 + 302 3.0100000000000E+00 -9.9627619521478E-01 + 303 3.0200000000000E+00 -9.9298377954643E-01 + 304 3.0300000000000E+00 -9.8971415513869E-01 + 305 3.0400000000000E+00 -9.8646701566985E-01 + 306 3.0500000000000E+00 -9.8324205908380E-01 + 307 3.0600000000000E+00 -9.8003898778169E-01 + 308 3.0700000000000E+00 -9.7685750880018E-01 + 309 3.0800000000000E+00 -9.7369733397583E-01 + 310 3.0900000000000E+00 -9.7055818009581E-01 + 311 3.1000000000000E+00 -9.6743976903398E-01 + 312 3.1100000000000E+00 -9.6434182787269E-01 + 313 3.1200000000000E+00 -9.6126408901037E-01 + 314 3.1300000000000E+00 -9.5820629025478E-01 + 315 3.1400000000000E+00 -9.5516817490141E-01 + 316 3.1500000000000E+00 -9.5214949179765E-01 + 317 3.1600000000000E+00 -9.4914999539334E-01 + 318 3.1700000000000E+00 -9.4616944577760E-01 + 319 3.1800000000000E+00 -9.4320760869717E-01 + 320 3.1900000000000E+00 -9.4026425556509E-01 + 321 3.2000000000000E+00 -9.3733916347478E-01 + 322 3.2100000000000E+00 -9.3443211517651E-01 + 323 3.2200000000000E+00 -9.3154289900027E-01 + 324 3.2300000000000E+00 -9.2867130883439E-01 + 325 3.2400000000000E+00 -9.2581714414478E-01 + 326 3.2500000000000E+00 -9.2298020988018E-01 + 327 3.2600000000000E+00 -9.2016031633082E-01 + 328 3.2700000000000E+00 -9.1735727907065E-01 + 329 3.2800000000000E+00 -9.1457091889968E-01 + 330 3.2900000000000E+00 -9.1180106172571E-01 + 331 3.3000000000000E+00 -9.0904753844164E-01 + 332 3.3100000000000E+00 -9.0631018481175E-01 + 333 3.3200000000000E+00 -9.0358884134703E-01 + 334 3.3300000000000E+00 -9.0088335317121E-01 + 335 3.3400000000000E+00 -8.9819356988200E-01 + 336 3.3500000000000E+00 -8.9551934540733E-01 + 337 3.3600000000000E+00 -8.9286053785672E-01 + 338 3.3700000000000E+00 -8.9021700936879E-01 + 339 3.3800000000000E+00 -8.8758862595533E-01 + 340 3.3900000000000E+00 -8.8497525734261E-01 + 341 3.4000000000000E+00 -8.8237677681034E-01 + 342 3.4100000000000E+00 -8.7979306102931E-01 + 343 3.4200000000000E+00 -8.7722398989801E-01 + 344 3.4300000000000E+00 -8.7466944637868E-01 + 345 3.4400000000000E+00 -8.7212931633355E-01 + 346 3.4500000000000E+00 -8.6960348836191E-01 + 347 3.4600000000000E+00 -8.6709185363832E-01 + 348 3.4700000000000E+00 -8.6459430575260E-01 + 349 3.4800000000000E+00 -8.6211074055181E-01 + 350 3.4900000000000E+00 -8.5964105598529E-01 + 351 3.5000000000000E+00 -8.5718515195256E-01 + 352 3.5100000000000E+00 -8.5474293015498E-01 + 353 3.5200000000000E+00 -8.5231429395122E-01 + 354 3.5300000000000E+00 -8.4989914821718E-01 + 355 3.5400000000000E+00 -8.4749739921054E-01 + 356 3.5500000000000E+00 -8.4510895444038E-01 + 357 3.5600000000000E+00 -8.4273372254212E-01 + 358 3.5700000000000E+00 -8.4037161315801E-01 + 359 3.5800000000000E+00 -8.3802253682354E-01 + 360 3.5900000000000E+00 -8.3568640485969E-01 + 361 3.6000000000000E+00 -8.3336312927172E-01 + 362 3.6100000000000E+00 -8.3105262265391E-01 + 363 3.6200000000000E+00 -8.2875479810132E-01 + 364 3.6300000000000E+00 -8.2646956912769E-01 + 365 3.6400000000000E+00 -8.2419684959032E-01 + 366 3.6500000000000E+00 -8.2193655362146E-01 + 367 3.6600000000000E+00 -8.1968859556651E-01 + 368 3.6700000000000E+00 -8.1745288992889E-01 + 369 3.6800000000000E+00 -8.1522935132148E-01 + 370 3.6900000000000E+00 -8.1301789442483E-01 + 371 3.7000000000000E+00 -8.1081843395154E-01 + 372 3.7100000000000E+00 -8.0863088461730E-01 + 373 3.7200000000000E+00 -8.0645516111781E-01 + 374 3.7300000000000E+00 -8.0429117811201E-01 + 375 3.7400000000000E+00 -8.0213885021080E-01 + 376 3.7500000000000E+00 -7.9999809197169E-01 + 377 3.7600000000000E+00 -7.9786881789860E-01 + 378 3.7700000000000E+00 -7.9575094244686E-01 + 379 3.7800000000000E+00 -7.9364438003298E-01 + 380 3.7900000000000E+00 -7.9154904504897E-01 + 381 3.8000000000000E+00 -7.8946485188102E-01 + 382 3.8100000000000E+00 -7.8739171493197E-01 + 383 3.8200000000000E+00 -7.8532954864754E-01 + 384 3.8300000000000E+00 -7.8327826754575E-01 + 385 3.8400000000000E+00 -7.8123778624929E-01 + 386 3.8500000000000E+00 -7.7920801952063E-01 + 387 3.8600000000000E+00 -7.7718888229928E-01 + 388 3.8700000000000E+00 -7.7518028974105E-01 + 389 3.8800000000000E+00 -7.7318215725890E-01 + 390 3.8900000000000E+00 -7.7119440056505E-01 + 391 3.9000000000000E+00 -7.6921693571407E-01 + 392 3.9100000000000E+00 -7.6724967914646E-01 + 393 3.9200000000000E+00 -7.6529254773266E-01 + 394 3.9300000000000E+00 -7.6334545881692E-01 + 395 3.9400000000000E+00 -7.6140833026093E-01 + 396 3.9500000000000E+00 -7.5948108048687E-01 + 397 3.9600000000000E+00 -7.5756362851946E-01 + 398 3.9700000000000E+00 -7.5565589402712E-01 + 399 3.9800000000000E+00 -7.5375779736145E-01 + 400 3.9900000000000E+00 -7.5186925959541E-01 + 401 4.0000000000000E+00 -7.4999020255949E-01 + 402 4.0100000000000E+00 -7.4812054887597E-01 + 403 4.0200000000000E+00 -7.4626022199115E-01 + 404 4.0300000000000E+00 -7.4440914620490E-01 + 405 4.0400000000000E+00 -7.4256724669826E-01 + 406 4.0500000000000E+00 -7.4073444955798E-01 + 407 4.0600000000000E+00 -7.3891068179876E-01 + 408 4.0700000000000E+00 -7.3709587138264E-01 + 409 4.0800000000000E+00 -7.3528994723541E-01 + 410 4.0900000000000E+00 -7.3349283926065E-01 + 411 4.1000000000000E+00 -7.3170447835033E-01 + 412 4.1100000000000E+00 -7.2992479639306E-01 + 413 4.1200000000000E+00 -7.2815372627921E-01 + 414 4.1300000000000E+00 -7.2639120190322E-01 + 415 4.1400000000000E+00 -7.2463715816354E-01 + 416 4.1500000000000E+00 -7.2289153095920E-01 + 417 4.1600000000000E+00 -7.2115425718404E-01 + 418 4.1700000000000E+00 -7.1942527471858E-01 + 419 4.1800000000000E+00 -7.1770452241953E-01 + 420 4.1900000000000E+00 -7.1599194010733E-01 + 421 4.2000000000000E+00 -7.1428746855019E-01 + 422 4.2100000000000E+00 -7.1259104944647E-01 + 423 4.2200000000000E+00 -7.1090262540564E-01 + 424 4.2300000000000E+00 -7.0922213992759E-01 + 425 4.2400000000000E+00 -7.0754953738037E-01 + 426 4.2500000000000E+00 -7.0588476297565E-01 + 427 4.2600000000000E+00 -7.0422776274322E-01 + 428 4.2700000000000E+00 -7.0257848350450E-01 + 429 4.2800000000000E+00 -7.0093687284496E-01 + 430 4.2900000000000E+00 -6.9930287908582E-01 + 431 4.3000000000000E+00 -6.9767645125496E-01 + 432 4.3100000000000E+00 -6.9605753905740E-01 + 433 4.3200000000000E+00 -6.9444609284538E-01 + 434 4.3300000000000E+00 -6.9284206358849E-01 + 435 4.3400000000000E+00 -6.9124540284342E-01 + 436 4.3500000000000E+00 -6.8965606272425E-01 + 437 4.3600000000000E+00 -6.8807399587271E-01 + 438 4.3700000000000E+00 -6.8649915542902E-01 + 439 4.3800000000000E+00 -6.8493149500333E-01 + 440 4.3900000000000E+00 -6.8337096864764E-01 + 441 4.4000000000000E+00 -6.8181753082872E-01 + 442 4.4100000000000E+00 -6.8027113640195E-01 + 443 4.4200000000000E+00 -6.7873174058593E-01 + 444 4.4300000000000E+00 -6.7719929893858E-01 + 445 4.4400000000000E+00 -6.7567376733412E-01 + 446 4.4500000000000E+00 -6.7415510194144E-01 + 447 4.4600000000000E+00 -6.7264325920395E-01 + 448 4.4700000000000E+00 -6.7113819582051E-01 + 449 4.4800000000000E+00 -6.6963986872814E-01 + 450 4.4900000000000E+00 -6.6814823508609E-01 + 451 4.5000000000000E+00 -6.6666325226126E-01 + 452 4.5100000000000E+00 -6.6518487781552E-01 + 453 4.5200000000000E+00 -6.6371306949426E-01 + 454 4.5300000000000E+00 -6.6224778521659E-01 + 455 4.5400000000000E+00 -6.6078898306729E-01 + 456 4.5500000000000E+00 -6.5933662128985E-01 + 457 4.5600000000000E+00 -6.5789065828148E-01 + 458 4.5700000000000E+00 -6.5645105258944E-01 + 459 4.5800000000000E+00 -6.5501776290853E-01 + 460 4.5900000000000E+00 -6.5359074808053E-01 + 461 4.6000000000000E+00 -6.5216996709450E-01 + 462 4.6100000000000E+00 -6.5075537908853E-01 + 463 4.6200000000000E+00 -6.4934694335288E-01 + 464 4.6300000000000E+00 -6.4794461933400E-01 + 465 4.6400000000000E+00 -6.4654836663979E-01 + 466 4.6500000000000E+00 -6.4515814504589E-01 + 467 4.6600000000000E+00 -6.4377391450273E-01 + 468 4.6700000000000E+00 -6.4239563514361E-01 + 469 4.6800000000000E+00 -6.4102326729343E-01 + 470 4.6900000000000E+00 -6.3965677147801E-01 + 471 4.7000000000000E+00 -6.3829610843415E-01 + 472 4.7100000000000E+00 -6.3694123912003E-01 + 473 4.7200000000000E+00 -6.3559212472604E-01 + 474 4.7300000000000E+00 -6.3424872668589E-01 + 475 4.7400000000000E+00 -6.3291100668792E-01 + 476 4.7500000000000E+00 -6.3157892668660E-01 + 477 4.7600000000000E+00 -6.3025244891382E-01 + 478 4.7700000000000E+00 -6.2893153589043E-01 + 479 4.7800000000000E+00 -6.2761615043734E-01 + 480 4.7900000000000E+00 -6.2630625568650E-01 + 481 4.8000000000000E+00 -6.2500181509166E-01 + 482 4.8100000000000E+00 -6.2370279243859E-01 + 483 4.8200000000000E+00 -6.2240915185482E-01 + 484 4.8300000000000E+00 -6.2112085781907E-01 + 485 4.8400000000000E+00 -6.1983787516985E-01 + 486 4.8500000000000E+00 -6.1856016911342E-01 + 487 4.8600000000000E+00 -6.1728770523141E-01 + 488 4.8700000000000E+00 -6.1602044948715E-01 + 489 4.8800000000000E+00 -6.1475836823152E-01 + 490 4.8900000000000E+00 -6.1350142820814E-01 + 491 4.9000000000000E+00 -6.1224959655726E-01 + 492 4.9100000000000E+00 -6.1100284081904E-01 + 493 4.9200000000000E+00 -6.0976112893613E-01 + 494 4.9300000000000E+00 -6.0852442925484E-01 + 495 4.9400000000000E+00 -6.0729271052573E-01 + 496 4.9500000000000E+00 -6.0606594190339E-01 + 497 4.9600000000000E+00 -6.0484409294492E-01 + 498 4.9700000000000E+00 -6.0362713360775E-01 + 499 4.9800000000000E+00 -6.0241503424667E-01 + 500 4.9900000000000E+00 -6.0120776560965E-01 + 501 5.0000000000000E+00 -6.0000529883309E-01 + 502 5.0100000000000E+00 -5.9880760543625E-01 + 503 5.0200000000000E+00 -5.9761465731463E-01 + 504 5.0300000000000E+00 -5.9642642673287E-01 + 505 5.0400000000000E+00 -5.9524288631693E-01 + 506 5.0500000000000E+00 -5.9406400904534E-01 + 507 5.0600000000000E+00 -5.9288976824010E-01 + 508 5.0700000000000E+00 -5.9172013755699E-01 + 509 5.0800000000000E+00 -5.9055509097514E-01 + 510 5.0900000000000E+00 -5.8939460278640E-01 + 511 5.1000000000000E+00 -5.8823864758417E-01 + 512 5.1100000000000E+00 -5.8708720025193E-01 + 513 5.1200000000000E+00 -5.8594023595138E-01 + 514 5.1300000000000E+00 -5.8479773011052E-01 + 515 5.1400000000000E+00 -5.8365965841143E-01 + 516 5.1500000000000E+00 -5.8252599677797E-01 + 517 5.1600000000000E+00 -5.8139672136343E-01 + 518 5.1700000000000E+00 -5.8027180853819E-01 + 519 5.1800000000000E+00 -5.7915123487751E-01 + 520 5.1900000000000E+00 -5.7803497714924E-01 + 521 5.2000000000000E+00 -5.7692301230198E-01 + 522 5.2100000000000E+00 -5.7581531745331E-01 + 523 5.2200000000000E+00 -5.7471186987819E-01 + 524 5.2300000000000E+00 -5.7361264699798E-01 + 525 5.2400000000000E+00 -5.7251762636965E-01 + 526 5.2500000000000E+00 -5.7142678567527E-01 + 527 5.2600000000000E+00 -5.7034010271228E-01 + 528 5.2700000000000E+00 -5.6925755538413E-01 + 529 5.2800000000000E+00 -5.6817912169119E-01 + 530 5.2900000000000E+00 -5.6710477972264E-01 + 531 5.3000000000000E+00 -5.6603450769755E-01 + 532 5.3100000000000E+00 -5.6496828381550E-01 + 533 5.3200000000000E+00 -5.6390608629628E-01 + 534 5.3300000000000E+00 -5.6284789300507E-01 + 535 5.3400000000000E+00 -5.6179368248202E-01 + 536 5.3500000000000E+00 -5.6074343505167E-01 + 537 5.3600000000000E+00 -5.5969712944247E-01 + 538 5.3700000000000E+00 -5.5865474321284E-01 + 539 5.3800000000000E+00 -5.5761625301557E-01 + 540 5.3900000000000E+00 -5.5658163468224E-01 + 541 5.4000000000000E+00 -5.5555089392050E-01 + 542 5.4100000000000E+00 -5.5452395943853E-01 + 543 5.4200000000000E+00 -5.5350080313175E-01 + 544 5.4300000000000E+00 -5.5248134013012E-01 + 545 5.4400000000000E+00 -5.5146573921212E-01 + 546 5.4500000000000E+00 -5.5045418308968E-01 + 547 5.4600000000000E+00 -5.4944687023909E-01 + 548 5.4700000000000E+00 -5.4844370752474E-01 + 549 5.4800000000000E+00 -5.4744425961923E-01 + 550 5.4900000000000E+00 -5.4644815372931E-01 + 551 5.5000000000000E+00 -5.4545503046859E-01 + 552 5.5100000000000E+00 -5.4446513801899E-01 + 553 5.5200000000000E+00 -5.4347861835718E-01 + 554 5.5300000000000E+00 -5.4249576056366E-01 + 555 5.5400000000000E+00 -5.4151649835681E-01 + 556 5.5500000000000E+00 -5.4054080508591E-01 + 557 5.5600000000000E+00 -5.3956861805896E-01 + 558 5.5700000000000E+00 -5.3859991077764E-01 + 559 5.5800000000000E+00 -5.3763467829585E-01 + 560 5.5900000000000E+00 -5.3667289962066E-01 + 561 5.6000000000000E+00 -5.3571455509590E-01 + 562 5.6100000000000E+00 -5.3475962530155E-01 + 563 5.6200000000000E+00 -5.3380809255937E-01 + 564 5.6300000000000E+00 -5.3285994139474E-01 + 565 5.6400000000000E+00 -5.3191515276373E-01 + 566 5.6500000000000E+00 -5.3097370863533E-01 + 567 5.6600000000000E+00 -5.3003559116270E-01 + 568 5.6700000000000E+00 -5.2910078271200E-01 + 569 5.6800000000000E+00 -5.2816926585904E-01 + 570 5.6900000000000E+00 -5.2724102324858E-01 + 571 5.7000000000000E+00 -5.2631603764719E-01 + 572 5.7100000000000E+00 -5.2539429194215E-01 + 573 5.7200000000000E+00 -5.2447576914044E-01 + 574 5.7300000000000E+00 -5.2356045236767E-01 + 575 5.7400000000000E+00 -5.2264832486706E-01 + 576 5.7500000000000E+00 -5.2173936999839E-01 + 577 5.7600000000000E+00 -5.2083357123701E-01 + 578 5.7700000000000E+00 -5.1993091217284E-01 + 579 5.7800000000000E+00 -5.1903137650938E-01 + 580 5.7900000000000E+00 -5.1813494806270E-01 + 581 5.8000000000000E+00 -5.1724161076053E-01 + 582 5.8100000000000E+00 -5.1635134864122E-01 + 583 5.8200000000000E+00 -5.1546414585287E-01 + 584 5.8300000000000E+00 -5.1457998665233E-01 + 585 5.8400000000000E+00 -5.1369885540430E-01 + 586 5.8500000000000E+00 -5.1282073658037E-01 + 587 5.8600000000000E+00 -5.1194561475815E-01 + 588 5.8700000000000E+00 -5.1107347462036E-01 + 589 5.8800000000000E+00 -5.1020430095392E-01 + 590 5.8900000000000E+00 -5.0933807864908E-01 + 591 5.9000000000000E+00 -5.0847479269853E-01 + 592 5.9100000000000E+00 -5.0761442819654E-01 + 593 5.9200000000000E+00 -5.0675697033810E-01 + 594 5.9300000000000E+00 -5.0590240441809E-01 + 595 5.9400000000000E+00 -5.0505071583041E-01 + 596 5.9500000000000E+00 -5.0420189006715E-01 + 597 5.9600000000000E+00 -5.0335591271779E-01 + 598 5.9700000000000E+00 -5.0251276946837E-01 + 599 5.9800000000000E+00 -5.0167244610069E-01 + 600 5.9900000000000E+00 -5.0083492849148E-01 + 1 0.0000000000000E+00 1.7279395960699E+00 -2.8544944186137E-12 -3.2818961903209E+00 4.8721007228636E-09 1.7511699882688E+01 + 2 1.0000000000000E-02 1.7277755085569E+00 -3.2816043408479E-02 -3.2810206661771E+00 1.7509264726253E-01 1.7504391709746E+01 + 3 2.0000000000000E-02 1.7272833335637E+00 -6.5614578770270E-02 -3.2783948246224E+00 3.5003912808222E-01 1.7482470752039E+01 + 4 3.0000000000000E-02 1.7264633336563E+00 -9.8378112654101E-02 -3.2740208575596E+00 5.2469343636479E-01 1.7445962547257E+01 + 5 4.0000000000000E-02 1.7253159462011E+00 -1.3108918084313E-01 -3.2679024154750E+00 6.9890988671178E-01 1.7394907182277E+01 + 6 5.0000000000000E-02 1.7238417829997E+00 -1.6373036290264E-01 -3.2600446034375E+00 8.7254327476546E-01 1.7329360778298E+01 + 7 6.0000000000000E-02 1.7220416297787E+00 -1.9628429669857E-01 -3.2504539754862E+00 1.0454490375499E+00 1.7249395490412E+01 + 8 7.0000000000000E-02 1.7199164455342E+00 -2.2873369285270E-01 -3.2391385274152E+00 1.2174834138074E+00 1.7155099507047E+01 + 9 8.0000000000000E-02 1.7174673617326E+00 -2.6106134911744E-01 -3.2261076879614E+00 1.3885035994561E+00 1.7046578534734E+01 + 10 9.0000000000000E-02 1.7146956813672E+00 -2.9325016465516E-01 -3.2113723085159E+00 1.5583679000355E+00 1.6923941467602E+01 + 11 1.0000000000000E-01 1.7116028778738E+00 -3.2528315420610E-01 -3.1949446511539E+00 1.7269358913963E+00 1.6787337233507E+01 + 12 1.1000000000000E-01 1.7081905939044E+00 -3.5714346212935E-01 -3.1768383752049E+00 1.8940685761918E+00 1.6636908220664E+01 + 13 1.2000000000000E-01 1.7044606399612E+00 -3.8881437630184E-01 -3.1570685222802E+00 2.0596285218338E+00 1.6472818769762E+01 + 14 1.3000000000000E-01 1.7004149928927E+00 -4.2027934185997E-01 -3.1356514997952E+00 2.2234800218683E+00 1.6295250445783E+01 + 15 1.4000000000000E-01 1.6960557942533E+00 -4.5152197476912E-01 -3.1126050630123E+00 2.3854892383693E+00 1.6104396271646E+01 + 16 1.5000000000000E-01 1.6913853485275E+00 -4.8252607520624E-01 -3.0879482956304E+00 2.5455243462616E+00 1.5900464125300E+01 + 17 1.6000000000000E-01 1.6864061212222E+00 -5.1327564074121E-01 -3.0617015889424E+00 2.7034556748487E+00 1.5683678271318E+01 + 18 1.7000000000000E-01 1.6811207368274E+00 -5.4375487930266E-01 -3.0338866195867E+00 2.8591558485407E+00 1.5454273855205E+01 + 19 1.8000000000000E-01 1.6755319766489E+00 -5.7394822191450E-01 -3.0045263259302E+00 3.0124999201775E+00 1.5212500663901E+01 + 20 1.9000000000000E-01 1.6696427765145E+00 -6.0384033518952E-01 -2.9736448831054E+00 3.1633655051998E+00 1.4958621318761E+01 + 21 2.0000000000000E-01 1.6634562243569E+00 -6.3341613356669E-01 -2.9412676767408E+00 3.3116329103103E+00 1.4692911643111E+01 + 22 2.1000000000000E-01 1.6569755576755E+00 -6.6266079127954E-01 -2.9074212754135E+00 3.4571852595225E+00 1.4415659163687E+01 + 23 2.2000000000000E-01 1.6502041608793E+00 -6.9155975404264E-01 -2.8721334018672E+00 3.5999086157797E+00 1.4127163916154E+01 + 24 2.3000000000000E-01 1.6431455625152E+00 -7.2009875044444E-01 -2.8354329030273E+00 3.7396920990542E+00 1.3827737408366E+01 + 25 2.4000000000000E-01 1.6358034323836E+00 -7.4826380303420E-01 -2.7973497188556E+00 3.8764280007586E+00 1.3517702277403E+01 + 26 2.5000000000000E-01 1.6281815785446E+00 -7.7604123909205E-01 -2.7579148500858E+00 4.0100118931118E+00 1.3197391992817E+01 + 27 2.6000000000000E-01 1.6202839442182E+00 -8.0341770107078E-01 -2.7171603248804E+00 4.1403427353750E+00 1.2867150372172E+01 + 28 2.7000000000000E-01 1.6121146045816E+00 -8.3038015669916E-01 -2.6751191644536E+00 4.2673229744841E+00 1.2527331138024E+01 + 29 2.8000000000000E-01 1.6036777634678E+00 -8.5691590873639E-01 -2.6318253477047E+00 4.3908586420356E+00 1.2178297364083E+01 + 30 2.9000000000000E-01 1.5949777499675E+00 -8.8301260436818E-01 -2.5873137749091E+00 4.5108594462284E+00 1.1820421195941E+01 + 31 3.0000000000000E-01 1.5860190149399E+00 -9.0865824423522E-01 -2.5416202305121E+00 4.6272388589839E+00 1.1454083180239E+01 + 32 3.1000000000000E-01 1.5768061274340E+00 -9.3384119108526E-01 -2.4947813450764E+00 4.7399141983450E+00 1.1079671910534E+01 + 33 3.2000000000000E-01 1.5673437710265E+00 -9.5855017804073E-01 -2.4468345564295E+00 4.8488067056616E+00 1.0697583388456E+01 + 34 3.3000000000000E-01 1.5576367400778E+00 -9.8277431647396E-01 -2.3978180700645E+00 4.9538416180730E+00 1.0308220652945E+01 + 35 3.4000000000000E-01 1.5476899359121E+00 -1.0065031034829E+00 -2.3477708188424E+00 5.0549482356550E+00 9.9119931742047E+00 + 36 3.5000000000000E-01 1.5375083629243E+00 -1.0297264289606E+00 -2.2967324220495E+00 5.1520599832132E+00 9.5093163632242E+00 + 37 3.6000000000000E-01 1.5270971246186E+00 -1.0524345822522E+00 -2.2447431438611E+00 5.2451144670147E+00 9.1006109783399E+00 + 38 3.7000000000000E-01 1.5164614195822E+00 -1.0746182583942E+00 -2.1918438512667E+00 5.3340535261730E+00 8.6863027433706E+00 + 39 3.8000000000000E-01 1.5056065373991E+00 -1.0962685639295E+00 -2.1380759715071E+00 5.4188232784870E+00 8.2668216161016E+00 + 40 3.9000000000000E-01 1.4945378545077E+00 -1.1173770222961E+00 -2.0834814490801E+00 5.4993741610460E+00 7.8426013670494E+00 + 41 4.0000000000000E-01 1.4832608300068E+00 -1.1379355787824E+00 -2.0281027023681E+00 5.5756609652080E+00 7.4140790115376E+00 + 42 4.1000000000000E-01 1.4717810014139E+00 -1.1579366050482E+00 -1.9719825799427E+00 5.6476428662860E+00 6.9816942233095E+00 + 43 4.2000000000000E-01 1.4601039803811E+00 -1.1773729032069E+00 -1.9151643166005E+00 5.7152834474953E+00 6.5458888249862E+00 + 44 4.3000000000000E-01 1.4482354483714E+00 -1.1962377094669E+00 -1.8576914891863E+00 5.7785507186540E+00 6.1071062157007E+00 + 45 4.4000000000000E-01 1.4361811523020E+00 -1.2145246973307E+00 -1.7996079722571E+00 5.8374171291549E+00 5.6657908228483E+00 + 46 4.5000000000000E-01 1.4239469001567E+00 -1.2322279803499E+00 -1.7409578936446E+00 5.8918595755597E+00 5.2223875580362E+00 + 47 4.6000000000000E-01 1.4115385565741E+00 -1.2493421144351E+00 -1.6817855899675E+00 5.9418594036977E+00 4.7773412707912E+00 + 48 4.7000000000000E-01 1.3989620384136E+00 -1.2658620997221E+00 -1.6221355621524E+00 5.9874024052428E+00 4.3310962046385E+00 + 49 4.8000000000000E-01 1.3862233103060E+00 -1.2817833819920E+00 -1.5620524310140E+00 6.0284788088792E+00 3.8840954223128E+00 + 50 4.9000000000000E-01 1.3733283801921E+00 -1.2971018536492E+00 -1.5015808929521E+00 6.0650832661451E+00 3.4367803236764E+00 + 51 5.0000000000000E-01 1.3602832948529E+00 -1.3118138542556E+00 -1.4407656758161E+00 6.0972148318380E+00 2.9895900831753E+00 + 52 5.1000000000000E-01 1.3470941354375E+00 -1.3259161706261E+00 -1.3796514949930E+00 6.1248769391393E+00 2.5429611242470E+00 + 53 5.2000000000000E-01 1.3337670129917E+00 -1.3394060364851E+00 -1.3182830097690E+00 6.1480773694992E+00 2.0973265938049E+00 + 54 5.3000000000000E-01 1.3203080639927E+00 -1.3522811316889E+00 -1.2567047800190E+00 6.1668282174819E+00 1.6531158654887E+00 + 55 5.4000000000000E-01 1.3067234458934E+00 -1.3645395810161E+00 -1.1949612232730E+00 6.1811458502961E+00 1.2107540221068E+00 + 56 5.5000000000000E-01 1.2930193326808E+00 -1.3761799525318E+00 -1.1330965722126E+00 6.1910508624784E+00 7.7066136574198E-01 + 57 5.6000000000000E-01 1.2792019104533E+00 -1.3872012555285E+00 -1.0711548326448E+00 6.1965680256637E+00 3.3325292936187E-01 + 58 5.7000000000000E-01 1.2652773730202E+00 -1.3976029380489E+00 -1.0091797420022E+00 6.1977262334246E+00 -1.0106200833082E-01 + 59 5.8000000000000E-01 1.2512519175289E+00 -1.4073848839976E+00 -9.4721472841945E-01 6.1945584414940E+00 -5.3188037528942E-01 + 60 5.9000000000000E-01 1.2371317401216E+00 -1.4165474098458E+00 -8.8530287042991E-01 6.1871016032682E+00 -9.5880577093825E-01 + 61 6.0000000000000E-01 1.2229230316284E+00 -1.4250912609367E+00 -8.2348685732928E-01 6.1753966009860E+00 -1.3814489224585E+00 + 62 6.1000000000000E-01 1.2086319732984E+00 -1.4330176073976E+00 -7.6180895025108E-01 6.1594881723278E+00 -1.7994280812987E+00 + 63 6.2000000000000E-01 1.1942647325739E+00 -1.4403280396671E+00 -7.0031094399615E-01 6.1394248328618E+00 -2.2123694705289E+00 + 64 6.3000000000000E-01 1.1798274589116E+00 -1.4470245636440E+00 -6.3903412965832E-01 6.1152587944368E+00 -2.6199076885853E+00 + 65 6.4000000000000E-01 1.1653262796532E+00 -1.4531095954668E+00 -5.7801925808727E-01 6.0870458794464E+00 -3.0216860898588E+00 + 66 6.5000000000000E-01 1.1507672959511E+00 -1.4585859559326E+00 -5.1730650422703E-01 6.0548454314145E+00 -3.4173571651555E+00 + 67 6.6000000000000E-01 1.1361565787509E+00 -1.4634568645630E+00 -4.5693543236810E-01 6.0187202216805E+00 -3.8065829076372E+00 + 68 6.7000000000000E-01 1.1215001648356E+00 -1.4677259333281E+00 -3.9694496234965E-01 5.9787363527831E+00 -4.1890351445171E+00 + 69 6.8000000000000E-01 1.1068040529333E+00 -1.4713971600368E+00 -3.3737333674552E-01 5.9349631582571E+00 -4.5643958926217E+00 + 70 6.9000000000000E-01 1.0920741998939E+00 -1.4744749214049E+00 -2.7825808906830E-01 5.8874730992986E+00 -4.9323576736961E+00 + 71 7.0000000000000E-01 1.0773165169356E+00 -1.4769639658092E+00 -2.1963601302277E-01 5.8363416583828E+00 -5.2926237660310E+00 + 72 7.1000000000000E-01 1.0625368659656E+00 -1.4788694057403E+00 -1.6154313283743E-01 5.7816472298363E+00 -5.6449085232896E+00 + 73 7.2000000000000E-01 1.0477410559785E+00 -1.4801967099645E+00 -1.0401467470301E-01 5.7234710078456E+00 -5.9889376790462E+00 + 74 7.3000000000000E-01 1.0329348395333E+00 -1.4809516954049E+00 -4.7085039345803E-02 5.6618968718977E+00 -6.3244485094091E+00 + 75 7.4000000000000E-01 1.0181239093141E+00 -1.4811405187547E+00 9.2122242422278E-03 5.5970112696987E+00 -6.6511901195538E+00 + 76 7.5000000000000E-01 1.0033138947750E+00 -1.4807696678333E+00 6.4844443891162E-02 5.5289030979441E+00 -6.9689236321907E+00 + 77 7.6000000000000E-01 9.8851035887298E-01 -1.4798459526975E+00 1.1977984813874E-01 5.4576635810775E+00 -7.2774223802209E+00 + 78 7.7000000000000E-01 9.7371879489156E-01 -1.4783764965205E+00 1.7398758889481E-01 5.3833861482684E+00 -7.5764721407313E+00 + 79 7.8000000000000E-01 9.5894462335558E-01 -1.4763687262495E+00 2.2743776286438E-01 5.3061663086042E+00 -7.8658712082941E+00 + 80 7.9000000000000E-01 9.4419318904126E-01 -1.4738303630563E+00 2.8010143171668E-01 5.2261015247688E+00 -8.1454305398395E+00 + 81 8.0000000000000E-01 9.2946975808253E-01 -1.4707694125917E+00 3.3195064098631E-01 5.1432910856033E+00 -8.4149739757050E+00 + 82 8.1000000000000E-01 9.1477951517570E-01 -1.4671941550582E+00 3.8295843768987E-01 5.0578359771631E+00 -8.6743382313085E+00 + 83 8.2000000000000E-01 9.0012756088432E-01 -1.4631131351118E+00 4.3309888665423E-01 4.9698387538315E+00 -8.9233730568343E+00 + 84 8.3000000000000E-01 8.8551890904575E-01 -1.4585351516083E+00 4.8234708554104E-01 4.8794034065229E+00 -9.1619412132101E+00 + 85 8.4000000000000E-01 8.7095848428107E-01 -1.4534692472049E+00 5.3067917856884E-01 4.7866352337446E+00 -9.3899186074867E+00 + 86 8.5000000000000E-01 8.5645111960962E-01 -1.4479246978315E+00 5.7807236892071E-01 4.6916407075889E+00 -9.6071943195423E+00 + 87 8.6000000000000E-01 8.4200155416937E-01 -1.4419110020446E+00 6.2450492983877E-01 4.5945273459587E+00 -9.8136707386755E+00 + 88 8.7000000000000E-01 8.2761443104434E-01 -1.4354378702769E+00 6.6995621439617E-01 4.4954035774760E+00 -1.0009262901382E+01 + 89 8.8000000000000E-01 8.1329429520000E-01 -1.4285152139951E+00 7.1440666397205E-01 4.3943786107946E+00 -1.0193899142129E+01 + 90 8.9000000000000E-01 7.9904559152745E-01 -1.4211531347803E+00 7.5783781539448E-01 4.2915622981341E+00 -1.0367522834581E+01 + 91 9.0000000000000E-01 7.8487266299715E-01 -1.4133619133432E+00 8.0023230676437E-01 4.1870650464358E+00 -1.0530087566461E+01 + 92 9.1000000000000E-01 7.7077974892275E-01 -1.4051519984884E+00 8.4157388206348E-01 4.0809976072299E+00 -1.0681548881640E+01 + 93 9.2000000000000E-01 7.5677098333560E-01 -1.3965339960368E+00 8.8184739464459E-01 3.9734709029555E+00 -1.0821926828825E+01 + 94 9.3000000000000E-01 7.4285039346990E-01 -1.3875186577210E+00 9.2103880763720E-01 3.8645963250505E+00 -1.0951152913728E+01 + 95 9.4000000000000E-01 7.2902189835932E-01 -1.3781168700829E+00 9.5913519772468E-01 3.7544848299174E+00 -1.1069286307147E+01 + 96 9.5000000000000E-01 7.1528930754442E-01 -1.3683396433438E+00 9.9612475156787E-01 3.6432475495151E+00 -1.1176322110320E+01 + 97 9.6000000000000E-01 7.0165631989138E-01 -1.3581981003080E+00 1.0319967654119E+00 3.5309952686164E+00 -1.1272293267489E+01 + 98 9.7000000000000E-01 6.8812652252161E-01 -1.3477034652830E+00 1.0667416417776E+00 3.4178384220881E+00 -1.1357243505118E+01 + 99 9.8000000000000E-01 6.7470338985195E-01 -1.3368670530374E+00 1.1003508851838E+00 3.3038869543487E+00 -1.1431227537555E+01 + 100 9.9000000000000E-01 6.6139028274509E-01 -1.3257002578068E+00 1.1328170966729E+00 3.1892502052820E+00 -1.1494311763554E+01 + 101 1.0000000000000E+00 6.4819044776961E-01 -1.3142145423609E+00 1.1641339671719E+00 3.0740367928508E+00 -1.1546574204920E+01 + 102 1.0100000000000E+00 6.3510701656899E-01 -1.3024214271426E+00 1.1942962696929E+00 2.9583544977009E+00 -1.1588104089860E+01 + 103 1.0200000000000E+00 6.2214300533889E-01 -1.2903324794911E+00 1.2232998504103E+00 2.8423101526091E+00 -1.1619001844513E+01 + 104 1.0300000000000E+00 6.0930131441162E-01 -1.2779593029596E+00 1.2511416186225E+00 2.7260095319525E+00 -1.1639378615051E+01 + 105 1.0400000000000E+00 5.9658472794701E-01 -1.2653135267382E+00 1.2778195356378E+00 2.6095572455443E+00 -1.1649356149699E+01 + 106 1.0500000000000E+00 5.8399591372846E-01 -1.2524067951944E+00 1.3033326026028E+00 2.4930566342153E+00 -1.1649066404820E+01 + 107 1.0600000000000E+00 5.7153742306290E-01 -1.2392507575395E+00 1.3276808473051E+00 2.3766096685538E+00 -1.1638651471065E+01 + 108 1.0700000000000E+00 5.5921169078346E-01 -1.2258570576330E+00 1.3508653099777E+00 2.2603168544346E+00 -1.1618263283659E+01 + 109 1.0800000000000E+00 5.4702103535342E-01 -1.2122373239308E+00 1.3728880281398E+00 2.1442771165580E+00 -1.1588060844411E+01 + 110 1.0900000000000E+00 5.3496765906973E-01 -1.1984031595967E+00 1.3937520205356E+00 2.0285877672565E+00 -1.1548219893297E+01 + 111 1.1000000000000E+00 5.2305364836484E-01 -1.1843661327693E+00 1.4134612698670E+00 1.9133442963182E+00 -1.1498909010785E+01 + 112 1.1100000000000E+00 5.1128097420478E-01 -1.1701377670143E+00 1.4320207055856E+00 1.7986404802786E+00 -1.1440327876889E+01 + 113 1.1200000000000E+00 4.9965149258191E-01 -1.1557295319490E+00 1.4494361842212E+00 1.6845680321300E+00 -1.1372661958010E+01 + 114 1.1300000000000E+00 4.8816694510050E-01 -1.1411528340692E+00 1.4657144706643E+00 1.5712168385768E+00 -1.1296116805013E+01 + 115 1.1400000000000E+00 4.7682895965296E-01 -1.1264190077636E+00 1.4808632176305E+00 1.4586745707864E+00 -1.1210908214324E+01 + 116 1.1500000000000E+00 4.6563905118500E-01 -1.1115393065453E+00 1.4948909442409E+00 1.3470268756449E+00 -1.1117242067889E+01 + 117 1.1600000000000E+00 4.5459862254732E-01 -1.0965248944890E+00 1.5078070151649E+00 1.2363571162007E+00 -1.1015356972754E+01 + 118 1.1700000000000E+00 4.4370896543191E-01 -1.0813868378945E+00 1.5196216170896E+00 1.1267464360975E+00 -1.0905465779494E+01 + 119 1.1800000000000E+00 4.3297126139054E-01 -1.0661360971731E+00 1.5303457370680E+00 1.0182736316360E+00 -1.0787822805749E+01 + 120 1.1900000000000E+00 4.2238658293323E-01 -1.0507835189688E+00 1.5399911374800E+00 9.1101507741148E-01 -1.0662653284315E+01 + 121 1.2000000000000E+00 4.1195589470432E-01 -1.0353398285201E+00 1.5485703331655E+00 8.0504480074865E-01 -1.0530212930972E+01 + 122 1.2100000000000E+00 4.0168005473375E-01 -1.0198156222595E+00 1.5560965660613E+00 7.0043421527403E-01 -1.0390753382382E+01 + 123 1.2200000000000E+00 3.9155981576101E-01 -1.0042213606706E+00 1.5625837800369E+00 5.9725231150222E-01 -1.0244521978801E+01 + 124 1.2300000000000E+00 3.8159582662935E-01 -9.8856736139100E-01 1.5680465960173E+00 4.9556543859736E-01 -1.0091790335811E+01 + 125 1.2400000000000E+00 3.7178863374764E-01 -9.7286379257650E-01 1.5725002850262E+00 3.9543734522005E-01 -9.9328088937378E+00 + 126 1.2500000000000E+00 3.6213868261726E-01 -9.5712066652710E-01 1.5759607429574E+00 2.9692916957534E-01 -9.7678538373085E+00 + 127 1.2600000000000E+00 3.5264631942145E-01 -9.4134783357364E-01 1.5784444630683E+00 2.0009930248142E-01 -9.5971893395287E+00 + 128 1.2700000000000E+00 3.4331179267444E-01 -9.2555497623816E-01 1.5799685095823E+00 1.0500351390851E-01 -9.4210855645841E+00 + 129 1.2800000000000E+00 3.3413525492763E-01 -9.0975160365794E-01 1.5805504905402E+00 1.1694790882204E-02 -9.2398216434649E+00 + 130 1.2900000000000E+00 3.2511676453016E-01 -8.9394704628639E-01 1.5802085300942E+00 -7.9776613450617E-02 -9.0536663075544E+00 + 131 1.3000000000000E+00 3.1625628744110E-01 -8.7815045086801E-01 1.5789612414529E+00 -1.6936316000394E-01 -8.8628984284406E+00 + 132 1.3100000000000E+00 3.0755369909055E-01 -8.6237077568464E-01 1.5768276990792E+00 -2.5702014124578E-01 -8.6677980463722E+00 + 133 1.3200000000000E+00 2.9900878628686E-01 -8.4661678608478E-01 1.5738274107364E+00 -3.4270558371076E-01 -8.4686367313098E+00 + 134 1.3300000000000E+00 2.9062124916715E-01 -8.3089705028592E-01 1.5699802901989E+00 -4.2638028136257E-01 -8.2656969360440E+00 + 135 1.3400000000000E+00 2.8239070318848E-01 -8.1521993545469E-01 1.5653066291555E+00 -5.0800785589430E-01 -8.0592566979542E+00 + 136 1.3500000000000E+00 2.7431668115677E-01 -7.9959360406806E-01 1.5598270693172E+00 -5.8755465191348E-01 -7.8495880230315E+00 + 137 1.3600000000000E+00 2.6639863529074E-01 -7.8402601054848E-01 1.5535625752552E+00 -6.6498979984012E-01 -7.6369737946392E+00 + 138 1.3700000000000E+00 2.5863593931817E-01 -7.6852489817640E-01 1.5465344060915E+00 -7.4028520552395E-01 -7.4216832808524E+00 + 139 1.3800000000000E+00 2.5102789060154E-01 -7.5309779628099E-01 1.5387640886161E+00 -8.1341546454504E-01 -7.2039922216271E+00 + 140 1.3900000000000E+00 2.4357371229050E-01 -7.3775201769940E-01 1.5302733896451E+00 -8.8435795889309E-01 -6.9841737079840E+00 + 141 1.4000000000000E+00 2.3627255549833E-01 -7.2249465651495E-01 1.5210842888158E+00 -9.5309273022518E-01 -6.7624926436418E+00 + 142 1.4100000000000E+00 2.2912350149968E-01 -7.0733258606074E-01 1.5112189519964E+00 -1.0196025029387E+00 -6.5392187748928E+00 + 143 1.4200000000000E+00 2.2212556394691E-01 -6.9227245719243E-01 1.5006997043783E+00 -1.0838726769096E+00 -6.3146161476731E+00 + 144 1.4300000000000E+00 2.1527769110243E-01 -6.7732069682738E-01 1.4895490040600E+00 -1.1458912560944E+00 -6.0889426277615E+00 + 145 1.4400000000000E+00 2.0857876808426E-01 -6.6248350674522E-01 1.4777894162423E+00 -1.2056488256982E+00 -5.8624577960781E+00 + 146 1.4500000000000E+00 2.0202761912235E-01 -6.4776686264577E-01 1.4654435873009E+00 -1.2631385519135E+00 -5.6354147625563E+00 + 147 1.4600000000000E+00 1.9562300982300E-01 -6.3317651346561E-01 1.4525342194549E+00 -1.3183560860036E+00 -5.4080611939798E+00 + 148 1.4700000000000E+00 1.8936364943888E-01 -6.1871798094260E-01 1.4390840460230E+00 -1.3712995684193E+00 -5.1806451545129E+00 + 149 1.4800000000000E+00 1.8324819314215E-01 -6.0439655942980E-01 1.4251158065945E+00 -1.4219695777781E+00 -4.9534056397449E+00 + 150 1.4900000000000E+00 1.7727524429823E-01 -5.9021731595271E-01 1.4106522231694E+00 -1.4703690548724E+00 -4.7265780535847E+00 + 151 1.5000000000000E+00 1.7144335673779E-01 -5.7618509050313E-01 1.3957159765599E+00 -1.5165032895026E+00 -4.5003954738717E+00 + 152 1.5100000000000E+00 1.6575103702466E-01 -5.6230449656774E-01 1.3803296831556E+00 -1.5603798656429E+00 -4.2750830686398E+00 + 153 1.5200000000000E+00 1.6019674671724E-01 -5.4857992188581E-01 1.3645158723518E+00 -1.6020085829936E+00 -4.0508601522995E+00 + 154 1.5300000000000E+00 1.5477890462131E-01 -5.3501552942908E-01 1.3482969646523E+00 -1.6414014243779E+00 -3.8279437317714E+00 + 155 1.5400000000000E+00 1.4949588903185E-01 -5.2161525859917E-01 1.3316952499524E+00 -1.6785725079989E+00 -3.6065422312265E+00 + 156 1.5500000000000E+00 1.4434603996188E-01 -5.0838282663932E-01 1.3147328667053E+00 -1.7135379947372E+00 -3.3868582455562E+00 + 157 1.5600000000000E+00 1.3932766135615E-01 -4.9532173024962E-01 1.2974317816707E+00 -1.7463160622392E+00 -3.1690908438398E+00 + 158 1.5700000000000E+00 1.3443902328762E-01 -4.8243524740454E-01 1.2798137699874E+00 -1.7769268344439E+00 -2.9534301002464E+00 + 159 1.5800000000000E+00 1.2967836413483E-01 -4.6972643936462E-01 1.2619003962018E+00 -1.8053923012996E+00 -2.7400602322619E+00 + 160 1.5900000000000E+00 1.2504389273822E-01 -4.5719815287497E-01 1.2437129958022E+00 -1.8317362741375E+00 -2.5291606641850E+00 + 161 1.6000000000000E+00 1.2053379053347E-01 -4.4485302254602E-01 1.2252726573224E+00 -1.8559843222063E+00 -2.3209031805689E+00 + 162 1.6100000000000E+00 1.1614621366030E-01 -4.3269347340955E-01 1.2066002051333E+00 -1.8781636917281E+00 -2.1154516393961E+00 + 163 1.6200000000000E+00 1.1187929504468E-01 -4.2072172364317E-01 1.1877161830693E+00 -1.8983032382666E+00 -1.9129648439998E+00 + 164 1.6300000000000E+00 1.0773114645315E-01 -4.0893978745490E-01 1.1686408385513E+00 -1.9164333791725E+00 -1.7135950230295E+00 + 165 1.6400000000000E+00 1.0369986051739E-01 -3.9734947812468E-01 1.1493941073515E+00 -1.9325860075445E+00 -1.5174855937012E+00 + 166 1.6500000000000E+00 9.9783512727693E-02 -3.8595241119286E-01 1.1299955992759E+00 -1.9467944177431E+00 -1.3247739148143E+00 + 167 1.6600000000000E+00 9.5980163393853E-02 -3.7475000778913E-01 1.1104645843960E+00 -1.9590932503015E+00 -1.1355913650084E+00 + 168 1.6700000000000E+00 9.2287859572027E-02 -3.6374349809608E-01 1.0908199799463E+00 -1.9695184200519E+00 -9.5006110350307E-01 + 169 1.6800000000000E+00 8.8704636956375E-02 -3.5293392493987E-01 1.0710803379786E+00 -1.9781070323778E+00 -7.6829855044162E-01 + 170 1.6900000000000E+00 8.5228521734165E-02 -3.4232214750048E-01 1.0512638338379E+00 -1.9848973176281E+00 -5.9041374362981E-01 + 171 1.7000000000000E+00 8.1857532403220E-02 -3.3190884513384E-01 1.0313882551623E+00 -1.9899285751245E+00 -4.1650912627035E-01 + 172 1.7100000000000E+00 7.8589681550589E-02 -3.2169452130135E-01 1.0114709916086E+00 -1.9932410813144E+00 -2.4667854087827E-01 + 173 1.7200000000000E+00 7.5422977591439E-02 -3.1167950759703E-01 9.9152902551215E-01 -1.9948760221004E+00 -8.1010574128590E-02 + 174 1.7300000000000E+00 7.2355426467216E-02 -3.0186396786518E-01 9.7157892299543E-01 -1.9948754402146E+00 8.0413336219593E-02 + 175 1.7400000000000E+00 6.9385033302185E-02 -2.9224790240445E-01 9.5163682582611E-01 -1.9932821464075E+00 2.3752021007458E-01 + 176 1.7500000000000E+00 6.6509804017551E-02 -2.8283115224812E-01 9.3171844414450E-01 -1.9901396501941E+00 3.9024311019480E-01 + 177 1.7600000000000E+00 6.3727746902412E-02 -2.7361340351444E-01 9.1183904972685E-01 -1.9854921010081E+00 5.3852108581115E-01 + 178 1.7700000000000E+00 6.1036874140891E-02 -2.6459419182126E-01 8.9201346995624E-01 -1.9793842196507E+00 6.8230198375055E-01 + 179 1.7800000000000E+00 5.8435203294826E-02 -2.5577290675696E-01 8.7225608247849E-01 -1.9718612082262E+00 8.2153920065807E-01 + 180 1.7900000000000E+00 5.5920758741501E-02 -2.4714879640142E-01 8.5258081075587E-01 -1.9629687185842E+00 9.5619137756025E-01 + 181 1.8000000000000E+00 5.3491573065949E-02 -2.3872097188814E-01 8.3300111970085E-01 -1.9527527643004E+00 1.0862288868981E+00 + 182 1.8100000000000E+00 5.1145688407437E-02 -2.3048841200836E-01 8.1353001278551E-01 -1.9412596192681E+00 1.2116235468230E+00 + 183 1.8200000000000E+00 4.8881157759756E-02 -2.2244996783547E-01 7.9418002940926E-01 -1.9285358493842E+00 1.3323507581198E+00 + 184 1.8300000000000E+00 4.6696046225181E-02 -2.1460436738102E-01 7.7496324212259E-01 -1.9146281933004E+00 1.4484016069627E+00 + 185 1.8400000000000E+00 4.4588432221699E-02 -2.0695022027038E-01 7.5589125590189E-01 -1.8995834260721E+00 1.5597708154162E+00 + 186 1.8500000000000E+00 4.2556408643479E-02 -1.9948602241731E-01 7.3697520776022E-01 -1.8834484074497E+00 1.6664502961615E+00 + 187 1.8600000000000E+00 4.0598083974621E-02 -1.9221016070966E-01 7.1822576560090E-01 -1.8662700375382E+00 1.7684446579602E+00 + 188 1.8700000000000E+00 3.8711583355897E-02 -1.8512091770152E-01 6.9965312892465E-01 -1.8480950867808E+00 1.8657680212233E+00 + 189 1.8800000000000E+00 3.6895049604747E-02 -1.7821647628587E-01 6.8126703027991E-01 -1.8289702035551E+00 1.9584334101200E+00 + 190 1.8900000000000E+00 3.5146644188525E-02 -1.7149492436197E-01 6.6307673631274E-01 -1.8089418767955E+00 2.0464613774133E+00 + 191 1.9000000000000E+00 3.3464548151192E-02 -1.6495425948253E-01 6.4509105005639E-01 -1.7880563454688E+00 2.1298788979036E+00 + 192 1.9100000000000E+00 3.1846962993640E-02 -1.5859239347738E-01 6.2731831353310E-01 -1.7663595635695E+00 2.2087170555042E+00 + 193 1.9200000000000E+00 3.0292111507914E-02 -1.5240715704846E-01 6.0976641085351E-01 -1.7438971482904E+00 2.2830121929708E+00 + 194 1.9300000000000E+00 2.8798238565660E-02 -1.4639630433116E-01 5.9244277187506E-01 -1.7207143257823E+00 2.3528057146223E+00 + 195 1.9400000000000E+00 2.7363611861144E-02 -1.4055751741655E-01 5.7535437633399E-01 -1.6968558878225E+00 2.4181432123083E+00 + 196 1.9500000000000E+00 2.5986522609259E-02 -1.3488841083007E-01 5.5850775839970E-01 -1.6723661479860E+00 2.4790748932676E+00 + 197 1.9600000000000E+00 2.4665286198991E-02 -1.2938653596269E-01 5.4190901169121E-01 -1.6472888939771E+00 2.5356555236391E+00 + 198 1.9700000000000E+00 2.3398242802821E-02 -1.2404938544920E-01 5.2556379476475E-01 -1.6216673458709E+00 2.5879437882615E+00 + 199 1.9800000000000E+00 2.2183757942631E-02 -1.1887439748990E-01 5.0947733696665E-01 -1.5955441181130E+00 2.6360021933676E+00 + 200 1.9900000000000E+00 2.1020223012692E-02 -1.1385896011180E-01 4.9365444469078E-01 -1.5689611807963E+00 2.6798970716035E+00 + 201 2.0000000000000E+00 1.9906055760358E-02 -1.0900041536524E-01 4.7809950800846E-01 -1.5419598221119E+00 2.7196984305048E+00 + 202 2.0100000000000E+00 1.8839700725129E-02 -1.0429606345245E-01 4.6281650766518E-01 -1.5145806131593E+00 2.7554796227605E+00 + 203 2.0200000000000E+00 1.7819629636791E-02 -9.9743166784438E-02 4.4780902241846E-01 -1.4868633757853E+00 2.7873170728304E+00 + 204 2.0300000000000E+00 1.6844341773353E-02 -9.5338953962790E-02 4.3308023667673E-01 -1.4588471529821E+00 2.8152902148469E+00 + 205 2.0400000000000E+00 1.5912364279554E-02 -9.1080623683866E-02 4.1863294843850E-01 -1.4305701782349E+00 2.8394814254095E+00 + 206 2.0500000000000E+00 1.5022252446731E-02 -8.6965348561842E-02 4.0446957753356E-01 -1.4020698479371E+00 2.8599756882697E+00 + 207 2.0600000000000E+00 1.4172589954875E-02 -8.2990278868151E-02 3.9059217411667E-01 -1.3733826967457E+00 2.8768603438530E+00 + 208 2.0700000000000E+00 1.3361989077717E-02 -7.9152546184770E-02 3.7700242739954E-01 -1.3445443746888E+00 2.8902249706888E+00 + 209 2.0800000000000E+00 1.2589090851725E-02 -7.5449266969028E-02 3.6370167461050E-01 -1.3155896252296E+00 2.9001612826716E+00 + 210 2.0900000000000E+00 1.1852565209902E-02 -7.1877546027777E-02 3.5069091015947E-01 -1.2865522647810E+00 2.9067629355327E+00 + 211 2.1000000000000E+00 1.1151111081309E-02 -6.8434479898925E-02 3.3797079500573E-01 -1.2574651646849E+00 2.9101252037201E+00 + 212 2.1100000000000E+00 1.0483456457232E-02 -6.5117160138399E-02 3.2554166618393E-01 -1.2283602362454E+00 2.9103448362263E+00 + 213 2.1200000000000E+00 9.8483584249774E-03 -6.1922676511149E-02 3.1340354647579E-01 -1.1992684163227E+00 2.9075199857132E+00 + 214 2.1300000000000E+00 9.2446031702210E-03 -5.8848120084760E-02 3.0155615422188E-01 -1.1702196536358E+00 2.9017500485710E+00 + 215 2.1400000000000E+00 8.6710059489323E-03 -5.5890586224235E-02 2.8999891326588E-01 -1.1412428981242E+00 2.8931353148545E+00 + 216 2.1500000000000E+00 8.1264110298397E-03 -5.3047177486877E-02 2.7873096297776E-01 -1.1123660930342E+00 2.8817768744654E+00 + 217 2.1600000000000E+00 7.6096916084515E-03 -5.0315006416576E-02 2.6775116836126E-01 -1.0836161670318E+00 2.8677765267102E+00 + 218 2.1700000000000E+00 7.1197496936417E-03 -4.7691198236638E-02 2.5705813023339E-01 -1.0550190278274E+00 2.8512365997552E+00 + 219 2.1800000000000E+00 6.6555159678170E-03 -4.5172893440502E-02 2.4665019545743E-01 -1.0265995583273E+00 2.8322596933625E+00 + 220 2.1900000000000E+00 6.2159496216885E-03 -4.2757250280019E-02 2.3652546719919E-01 -9.9838161468831E-01 2.8109485603194E+00 + 221 2.2000000000000E+00 5.8000381646738E-03 -4.0441447151059E-02 2.2668181520193E-01 -9.7038802519725E-01 2.7874059947800E+00 + 222 2.2100000000000E+00 5.4067972119572E-03 -3.8222684876344E-02 2.1711688606480E-01 -9.4264059058075E-01 2.7617346832142E+00 + 223 2.2200000000000E+00 5.0352702492347E-03 -3.6098188885532E-02 2.0782811350969E-01 -9.1516008598389E-01 2.7340370250974E+00 + 224 2.2300000000000E+00 4.6845283761723E-03 -3.4065211292781E-02 1.9881272862072E-01 -8.8796626466533E-01 2.7044149719760E+00 + 225 2.2400000000000E+00 4.3536700295986E-03 -3.2121032872090E-02 1.9006777003791E-01 -8.6107786310159E-01 2.6729699200657E+00 + 226 2.2500000000000E+00 4.0418206874539E-03 -3.0262964931009E-02 1.8159009409547E-01 -8.3451260707390E-01 2.6398025947742E+00 + 227 2.2600000000000E+00 3.7481325545072E-03 -2.8488351083284E-02 1.7337638489284E-01 -8.0828721896150E-01 2.6050129146658E+00 + 228 2.2700000000000E+00 3.4717842308493E-03 -2.6794568921173E-02 1.6542316428713E-01 -7.8241742668359E-01 2.5686998293871E+00 + 229 2.2800000000000E+00 3.2119803641614E-03 -2.5179031588304E-02 1.5772680178585E-01 -7.5691797394983E-01 2.5309612243674E+00 + 230 2.2900000000000E+00 2.9679512867472E-03 -2.3639189254148E-02 1.5028352433441E-01 -7.3180263136371E-01 2.4918938233324E+00 + 231 2.3000000000000E+00 2.7389526383080E-03 -2.2172530491189E-02 1.4308942598782E-01 -7.0708420847835E-01 2.4515930792301E+00 + 232 2.3100000000000E+00 2.5242649754274E-03 -2.0776583555984E-02 1.3614047745572E-01 -6.8277456725020E-01 2.4101530443789E+00 + 233 2.3200000000000E+00 2.3231933687214E-03 -1.9448917575476E-02 1.2943253550612E-01 -6.5888463651110E-01 2.3676662780044E+00 + 234 2.3300000000000E+00 2.1350669885921E-03 -1.8187143640007E-02 1.2296135222047E-01 -6.3542442732833E-01 2.3242237618682E+00 + 235 2.3400000000000E+00 1.9592386805112E-03 -1.6988915804565E-02 1.1672258409159E-01 -6.1240304917153E-01 2.2799148164707E+00 + 236 2.3500000000000E+00 1.7950845307437E-03 -1.5851931999866E-02 1.1071180095470E-01 -5.8982872698591E-01 2.2348270129303E+00 + 237 2.3600000000000E+00 1.6420034234052E-03 -1.4773934855003E-02 1.0492449474384E-01 -5.6770881910741E-01 2.1890460885211E+00 + 238 2.3700000000000E+00 1.4994165897265E-03 -1.3752712433434E-02 9.9356088065226E-02 -5.4604983596989E-01 2.1426558710378E+00 + 239 2.3800000000000E+00 1.3667671503830E-03 -1.2786098884187E-02 9.4001942579449E-02 -5.2485745956639E-01 2.0957382178721E+00 + 240 2.3900000000000E+00 1.2435196517301E-03 -1.1871975010221E-02 8.8857367186402E-02 -5.0413656339814E-01 2.0483729576790E+00 + 241 2.4000000000000E+00 1.1291595967604E-03 -1.1008268755958E-02 8.3917626007640E-02 -4.8389123306828E-01 2.0006378299697E+00 + 242 2.4100000000000E+00 1.0231929715781E-03 -1.0192955616015E-02 7.9177946160504E-02 -4.6412478749078E-01 1.9526084218751E+00 + 243 2.4200000000000E+00 9.2514576817581E-04 -9.4240589672737E-03 7.4633525315895E-02 -4.4483980066188E-01 1.9043581268415E+00 + 244 2.4300000000000E+00 8.3456350426317E-04 -8.6996503264653E-03 7.0279539037285E-02 -4.2603812378471E-01 1.8559581053637E+00 + 245 2.4400000000000E+00 7.5101074088066E-04 -8.0178495354843E-03 6.6111147896500E-02 -4.0772090775039E-01 1.8074772486374E+00 + 246 2.4500000000000E+00 6.7407059851474E-04 -7.3768248766636E-03 6.2123504362797E-02 -3.8988862606300E-01 1.7589821388302E+00 + 247 2.4600000000000E+00 6.0334427240186E-04 -6.7747931203178E-03 5.8311759460634E-02 -3.7254109806876E-01 1.7105370211959E+00 + 248 2.4700000000000E+00 5.3845054768284E-04 -6.2100195068755E-03 5.4671069193920E-02 -3.5567751244125E-01 1.6622037827564E+00 + 249 2.4800000000000E+00 4.7902531505410E-04 -5.6808176659450E-03 5.1196600734770E-02 -3.3929645084629E-01 1.6140419343717E+00 + 250 2.4900000000000E+00 4.2472108753699E-04 -5.1855494746767E-03 4.7883538374360E-02 -3.2339591178496E-01 1.5661085960805E+00 + 251 2.5000000000000E+00 3.7520651895314E-04 -4.7226248578139E-03 4.4727089234787E-02 -3.0797333456292E-01 1.5184584861135E+00 + 252 2.5100000000000E+00 3.3016592468049E-04 -4.2905015318261E-03 4.1722488740976E-02 -2.9302562333965E-01 1.4711439134446E+00 + 253 2.5200000000000E+00 2.8929880524288E-04 -3.8876846955234E-03 3.8865005851497E-02 -2.7854917123812E-01 1.4242147768838E+00 + 254 2.5300000000000E+00 2.5231937324581E-04 -3.5127266695696E-03 3.6149948048501E-02 -2.6453988443953E-01 1.3777185685088E+00 + 255 2.5400000000000E+00 2.1895608416211E-04 -3.1642264873008E-03 3.3572666086873E-02 -2.5099320619910E-01 1.3317003814595E+00 + 256 2.5500000000000E+00 1.8895117144916E-04 -2.8408294392521E-03 3.1128558503699E-02 -2.3790414080385E-01 1.2862029181630E+00 + 257 2.5600000000000E+00 1.6206018643583E-04 -2.5412265737847E-03 2.8813075888731E-02 -2.2526727741572E-01 1.2412665028959E+00 + 258 2.5700000000000E+00 1.3805154341336E-04 -2.2641541561957E-03 2.6621724916839E-02 -2.1307681377456E-01 1.1969291008124E+00 + 259 2.5800000000000E+00 1.1670607033894E-04 -2.0083930886933E-03 2.4550072144668E-02 -2.0132657967502E-01 1.1532263394476E+00 + 260 2.5900000000000E+00 9.7816565517456E-05 -1.7727682935673E-03 2.2593747573651E-02 -1.9001006021816E-01 1.1101915331483E+00 + 261 2.6000000000000E+00 8.1187360629182E-05 -1.5561480618892E-03 2.0748447981729E-02 -1.7912041882503E-01 1.0678557087812E+00 + 262 2.6100000000000E+00 6.6633890437644E-05 -1.3574433700496E-03 1.9009940026202E-02 -1.6865051995857E-01 1.0262476363267E+00 + 263 2.6200000000000E+00 5.3982269473916E-05 -1.1756071663840E-03 1.7374063121027E-02 -1.5859295152849E-01 9.8539386274447E-01 + 264 2.6300000000000E+00 4.3068876002626E-05 -1.0096336301499E-03 1.5836732091834E-02 -1.4894004693902E-01 9.4531874806289E-01 + 265 2.6400000000000E+00 3.3739943527935E-05 -8.5855740505562E-04 1.4393939612209E-02 -1.3968390676892E-01 9.0604450383849E-01 + 266 2.6500000000000E+00 2.5851160071999E-05 -7.2145280947983E-04 1.3041758425257E-02 -1.3081642005655E-01 8.6759123378856E-01 + 267 2.6600000000000E+00 1.9267275472602E-05 -5.9743302556248E-04 1.1776343354273E-02 -1.2232928516264E-01 8.2997697703508E-01 + 268 2.6700000000000E+00 1.3861716879640E-05 -4.8564926921110E-04 1.0593933107046E-02 -1.1421403019078E-01 7.9321775351712E-01 + 269 2.6800000000000E+00 9.5162126340516E-06 -3.8528994306319E-04 9.4908518782935E-03 -1.0646203294501E-01 7.5732761151340E-01 + 270 2.6900000000000E+00 6.1204247064436E-06 -2.9557977444797E-04 8.4635107548268E-03 -9.9064540399804E-02 7.2231867692369E-01 + 271 2.7000000000000E+00 3.5715898106727E-06 -2.1577894022943E-04 7.5084089286095E-03 -9.2012687670573E-02 6.8820120419921E-01 + 272 2.7100000000000E+00 1.7741693319294E-06 -1.4518218047052E-04 6.6221347226483E-03 -8.5297516468698E-02 6.5498362859397E-01 + 273 2.7200000000000E+00 6.3950817107885E-07 -8.3117902770427E-05 5.8013664349292E-03 -7.8909993024394E-02 6.2267262007281E-01 + 274 2.7300000000000E+00 8.5502571664075E-08 -2.8947279005480E-05 5.0428730059204E-03 -7.2841025466037E-02 5.9127313856731E-01 + 275 2.7400000000000E+00 3.6277025349434E-08 1.7936663694881E-05 4.3435145149897E-03 -6.7081480638155E-02 5.6078849026009E-01 + 276 2.7500000000000E+00 4.2187028044418E-07 5.8109956133464E-05 3.7002425115215E-03 -6.1622200353654E-02 5.3122038483365E-01 + 277 2.7600000000000E+00 1.1779304947142E-06 9.2118602748695E-05 3.1101001863818E-03 -5.6454017070388E-02 5.0256899345871E-01 + 278 2.7700000000000E+00 2.2454195617136E-06 1.2047949821446E-04 2.5702223894963E-03 -5.1567768981605E-02 4.7483300765741E-01 + 279 2.7800000000000E+00 3.5703265870939E-06 1.4368134353045E-04 2.0778354995239E-03 -4.6954314516627E-02 4.4800969875770E-01 + 280 2.7900000000000E+00 5.1033905291551E-06 1.6218556004410E-04 1.6302571514691E-03 -4.2604546243098E-02 4.2209497770143E-01 + 281 2.8000000000000E+00 6.7998319588576E-06 1.7642720008051E-04 1.2248958282871E-03 -3.8509404170294E-02 3.9708345519803E-01 + 282 2.8100000000000E+00 8.6190938988892E-06 1.8681585286050E-04 8.5925032245936E-04 -3.4659888450865E-02 3.7296850205086E-01 + 283 2.8200000000000E+00 1.0524591704802E-05 1.9373654434673E-04 5.3090907357598E-04 -3.1047071476410E-02 3.4974230965327E-01 + 284 2.8300000000000E+00 1.2483471895081E-05 1.9755062994663E-04 2.3754938797210E-04 -2.7662109370121E-02 3.2739595045434E-01 + 285 2.8400000000000E+00 1.4466379879290E-05 1.9859667878442E-04 -2.3063453520238E-05 -2.4496252874168E-02 3.0591943817479E-01 + 286 2.8500000000000E+00 1.6447236476898E-05 1.9719134854331E-04 -2.5307719369041E-04 -2.1540857636756E-02 2.8530178779958E-01 + 287 2.8600000000000E+00 1.8403023130710E-05 1.9363024984240E-04 -4.5455369697839E-04 -1.8787393901863E-02 2.6553107520436E-01 + 288 2.8700000000000E+00 2.0313575716565E-05 1.8818879909490E-04 -6.2947014135322E-04 -1.6227455602923E-02 2.4659449635825E-01 + 289 2.8800000000000E+00 2.2161386807565E-05 1.8112305909434E-04 -7.7972029828242E-04 -1.3852768868892E-02 2.2847842598500E-01 + 290 2.8900000000000E+00 2.3931416291906E-05 1.7267056629172E-04 -9.0711589472648E-04 -1.1655199945754E-02 2.1116847549794E-01 + 291 2.9000000000000E+00 2.5610910184600E-05 1.6305114413361E-04 -1.0133880515431E-03 -9.6267625432406E-03 1.9464955020976E-01 + 292 2.9100000000000E+00 2.7189227503243E-05 1.5246770163579E-04 -1.1001887925010E-03 -7.7596246133254E-03 1.7890590570881E-01 + 293 2.9200000000000E+00 2.8657675054923E-05 1.4110701651014E-04 -1.1690926182031E-03 -6.0461145689171E-03 1.6392120333558E-01 + 294 2.9300000000000E+00 3.0009349968012E-05 1.2914050232301E-04 -1.2215981395921E-03 -4.4787269535898E-03 1.4967856468580E-01 + 295 2.9400000000000E+00 3.1238989822376E-05 1.1672495894157E-04 -1.2591297652293E-03 -3.0501275701933E-03 1.3616062504795E-01 + 296 2.9500000000000E+00 3.2342830189171E-05 1.0400330596831E-04 -1.2830394374447E-03 -1.7531580820802E-03 1.2334958572471E-01 + 297 2.9600000000000E+00 3.3318469425351E-05 9.1105298501214E-05 -1.2946084116937E-03 -5.8084009586571E-04 1.1122726513408E-01 + 298 2.9700000000000E+00 3.4164740531041E-05 7.8148224962602E-05 -1.2950490743383E-03 4.7362125993468E-04 9.9775148676628E-02 + 299 2.9800000000000E+00 3.4881589895869E-05 6.5237586563375E-05 -1.2855067937209E-03 1.4168342484898E-03 8.8974437299584E-02 + 300 2.9900000000000E+00 3.5469962747265E-05 5.2467758083370E-05 -1.2670617995948E-03 2.2552179176488E-03 7.8806094718609E-02 + 301 3.0000000000000E+00 3.5931695110032E-05 3.9922629801437E-05 -1.2407310865144E-03 2.9949999576789E-03 6.9250893262846E-02 + 302 3.0100000000000E+00 3.6269412092784E-05 2.7676230193912E-05 -1.2074703360410E-03 3.6422150109003E-03 6.0289458246075E-02 + 303 3.0200000000000E+00 3.6486432301835E-05 1.5793329450011E-05 -1.1681758540675E-03 4.2027034169560E-03 5.1902310875251E-02 + 304 3.0300000000000E+00 3.6586678195794E-05 4.3300234425653E-06 -1.1236865181519E-03 4.6821103802887E-03 4.4069909646391E-02 + 305 3.0400000000000E+00 3.6574592180600E-05 -6.6657017127098E-06 -1.0747857314900E-03 5.0858855433598E-03 3.6772690213416E-02 + 306 3.0500000000000E+00 3.6455058253489E-05 -1.7153424718918E-05 -1.0222033789380E-03 5.4192829513493E-03 2.9991103703235E-02 + 307 3.0600000000000E+00 3.6233328997685E-05 -2.7099763681288E-05 -9.6661778162067E-04 5.6873613917301E-03 2.3705653445458E-02 + 308 3.0700000000000E+00 3.5914957734801E-05 -3.6477870216403E-05 -9.0865764634774E-04 5.8949850933274E-03 1.7896930095752E-02 + 309 3.0800000000000E+00 3.5505735636732E-05 -4.5266943041208E-05 -8.4890400615620E-04 6.0468247685266E-03 1.2545645155931E-02 + 310 3.0900000000000E+00 3.5011633608268E-05 -5.3451760856797E-05 -7.8789214907659E-04 6.1473589825358E-03 7.6326628826892E-03 + 311 3.1000000000000E+00 3.4438748739404E-05 -6.1022234522766E-05 -7.2611353120434E-04 6.2008758337343E-03 3.1390305680064E-03 + 312 3.1100000000000E+00 3.3793255147858E-05 -6.7972978177858E-05 -6.6401767203950E-04 6.2114749288156E-03 -9.5399278691643E-04 + 313 3.1200000000000E+00 3.3081359006916E-05 -7.4302899315636E-05 -6.0201402803016E-04 6.1830696361837E-03 -4.6649094513372E-03 + 314 3.1300000000000E+00 3.2309257589171E-05 -8.0014807375629E-05 -5.4047384290522E-04 6.1193896019401E-03 -8.0119575459724E-03 + 315 3.1400000000000E+00 3.1483102122347E-05 -8.5115040799295E-05 -4.7973197100538E-04 6.0239835115098E-03 -1.1013087228243E-02 + 316 3.1500000000000E+00 3.0608964292982E-05 -8.9613112101640E-05 -4.2008867234881E-04 5.9002220818214E-03 -1.3685938468503E-02 + 317 3.1600000000000E+00 2.9692806202411E-05 -9.3521370799033E-05 -3.6181137627437E-04 5.7513012676608E-03 -1.6047820411128E-02 + 318 3.1700000000000E+00 2.8740453611805E-05 -9.6854683767022E-05 -3.0513641232697E-04 5.5802456667059E-03 -1.8115692297375E-02 + 319 3.1800000000000E+00 2.7757572293747E-05 -9.9630132761968E-05 -2.5027070595750E-04 5.3899121073151E-03 -1.9906145951309E-02 + 320 3.1900000000000E+00 2.6749647326022E-05 -1.0186672870167E-04 -1.9739343759678E-04 5.1829934040342E-03 -2.1435389771503E-02 + 321 3.2000000000000E+00 2.5721965161179E-05 -1.0358514235145E-04 -1.4665766340034E-04 4.9620222657085E-03 -2.2719234208360E-02 + 322 3.2100000000000E+00 2.4679598305286E-05 -1.0480745102355E-04 -9.8191896112571E-05 4.7293753412249E-03 -2.3773078715294E-02 + 323 3.2200000000000E+00 2.3627392457666E-05 -1.0555690087037E-04 -5.2101645031464E-05 4.4872773891599E-03 -2.4611900131958E-02 + 324 3.2300000000000E+00 2.2569955942239E-05 -1.0585768438226E-04 -8.4709134506476E-06 4.2378055555951E-03 -2.5250242483069E-02 + 325 3.2400000000000E+00 2.1511651301722E-05 -1.0573473262587E-04 3.2636346818451E-05 3.9828937480883E-03 -2.5702208149184E-02 + 326 3.2500000000000E+00 2.0456588882665E-05 -1.0521352182729E-04 7.1174825497628E-05 3.7243370900183E-03 -2.5981450370144E-02 + 327 3.2600000000000E+00 1.9408622302430E-05 -1.0431989381129E-04 1.0711648831291E-04 3.4637964448858E-03 -2.6101167042104E-02 + 328 3.2700000000000E+00 1.8371345624078E-05 -1.0307988988654E-04 1.4044925752788E-04 3.2028029945510E-03 -2.6074095777077E-02 + 329 3.2800000000000E+00 1.7348092149909E-05 -1.0151959768082E-04 1.7117573791116E-04 2.9427628627578E-03 -2.5912510175048E-02 + 330 3.2900000000000E+00 1.6341934658617E-05 -9.9665010495679E-05 1.9931198971738E-04 2.6849617677366E-03 -2.5628217283444E-02 + 331 3.3000000000000E+00 1.5355687015651E-05 -9.7541898692548E-05 2.2488634765998E-04 2.4305696970745E-03 -2.5232556183942E-02 + 332 3.3100000000000E+00 1.4391906982081E-05 -9.5175692655038E-05 2.4793828734877E-04 2.1806455883222E-03 -2.4736397683587E-02 + 333 3.3200000000000E+00 1.3452900169136E-05 -9.2591376859439E-05 2.6851733785582E-04 1.9361420105196E-03 -2.4150145051734E-02 + 334 3.3300000000000E+00 1.2540724965637E-05 -8.9813394572095E-05 2.8668204172363E-04 1.6979098300725E-03 -2.3483735751164E-02 + 335 3.3400000000000E+00 1.1657198401427E-05 -8.6865562734587E-05 3.0249896084719E-04 1.4667028577907E-03 -2.2746644125902E-02 + 336 3.3500000000000E+00 1.0803902777679E-05 -8.3770996529812E-05 3.1604172935448E-04 1.2431824610786E-03 -2.1947885004094E-02 + 337 3.3600000000000E+00 9.9821930411895E-06 -8.0552043225412E-05 3.2739015174828E-04 1.0279221393991E-03 -2.1096018160164E-02 + 338 3.3700000000000E+00 9.1932047390248E-06 -7.7230224764027E-05 3.3662934721232E-04 8.2141204701065E-04 -2.0199153607271E-02 + 339 3.3800000000000E+00 8.4378625424945E-06 -7.3826188736391E-05 3.4384893824622E-04 6.2406346288529E-04 -1.9264957662120E-02 + 340 3.3900000000000E+00 7.7168891842009E-06 -7.0359667187500E-05 3.4914228427496E-04 4.3621319236747E-04 -1.8300659724440E-02 + 341 3.4000000000000E+00 7.0308148066210E-06 -6.6849442932416E-05 3.5260575836555E-04 2.5812790152707E-04 -1.7313059740177E-02 + 342 3.4100000000000E+00 6.3799865753804E-06 -6.3313322818904E-05 3.5433806742659E-04 9.0008369799932E-05 -1.6308536293448E-02 + 343 3.4200000000000E+00 5.7645785625453E-06 -5.9768117652469E-05 3.5443961403759E-04 -6.8006337367219E-05 -1.5293055287299E-02 + 344 3.4300000000000E+00 5.1846017645965E-06 -5.6229628216133E-05 3.5301189999910E-04 -2.1583478931153E-04 -1.4272179165616E-02 + 345 3.4400000000000E+00 4.6399142645263E-06 -5.2712637135162E-05 3.5015696981352E-04 -3.5344920192004E-04 -1.3251076635358E-02 + 346 3.4500000000000E+00 4.1302314163461E-06 -4.9230906024555E-05 3.4597689389866E-04 -4.8087155251978E-04 -1.2234532834980E-02 + 347 3.4600000000000E+00 3.6551360627037E-06 -4.5797177696931E-05 3.4057328984195E-04 -5.9816979511587E-04 -1.1226959918590E-02 + 348 3.4700000000000E+00 3.2140886796265E-06 -4.2423182886471E-05 3.3404688121297E-04 -7.0545418648795E-04 -1.0232407994811E-02 + 349 3.4800000000000E+00 2.8064374574709E-06 -3.9119651283989E-05 3.2649709236349E-04 -8.0287372047381E-04 -9.2545763953662E-03 + 350 3.4900000000000E+00 2.4314282298169E-06 -3.5896326371121E-05 3.1802167847022E-04 -8.9061267891499E-04 -8.2968252201810E-03 + 351 3.5000000000000E+00 2.0882142550042E-06 -3.2761983853537E-05 3.0871638937554E-04 -9.6888729704282E-04 -7.3621871290437E-03 + 352 3.5100000000000E+00 1.7758657815251E-06 -2.9724453229555E-05 2.9867466625305E-04 -1.0379425497453E-03 -6.4533793326832E-03 + 353 3.5200000000000E+00 1.4933793950879E-06 -2.6790642284224E-05 2.8798736977079E-04 -1.0980490571367E-03 -5.5728157551936E-03 + 354 3.5300000000000E+00 1.2396870993934E-06 -2.3966564111014E-05 2.7674253859806E-04 -1.1495001134021E-03 -4.7226193165966E-03 + 355 3.5400000000000E+00 1.0136651195235E-06 -2.1257366425190E-05 2.6502517701737E-04 -1.1926088384297E-03 -3.9046343079986E-03 + 356 3.5500000000000E+00 8.1414240155744E-07 -1.8667362854290E-05 2.5291707037967E-04 -1.2277054535747E-03 -3.1204388245504E-03 + 357 3.5600000000000E+00 6.3990878705150E-07 -1.6200065927574E-05 2.4049662720288E-04 -1.2551346822772E-03 -2.3713572212468E-03 + 358 3.5700000000000E+00 4.8972285750771E-07 -1.3858221549474E-05 2.2783874662647E-04 -1.2752532743558E-03 -1.6584725641039E-03 + 359 3.5800000000000E+00 3.6231941675248E-07 -1.1643844621824E-05 2.1501470999630E-04 -1.2884276560473E-03 -9.8263903871297E-04 + 360 3.5900000000000E+00 2.5641662679707E-07 -9.5582557130895E-06 2.0209209536587E-04 -1.2950317019535E-03 -3.4449429897546E-04 + 361 3.6000000000000E+00 1.7072275501140E-07 -7.6021183707497E-06 1.8913471358277E-04 -1.2954446322751E-03 2.5552829386671E-04 + 362 3.6100000000000E+00 1.0394256630918E-07 -5.7754770960597E-06 1.7620256492512E-04 -1.2900490292225E-03 8.1718753906151E-04 + 363 3.6200000000000E+00 5.4783310724169E-08 -4.0777955083795E-06 1.6335181477899E-04 -1.2792289769333E-03 1.3404224277034E-03 + 364 3.6300000000000E+00 2.1960352080808E-08 -2.5079948215321E-06 1.5063478756649E-04 -1.2633683172275E-03 1.8253403264792E-03 + 365 3.6400000000000E+00 4.2023895534089E-09 -1.0644921359085E-06 1.3809997724699E-04 -1.2428490254511E-03 2.2722053734769E-03 + 366 3.6500000000000E+00 2.5631609307991E-10 2.5476130945905E-07 1.2579207377032E-04 -1.2180496988691E-03 2.6814270695748E-03 + 367 3.6600000000000E+00 8.8916813853202E-09 1.4522423411147E-06 1.1375200381526E-04 -1.1893441598451E-03 3.0535491190256E-03 + 368 3.6700000000000E+00 2.8904789010502E-08 2.5308184434400E-06 1.0201698516200E-04 -1.1571001681118E-03 3.3892385099176E-03 + 369 3.6800000000000E+00 5.9122416925402E-08 3.4937110116974E-06 9.0620593244500E-05 -1.1216782416179E-03 3.6892748692143E-03 + 370 3.6900000000000E+00 9.8405175524189E-08 4.3444593076585E-06 7.9592839039702E-05 -1.0834305822284E-03 3.9545400976806E-03 + 371 3.7000000000000E+00 1.4565051133074E-07 5.0868852311454E-06 6.8960257214645E-05 -1.0427001033442E-03 4.1860082996715E-03 + 372 3.7100000000000E+00 1.9979535798840E-07 5.7250590700389E-06 5.8746003352836E-05 -9.9981955732876E-04 4.3847360285289E-03 + 373 3.7200000000000E+00 2.5981845707033E-07 6.2632661805194E-06 4.8969959701528E-05 -9.5511075796615E-04 4.5518528403902E-03 + 374 3.7300000000000E+00 3.2474234217628E-07 6.7059748777910E-06 3.9648847809889E-05 -9.0888389683623E-04 4.6885521944755E-03 + 375 3.7400000000000E+00 3.9363501728936E-07 7.0578053455123E-06 3.0796348099148E-05 -8.6143694785292E-04 4.7960826715096E-03 + 376 3.7500000000000E+00 4.6561132137204E-07 7.3234999164219E-06 2.2423224345776E-05 -8.1305515893291E-04 4.8757395584570E-03 + 377 3.7600000000000E+00 5.3983400890339E-07 7.5078944921479E-06 1.4537453402755E-05 -7.6401062530743E-04 4.9288567655902E-03 + 378 3.7700000000000E+00 6.1551454703242E-07 7.6158913761937E-06 7.1443583375807E-06 -7.1456194230353E-04 4.9567991142179E-03 + 379 3.7800000000000E+00 6.9191364954612E-07 7.6524333967064E-06 2.4674495837278E-07 -6.6495393332164E-04 4.9609549750694E-03 + 380 3.7900000000000E+00 7.6834155883738E-07 7.6224794264274E-06 -6.1549594190125E-06 -6.1541744957571E-04 4.9427292722243E-03 + 381 3.8000000000000E+00 8.4415808921467E-07 7.5309813164374E-06 -1.2062565623301E-05 -5.6616923806584E-04 4.9035368533139E-03 + 382 3.8100000000000E+00 9.1877244755464E-07 7.3828621876354E-06 -1.7479981001981E-05 -5.1741187401798E-04 4.8447962155333E-03 + 383 3.8200000000000E+00 9.9164284360620E-07 7.1829962214989E-06 -2.2413067914182E-05 -4.6933375406357E-04 4.7679236076567E-03 + 384 3.8300000000000E+00 1.0622759044515E-06 6.9361897639940E-06 -2.6869501788312E-05 -4.2210914704350E-04 4.6743274770885E-03 + 385 3.8400000000000E+00 1.1302259091503E-06 6.6471639499302E-06 -3.0858630679109E-05 -3.7589829785536E-04 4.5654032935586E-03 + 386 3.8500000000000E+00 1.1950938538540E-06 6.3205386396330E-06 -3.4391335483942E-05 -3.3084758205292E-04 4.4425287135830E-03 + 387 3.8600000000000E+00 1.2565263659354E-06 5.9608177996533E-06 -3.7479892376608E-05 -2.8708970637247E-04 4.3070591061424E-03 + 388 3.8700000000000E+00 1.3142144770419E-06 5.5723762266060E-06 -4.0137837266643E-05 -2.4474395265997E-04 4.1603234206456E-03 + 389 3.8800000000000E+00 1.3678922700380E-06 5.1594476054367E-06 -4.2379832846067E-05 -2.0391646144610E-04 4.0036203942139E-03 + 390 3.8900000000000E+00 1.4173354157919E-06 4.7261139160590E-06 -4.4221538961168E-05 -1.6470055116475E-04 3.8382150991971E-03 + 391 3.9000000000000E+00 1.4623596048628E-06 4.2762960674611E-06 -4.5679485814316E-05 -1.2717707149226E-04 3.6653358078875E-03 + 392 3.9100000000000E+00 1.5028188996469E-06 3.8137458407418E-06 -4.6770951506612E-05 -9.1414784728940E-05 3.4861711878901E-03 + 393 3.9200000000000E+00 1.5386040035973E-06 3.3420389854357E-06 -4.7513842895504E-05 -5.7470775479364E-05 3.3018677980723E-03 + 394 3.9300000000000E+00 1.5696404744032E-06 2.8645695212075E-06 -4.7926581151688E-05 -2.5390882330931E-05 3.1135278942400E-03 + 395 3.9400000000000E+00 1.5958868816428E-06 2.3845451468173E-06 -4.8027991484623E-05 4.7898490991753E-06 2.9222075242515E-03 + 396 3.9500000000000E+00 1.6173329240657E-06 1.9049837265278E-06 -4.7837197479213E-05 3.3046695517227E-05 2.7289149062589E-03 + 397 3.9600000000000E+00 1.6339975216385E-06 1.4287108244246E-06 -4.7373520487129E-05 5.9364771470138E-05 2.5346090837800E-03 + 398 3.9700000000000E+00 1.6459268785288E-06 9.5835819892088E-07 -4.6656383434441E-05 8.3738530727163E-05 2.3401988383400E-03 + 399 3.9800000000000E+00 1.6531925478650E-06 4.9636325464308E-07 -4.5705220259670E-05 1.0617126066614E-04 2.1465418601224E-03 + 400 3.9900000000000E+00 1.6558894839043E-06 4.4969361076968E-08 -4.4539389913538E-05 1.2667456708320E-04 1.9544441555533E-03 + 401 4.0000000000000E+00 1.6541341096897E-06 -3.9377298988681E-07 -4.3178095882239E-05 1.4526785600104E-04 1.7646596877288E-03 + 402 4.0100000000000E+00 1.6480623973590E-06 -8.1800424680566E-07 -4.1640310798466E-05 1.6197781235434E-04 1.5778902354646E-03 + 403 4.0200000000000E+00 1.6378279684055E-06 -1.2260531349435E-06 -3.9944706139865E-05 1.7683787763755E-04 1.3947854594003E-03 + 404 4.0300000000000E+00 1.6236002326766E-06 -1.6164333189202E-06 -3.8109587468431E-05 1.8988773112574E-04 1.2159431653420E-03 + 405 4.0400000000000E+00 1.6055625513792E-06 -1.9878394330479E-06 -3.6152834405636E-05 2.0117277186314E-04 1.0419097521663E-03 + 406 4.0500000000000E+00 1.5839104557174E-06 -2.3391425532275E-06 -3.4091846188536E-05 2.1074360894307E-04 8.7318083225364E-04 + 407 4.0600000000000E+00 1.5588499040051E-06 -2.6693851346492E-06 -3.1943491999228E-05 2.1865555665962E-04 7.1020201477841E-04 + 408 4.0700000000000E+00 1.5305955949641E-06 -2.9777754848399E-06 -2.9724066388209E-05 2.2496813898724E-04 5.5336983873075E-04 + 409 4.0800000000000E+00 1.4993693423084E-06 -3.2636818231014E-06 -2.7449249715647E-05 2.2974460498486E-04 4.0303284413707E-04 + 410 4.0900000000000E+00 1.4653985005629E-06 -3.5266259434996E-06 -2.5134073120147E-05 2.3305145320210E-04 2.5949277401821E-04 + 411 4.1000000000000E+00 1.4289144691056E-06 -3.7662765882459E-06 -2.2792888501517E-05 2.3495797182327E-04 1.2300588821323E-04 + 412 4.1100000000000E+00 1.3901512522087E-06 -3.9824425067273E-06 -2.0439342771542E-05 2.3553578968028E-04 -6.2156119710167E-06 + 413 4.1200000000000E+00 1.3493440963649E-06 -4.1750653031703E-06 -1.8086356656787E-05 2.3485844362044E-04 -1.2800206765300E-04 + 414 4.1300000000000E+00 1.3067282000253E-06 -4.3442120923715E-06 -1.5746107753537E-05 2.3300096143258E-04 -2.4222476162976E-04 + 415 4.1400000000000E+00 1.2625374913390E-06 -4.4900679814244E-06 -1.3430017560363E-05 2.3003945961584E-04 -3.4879423945827E-04 + 416 4.1500000000000E+00 1.2170034918259E-06 -4.6129284869767E-06 -1.1148742608835E-05 2.2605076083834E-04 -4.4765857350131E-04 + 417 4.1600000000000E+00 1.1703542459359E-06 -4.7131918322486E-06 -8.9121691906122E-06 2.2111202637528E-04 -5.3880156420320E-04 + 418 4.1700000000000E+00 1.1228133348875E-06 -4.7913512472090E-06 -6.7294117485373E-06 2.1530040862477E-04 -6.2224090272612E-04 + 419 4.1800000000000E+00 1.0745989658717E-06 -4.8479872594150E-06 -4.6088146386623E-06 2.0869272173084E-04 -6.9802629582907E-04 + 420 4.1900000000000E+00 1.0259231341932E-06 -4.8837599949632E-06 -2.5579570576647E-06 2.0136513001983E-04 -7.6623755929840E-04 + 421 4.2000000000000E+00 9.7699086982340E-07 -4.8994015940151E-06 -5.8366103316260E-07 1.9339285773597E-04 -8.2698270196929E-04 + 422 4.2100000000000E+00 9.2799955118179E-07 -4.8957086626616E-06 1.3079978006354E-06 1.8484991567867E-04 -8.8039598826562E-04 + 423 4.2200000000000E+00 8.7913829947593E-07 -4.8735348898027E-06 3.1116767954383E-06 1.7580884889190E-04 -9.2663600618606E-04 + 424 4.2300000000000E+00 8.3058744483609E-07 -4.8337837985830E-06 4.8227504459762E-06 1.6634050324920E-04 -9.6588373743573E-04 + 425 4.2400000000000E+00 7.8251806096681E-07 -4.7774016404085E-06 6.4372922921619E-06 1.5651381032989E-04 -9.9834063362583E-04 + 426 4.2500000000000E+00 7.3509157567347E-07 -4.7053705354274E-06 7.9520548234920E-06 1.4639559327106E-04 -1.0242267216099E-03 + 427 4.2600000000000E+00 6.8845944334458E-07 -4.6187017640718E-06 9.3644474514748E-06 1.3605038959968E-04 -1.0437787208082E-03 + 428 4.2700000000000E+00 6.4276288670591E-07 -4.5184293270113E-06 1.0672512877013E-05 1.2554029390067E-04 -1.0572481990734E-03 + 429 4.2800000000000E+00 5.9813270163598E-07 -4.4056037463279E-06 1.1874901967656E-05 1.1492481869256E-04 -1.0648997634762E-03 + 430 4.2900000000000E+00 5.5468912004527E-07 -4.2812860867763E-06 1.2970847243652E-05 1.0426077219202E-04 -1.0670092833782E-03 + 431 4.3000000000000E+00 5.1254173496350E-07 -4.1465423092073E-06 1.3960135395187E-05 9.3602155154274E-05 -1.0638621724449E-03 + 432 4.3100000000000E+00 4.7178947778861E-07 -4.0024378484821E-06 1.4843078685115E-05 8.3000073359602E-05 -1.0557517075900E-03 + 433 4.3200000000000E+00 4.3252064938299E-07 -3.8500325070865E-06 1.5620485648725E-05 7.2502667193139E-05 -1.0429774073028E-03 + 434 4.3300000000000E+00 3.9481300129894E-07 -3.6903756594110E-06 1.6293631221849E-05 6.2155057456222E-05 -1.0258434702430E-03 + 435 4.3400000000000E+00 3.5873386216791E-07 -3.5245017068377E-06 1.6864226197465E-05 5.1999305568283E-05 -1.0046572616504E-03 + 436 4.3500000000000E+00 3.2434030910331E-07 -3.3534259032699E-06 1.7334386639320E-05 4.2074389657850E-05 -9.7972787840493E-04 + 437 4.3600000000000E+00 2.9167937891838E-07 -3.1781404436103E-06 1.7706602918288E-05 3.2416194008928E-05 -9.5136476809750E-04 + 438 4.3700000000000E+00 2.6078831687439E-07 -2.9996108685242E-06 1.7983708745047E-05 2.3057512060537E-05 -9.1987641717950E-04 + 439 4.3800000000000E+00 2.3169485957193E-07 -2.8187728053051E-06 1.8168850444808E-05 1.4028062494144E-05 -8.8556911526777E-04 + 440 4.3900000000000E+00 2.0441754990780E-07 -2.6365289722758E-06 1.8265456194658E-05 5.3545169380848E-06 -8.4874577817900E-04 + 441 4.4000000000000E+00 1.7896607909149E-07 -2.4537465262218E-06 1.8277205839511E-05 -2.9394606702352E-06 -8.0970485291309E-04 + 442 4.4100000000000E+00 1.5534165428481E-07 -2.2712546974275E-06 1.8208001069277E-05 -1.0833164183511E-05 -7.6873929129090E-04 + 443 4.4200000000000E+00 1.3353738953138E-07 -2.0898427019966E-06 1.8061936006412E-05 -1.8308785480207E-05 -7.2613559089067E-04 + 444 4.4300000000000E+00 1.1353871343673E-07 -1.9102579805064E-06 1.7843268726321E-05 -2.5351345498364E-05 -6.8217291987577E-04 + 445 4.4400000000000E+00 9.5323795915831E-08 -1.7332046870775E-06 1.7556393236486E-05 -3.1948616754549E-05 -6.3712230456607E-04 + 446 4.4500000000000E+00 7.8863987263195E-08 -1.5593424663158E-06 1.7205812386293E-05 -3.8091038210721E-05 -5.9124589354074E-04 + 447 4.4600000000000E+00 6.4124266866819E-08 -1.3892855062796E-06 1.6796111763072E-05 -4.3771623251137E-05 -5.4479629677145E-04 + 448 4.4700000000000E+00 5.1063703954746E-08 -1.2236018247697E-06 1.6331934265429E-05 -4.8985860978255E-05 -4.9801598711698E-04 + 449 4.4800000000000E+00 3.9635919647540E-08 -1.0628128277506E-06 1.5817955996610E-05 -5.3731612445145E-05 -4.5113678082527E-04 + 450 4.4900000000000E+00 2.9789554556925E-08 -9.0739309353129E-07 1.5258863074065E-05 -5.8009001724699E-05 -4.0437938226811E-04 + 451 4.5000000000000E+00 2.1468739130227E-08 -7.5777037747217E-07 1.4659329448895E-05 -6.1820302507495E-05 -3.5795299314280E-04 + 452 4.5100000000000E+00 1.4613558083269E-08 -6.1432584652849E-07 1.4023996144933E-05 -6.5169821863607E-05 -3.1205499408188E-04 + 453 4.5200000000000E+00 9.1605163179659E-09 -4.7739450459904E-07 1.3357451418651E-05 -6.8063780338807E-05 -2.6687068346156E-04 + 454 4.5300000000000E+00 5.0429975458954E-09 -3.4726581338190E-07 1.2664212232071E-05 -7.0510190114523E-05 -2.2257308027445E-04 + 455 4.5400000000000E+00 2.1917137742454E-09 -2.2418449493323E-07 1.1948707050100E-05 -7.2518731860514E-05 -1.7932278852647E-04 + 456 4.5500000000000E+00 5.3515120225579E-10 -1.0835149680195E-07 1.1215259638152E-05 -7.4100629514435E-05 -1.3726791423013E-04 + 457 4.5600000000000E+00 2.2899938158366E-16 7.4886115989308E-11 1.0468074348354E-05 -7.5268525584863E-05 -9.6544041591059E-05 + 458 4.5700000000000E+00 5.1157524206084E-10 1.0097774876589E-07 9.7112225814047E-06 -7.6036356135129E-05 -5.7274260233920E-05 + 459 4.5800000000000E+00 1.9942248567383E-09 1.9428018135984E-07 8.9486303521853E-06 -7.6419225499146E-05 -1.9569240347976E-05 + 460 4.5900000000000E+00 4.3717208057623E-09 2.7994376323326E-07 8.1840673580973E-06 -7.6433283460352E-05 1.6472641528369E-05 + 461 4.6000000000000E+00 7.5676364201263E-09 3.5796694694396E-07 7.4211370823418E-06 -7.6095602764118E-05 5.0765134416708E-05 + 462 4.6100000000000E+00 1.1505708049209E-08 4.2838335015571E-07 6.6632681277896E-06 -7.5424058620275E-05 8.3233902660566E-05 + 463 4.6200000000000E+00 1.6110175081493E-08 4.9125997474955E-07 5.9137068712924E-06 -7.4437211424114E-05 1.1381627577180E-04 + 464 4.6300000000000E+00 2.1306107077168E-08 5.4669534538265E-07 5.1755111172161E-06 -7.3154190882291E-05 1.4246096260465E-04 + 465 4.6400000000000E+00 2.7019708814339E-08 5.9481759956612E-07 4.4515449847979E-06 -7.1594583965527E-05 1.6912773192761E-04 + 466 4.6500000000000E+00 3.3178604922428E-08 6.3578253556330E-07 3.7444749287811E-06 -6.9778326486717E-05 1.9378706246147E-04 + 467 4.6600000000000E+00 3.9712109655573E-08 6.6977160817762E-07 3.0567667054277E-06 -6.7725597035258E-05 2.1641976403641E-04 + 468 4.6700000000000E+00 4.6551471184676E-08 6.9698992063487E-07 2.3906835039337E-06 -6.5456716271787E-05 2.3701657502116E-04 + 469 4.6800000000000E+00 5.3630097397611E-08 7.1766419598716E-07 1.7482850258791E-06 -6.2992049906944E-05 2.5557773700022E-04 + 470 4.6900000000000E+00 6.0883764869187E-08 7.3204072677488E-07 1.1314274470408E-06 -6.0351915018597E-05 2.7211254782854E-04 + 471 4.7000000000000E+00 6.8250801383186E-08 7.4038335988279E-07 5.4176440044503E-07 -5.7556492689877E-05 2.8663890117690E-04 + 472 4.7100000000000E+00 7.5672252235760E-08 7.4297147431817E-07 -1.9251254859374E-08 -5.4625744157712E-05 2.9918280921620E-04 + 473 4.7200000000000E+00 8.3092027022649E-08 7.4009797661328E-07 -5.5036485677579E-07 -5.1579331596471E-05 3.0977791273319E-04 + 474 4.7300000000000E+00 9.0457022848343E-08 7.3206735024885E-07 -1.0505165533098E-06 -4.8436545044639E-05 3.1846498548614E-04 + 475 4.7400000000000E+00 9.7717231637446E-08 7.1919371790835E-07 -1.5188372409627E-06 -4.5216233170146E-05 3.2529142785224E-04 + 476 4.7500000000000E+00 1.0482582748457E-07 7.0179895416299E-07 -1.9546438320929E-06 -4.1936739408241E-05 3.3031075688699E-04 + 477 4.7600000000000E+00 1.1173923350954E-07 6.8021086446046E-07 -2.3574339032218E-06 -3.8615843893113E-05 3.3358209680546E-04 + 478 4.7700000000000E+00 1.1841717352625E-07 6.5476139429353E-07 -2.7268797842731E-06 -3.5270709426163E-05 3.3516966451120E-04 + 479 4.7800000000000E+00 1.2482270455013E-07 6.2578491683052E-07 -3.0628221439306E-06 -3.1917833223943E-05 3.3514226019674E-04 + 480 4.7900000000000E+00 1.3092223195801E-07 5.9361659334788E-07 -3.3652631234509E-06 -2.8573003978479E-05 3.3357276309073E-04 + 481 4.8000000000000E+00 1.3668551055275E-07 5.5859077841961E-07 -3.6343590303101E-06 -2.5251263021004E-05 3.3053762751548E-04 + 482 4.8100000000000E+00 1.4208562835386E-07 5.2103952552757E-07 -3.8704127127953E-06 -2.1966871345353E-05 3.2611639192858E-04 + 483 4.8200000000000E+00 1.4709897604681E-07 4.8129116759940E-07 -4.0738656251878E-06 -1.8733281395016E-05 3.2039119654577E-04 + 484 4.8300000000000E+00 1.5170520377590E-07 4.3966895386620E-07 -4.2452895724320E-06 -1.5563112890872E-05 3.1344630598345E-04 + 485 4.8400000000000E+00 1.5588716341378E-07 3.9648980230338E-07 -4.3853783258655E-06 -1.2468134297621E-05 3.0536765166812E-04 + 486 4.8500000000000E+00 1.5963083923770E-07 3.5206312602957E-07 -4.4949390471172E-06 -9.4592484849619E-06 2.9624238520671E-04 + 487 4.8600000000000E+00 1.6292526768042E-07 3.0668972438520E-07 -4.5748835087134E-06 -6.5464822438310E-06 2.8615844083032E-04 + 488 4.8700000000000E+00 1.6576244591779E-07 2.6066079814381E-07 -4.6262193716213E-06 -3.7389809694973E-06 2.7520412312946E-04 + 489 4.8800000000000E+00 1.6813723128167E-07 2.1425703349766E-07 -4.6500413558341E-06 -1.0450069375890E-06 2.6346770668020E-04 + 490 4.8900000000000E+00 1.7004723174724E-07 1.6774776121838E-07 -4.6475223455306E-06 1.5280587521760E-06 2.5103704959348E-04 + 491 4.9000000000000E+00 1.7149268891152E-07 1.2139023452206E-07 -4.6199046866681E-06 3.9737098925578E-06 2.3799923434086E-04 + 492 4.9100000000000E+00 1.7247635382994E-07 7.5428975130048E-08 -4.5684914669578E-06 6.2863057257823E-06 2.2444022229723E-04 + 493 4.9200000000000E+00 1.7300335634681E-07 3.0095198495443E-08 -4.4946378564538E-06 8.4610582356847E-06 2.1044452564435E-04 + 494 4.9300000000000E+00 1.7308107026511E-07 -1.4393652034629E-08 -4.3997427439426E-06 1.0494015967472E-05 1.9609490707063E-04 + 495 4.9400000000000E+00 1.7271897335531E-07 -5.7834304246042E-08 -4.2852404390245E-06 1.2382045129052E-05 1.8147209473173E-04 + 496 4.9500000000000E+00 1.7192850337753E-07 -1.0003797806107E-07 -4.1525925418980E-06 1.4122807959438E-05 1.6665451668356E-04 + 497 4.9600000000000E+00 1.7072291293379E-07 -1.4083060927735E-07 -4.0032801889176E-06 1.5714738470159E-05 1.5171806279222E-04 + 498 4.9700000000000E+00 1.6911712106499E-07 -1.8005300994077E-07 -3.8387964344521E-06 1.7157015939988E-05 1.3673586279133E-04 + 499 4.9800000000000E+00 1.6712756329205E-07 -2.1756095569995E-07 -3.6606388863879E-06 1.8449536276445E-05 1.2177808477370E-04 + 500 4.9900000000000E+00 1.6477204311371E-07 -2.5322518892139E-07 -3.4703027760553E-06 1.9592881561070E-05 1.0691176014969E-04 + 501 5.0000000000000E+00 1.6206958202970E-07 -2.8693136364639E-07 -3.2692742215656E-06 2.0588287834424E-05 9.2200624992179E-05 + 502 5.0100000000000E+00 1.5904027019841E-07 -3.1857992552503E-07 -3.0590238070674E-06 2.1437611369304E-05 7.7704981698271E-05 + 503 5.0200000000000E+00 1.5570512082262E-07 -3.4808592142746E-07 -2.8410006360944E-06 2.2143293895147E-05 6.3481585305332E-05 + 504 5.0300000000000E+00 1.5208592467143E-07 -3.7537875752923E-07 -2.6166266215574E-06 2.2708326547619E-05 4.9583546651532E-05 + 505 5.0400000000000E+00 1.4820510707008E-07 -4.0040190236728E-07 -2.3872911296530E-06 2.3136212906766E-05 3.6060255842211E-05 + 506 5.0500000000000E+00 1.4408559054915E-07 -4.2311253407164E-07 -2.1543461205187E-06 2.3430931706107E-05 2.2957329420544E-05 + 507 5.0600000000000E+00 1.3975065903486E-07 -4.4348114376265E-07 -1.9191015549611E-06 2.3596898736770E-05 1.0316562866375E-05 + 508 5.0700000000000E+00 1.3522382590740E-07 -4.6149109488143E-07 -1.6828211700271E-06 2.3638928382395E-05 -1.8241184517063E-06 + 509 5.0800000000000E+00 1.3052870932308E-07 -4.7713814157169E-07 -1.4467187583796E-06 2.3562195509694E-05 -1.3430658477840E-05 + 510 5.0900000000000E+00 1.2568891025068E-07 -4.9042991160895E-07 -1.2119547298912E-06 2.3372196964641E-05 -2.4472807987984E-05 + 511 5.1000000000000E+00 1.2072789530947E-07 -5.0138535620232E-07 -9.7963303675111E-07 2.3074713079155E-05 -3.4923770963793E-05 + 512 5.1100000000000E+00 1.1566888815403E-07 -5.1003417395441E-07 -7.5079859467515E-07 2.2675770080200E-05 -4.4760486322959E-05 + 513 5.1200000000000E+00 1.1053476449897E-07 -5.1641620808566E-07 -5.2643499009253E-07 2.2181602754026E-05 -5.3963589399336E-05 + 514 5.1300000000000E+00 1.0534795242303E-07 -5.2058082056512E-07 -3.0746252941532E-07 2.1598620367368E-05 -6.2519932845525E-05 + 515 5.1400000000000E+00 1.0013034217504E-07 -5.2258625559693E-07 -9.4736762266833E-08 2.0933369356196E-05 -7.0418905755270E-05 + 516 5.1500000000000E+00 9.4903200292840E-08 -5.2249898509828E-07 1.1095271674995E-07 2.0192503426535E-05 -7.7653710465784E-05 + 517 5.1600000000000E+00 8.9687089074662E-08 -5.2039303950519E-07 3.0888315660940E-07 1.9382702829006E-05 -8.4211136786075E-05 + 518 5.1700000000000E+00 8.4501796161126E-08 -5.1634934303960E-07 4.9839910739860E-07 1.8510698878800E-05 -9.0086187656359E-05 + 519 5.1800000000000E+00 7.9366268853558E-08 -5.1045503941860E-07 6.7891267465125E-07 1.7583152077293E-05 -9.5288495542508E-05 + 520 5.1900000000000E+00 7.4298553540561E-08 -5.0280280922821E-07 8.4990312509839E-07 1.6607022144777E-05 -9.9807269760031E-05 + 521 5.2000000000000E+00 6.9315745489854E-08 -4.9349020663139E-07 1.0109167972506E-06 1.5589047639492E-05 -1.0365624229057E-04 + 522 5.2100000000000E+00 6.4433943433438E-08 -4.8261899366981E-07 1.1615647837340E-06 1.4536101750107E-05 -1.0668021014405E-04 + 523 5.2200000000000E+00 5.9668209130859E-08 -4.7029447223966E-07 1.3015278698610E-06 1.3453892152803E-05 -1.0925285511019E-04 + 524 5.2300000000000E+00 5.5032536745816E-08 -4.5662484721742E-07 1.4305487981907E-06 1.2348315495650E-05 -1.1149910165614E-04 + 525 5.2400000000000E+00 5.0539827013660E-08 -4.4172059378903E-07 1.5484427978174E-06 1.1226767975738E-05 -1.1430732472086E-04 + 526 5.2500000000000E+00 4.6201866436911E-08 -4.2569382994574E-07 1.6550546441255E-06 1.0093297680912E-05 -1.1586649184300E-04 + 527 5.2600000000000E+00 4.2029314797304E-08 -4.0865772500204E-07 1.7502968651695E-06 8.9534961118780E-06 -1.1501695118054E-04 + 528 5.2700000000000E+00 3.8031697744106E-08 -3.9072579154267E-07 1.8341284850172E-06 7.7992309611824E-06 -1.0900995683392E-04 + 529 5.2800000000000E+00 3.4217404082395E-08 -3.7201175252824E-07 1.9066325567192E-06 6.6602348689109E-06 -1.0248491835833E-04 + 530 5.2900000000000E+00 3.0593689796362E-08 -3.5262868512932E-07 1.9679536930143E-06 5.5640308220428E-06 -1.0089316733208E-04 + 531 5.3000000000000E+00 2.7166687139602E-08 -3.3268922850738E-07 2.0181219384375E-06 4.5726069097233E-06 -1.1021805442650E-04 + 532 5.3100000000000E+00 2.3941417953709E-08 -3.1230257078419E-07 2.0574365285453E-06 3.6121038959968E-06 -1.2634874981982E-04 + 533 5.3200000000000E+00 2.0921812201779E-08 -2.9157487935963E-07 2.0863171113048E-06 2.5291037122300E-06 -1.3758527917053E-04 + 534 5.3300000000000E+00 1.8110731191971E-08 -2.7061008710179E-07 2.1058388218173E-06 1.1788244423796E-06 -1.3497853009327E-04 + 535 5.3400000000000E+00 1.5509994442313E-08 -2.4951248494997E-07 2.1158373087327E-06 -3.8431072736680E-07 -1.1306336162260E-04 + 536 5.3500000000000E+00 1.3120410472121E-08 -2.2838988177477E-07 2.1128716451737E-06 -1.6754946240811E-06 -7.3307074876541E-05 + 537 5.3600000000000E+00 1.0941874891472E-08 -2.0733511564415E-07 2.0950001869168E-06 -2.3705987896701E-06 -2.0350033591651E-05 + 538 5.3700000000000E+00 8.9734583313283E-09 -1.8641995869890E-07 2.0599070667153E-06 -2.2313144538584E-06 3.9644405221822E-05 + 539 5.3800000000000E+00 7.2126244210379E-09 -1.6579380067613E-07 2.0248756086060E-06 -1.7132140881949E-06 6.0272539240771E-05 + 540 5.3900000000000E+00 5.6564366918718E-09 -1.4553950935344E-07 1.9983783174265E-06 -1.2859211183696E-06 1.4941652145019E-05 + 541 5.4000000000000E+00 4.3015605973097E-09 -1.2592464027824E-07 1.9937667421163E-06 -1.2732367372749E-06 -1.3379355671290E-04 + 542 5.4100000000000E+00 3.1437463730403E-09 -1.0655775170044E-07 1.9856189003378E-06 -2.7013231159141E-06 -3.2667057733097E-04 + 543 5.4200000000000E+00 2.1783068178851E-09 -8.7318444614341E-08 1.9518788514054E-06 -6.1438858301921E-06 -5.1139268940989E-04 + 544 5.4300000000000E+00 1.3949513724961E-09 -6.7948180474695E-08 1.8697152868545E-06 -1.2329207577603E-05 -6.2811080105596E-04 + 545 5.4400000000000E+00 7.9315141160048E-10 -4.9319942641602E-08 1.7220815578159E-06 -1.9878033813438E-05 -6.3906672668722E-04 + 546 5.4500000000000E+00 3.6884136016365E-10 -3.2551861409292E-08 1.5013104900347E-06 -2.6893563608503E-05 -5.2608692268020E-04 + 547 5.4600000000000E+00 1.1663926729099E-10 -1.8755959564449E-08 1.2029117031998E-06 -3.1405961147770E-05 -2.7717709114935E-04 + 548 5.4700000000000E+00 7.3220254443294E-12 -8.5481751853887E-09 8.5244932903759E-07 -3.2312837703632E-05 6.5932038219893E-05 + 549 5.4800000000000E+00 -1.4506905674577E-11 -1.8327381617769E-09 5.0673807352928E-07 -2.9781867632440E-05 4.0663620619005E-04 + 550 5.4900000000000E+00 1.1065059939086E-12 1.6293767220058E-09 2.1690987515593E-07 -2.4172365237800E-05 6.5775490910960E-04 + 551 5.5000000000000E+00 7.1957896452494E-12 2.3518542870603E-09 2.9441340774737E-08 -1.6285413000202E-05 7.4067484079938E-04 + 552 5.5100000000000E+00 7.4293793985358E-12 1.5030020061227E-09 -7.2212124956044E-08 -8.0196718629374E-06 6.9033843815550E-04 + 553 5.5200000000000E+00 8.6533695138881E-13 1.1073230934656E-10 -1.0123463780415E-07 -9.7319558313507E-07 5.3589608624898E-04 + 554 5.5300000000000E+00 2.9094155402658E-13 -5.3409833506878E-10 -8.4400018129776E-08 2.8385266121138E-06 3.2828187073061E-04 + 555 5.5400000000000E+00 1.5483874123784E-13 -6.0859023376677E-10 -4.2244187823544E-08 4.0753078363853E-06 1.1388939286389E-04 + 556 5.5500000000000E+00 2.7783393297853E-15 -2.8916942923655E-10 3.1409753513902E-09 3.4327833373741E-06 -6.1834036281783E-05 + 557 5.5600000000000E+00 -3.2674499575917E-13 -3.7603529568553E-11 2.7811752151663E-08 2.0804163866073E-06 -1.5028577091524E-04 + 558 5.5700000000000E+00 -5.5459193516679E-13 3.2451173920012E-11 2.8363711654801E-08 6.8548792024475E-07 -1.5264319251038E-04 + 559 5.5800000000000E+00 -3.3881611106834E-13 3.2628912663700E-11 1.4969941699027E-08 -4.7451193984815E-07 -1.0263777543924E-04 + 560 5.5900000000000E+00 0.0000000000000E+00 3.3767728001276E-12 -1.5146449349685E-10 -1.0794043582871E-06 -3.7823763989778E-05 + 561 5.6000000000000E+00 0.0000000000000E+00 9.4717537816936E-12 -4.4143663816171E-09 -1.0080109000333E-06 4.2437295910045E-06 + 562 5.6100000000000E+00 0.0000000000000E+00 6.9662963351447E-12 -4.1210448793789E-09 -5.4052628710934E-07 2.9369782110673E-05 + 563 5.6200000000000E+00 0.0000000000000E+00 6.4376046665684E-13 -8.4454519955145E-10 4.3906453208343E-08 3.5769618267005E-05 + 564 5.6300000000000E+00 0.0000000000000E+00 -2.1551929639570E-12 4.4574152860536E-11 2.5561755488592E-07 2.9637142361316E-05 + 565 5.6400000000000E+00 0.0000000000000E+00 -2.4855988871580E-12 3.0269239343047E-10 2.4329370313615E-07 1.4933667124808E-05 + 566 5.6500000000000E+00 0.0000000000000E+00 -1.0001719040109E-12 1.9056769714665E-10 9.5252139955905E-08 -1.5924071087034E-06 + 567 5.6600000000000E+00 0.0000000000000E+00 1.4821343005824E-13 8.1242027002945E-11 -1.8517813829540E-08 -1.0717822194258E-05 + 568 5.6700000000000E+00 0.0000000000000E+00 2.7770226048885E-13 8.5577920031169E-11 -4.1863621084831E-08 -1.0419544859972E-05 + 569 5.6800000000000E+00 0.0000000000000E+00 1.8921645101118E-13 4.5526829078417E-11 -3.0421544755365E-08 -5.1597280225100E-06 + 570 5.6900000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -3.7215453959010E-12 -3.3183164470669E-09 1.0926862840118E-06 + 571 5.7000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -2.1005719960218E-11 7.1960930428364E-10 2.5512843889968E-06 + 572 5.7100000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -1.9594589014840E-11 2.1945084948266E-09 2.1582928443099E-06 + 573 5.7200000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -4.9817466165161E-12 1.0578117466502E-09 5.8187815913417E-07 + 574 5.7300000000000E+00 0.0000000000000E+00 0.0000000000000E+00 1.7465650850184E-12 7.5411678426017E-10 -2.1826975260581E-07 + 575 5.7400000000000E+00 0.0000000000000E+00 0.0000000000000E+00 2.5139549233218E-12 7.0412692791175E-10 -3.6224914214192E-07 + 576 5.7500000000000E+00 0.0000000000000E+00 0.0000000000000E+00 1.4190691964767E-12 3.1139892215040E-10 -2.2484137455386E-07 + 577 5.7600000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -4.1845701242275E-14 -8.4479338359746E-11 -2.0837694360313E-08 + 578 5.7700000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -1.3088478506061E-13 -1.9364319184594E-10 7.8288905340933E-09 + 579 5.7800000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -1.1480437022639E-13 -1.5562081533134E-10 1.6871756921309E-08 + 580 5.7900000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -1.9141196533226E-14 -2.4564506180686E-11 7.1371701670775E-09 + 581 5.8000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 1.9250975743002E-11 7.0100500150980E-09 + 582 5.8100000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 2.4572052754407E-11 6.0357710457226E-09 + 583 5.8200000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 1.2523814562574E-11 2.3664629010087E-09 + 584 5.8300000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -6.8751033536732E-13 -9.3582002228989E-10 + 585 5.8400000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -1.7765994132252E-12 -1.7538817581140E-09 + 586 5.8500000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -1.4821184587610E-12 -1.3324356477270E-09 + 587 5.8600000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -2.0443503404030E-13 -1.6381191710057E-10 + 588 5.8700000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 5.0335789862651E-14 1.9424153136281E-10 + 589 5.8800000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 6.5265402948415E-14 2.3622022618044E-10 + 590 5.8900000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 3.4364634209576E-14 1.1985136279837E-10 + 591 5.9000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -7.8061296565361E-12 + 592 5.9100000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -2.0675473604723E-11 + 593 5.9200000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -1.7632119695098E-11 + 594 5.9300000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -3.2663318280309E-12 + 595 5.9400000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 8.3868060024559E-13 + 596 5.9500000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 1.1491600165116E-12 + 597 5.9600000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 6.6541701479568E-13 + 598 5.9700000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -8.1227092968016E-15 + 599 5.9800000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -2.9313981203294E-14 + 600 5.9900000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -2.8026838005393E-14 + 1 0.0000000000000E+00 8.6492087511576E-03 7.5898950798268E+01 1.8182964717041E+04 + 2 1.0000000000000E-02 8.6685331430122E-03 5.7548082370848E+01 1.3844112022512E+04 + 3 2.0000000000000E-02 8.7265246887720E-03 4.3586713328548E+01 1.0610597434208E+04 + 4 3.0000000000000E-02 8.8232384369704E-03 3.2839757225619E+01 8.1612268195679E+03 + 5 4.0000000000000E-02 8.9587658769047E-03 2.4550591844940E+01 6.2914344955091E+03 + 6 5.0000000000000E-02 9.1332345557351E-03 1.8181318747892E+01 4.8599856052453E+03 + 7 6.0000000000000E-02 9.3468075437353E-03 1.3318088324809E+01 3.7624359065834E+03 + 8 7.0000000000000E-02 9.5996827507556E-03 9.6360345233155E+00 2.9200893248911E+03 + 9 8.0000000000000E-02 9.8920920969573E-03 6.8783634318632E+00 2.2731936239226E+03 + 10 9.0000000000000E-02 1.0224300541455E-02 4.8415521791725E+00 1.7761919148744E+03 + 11 1.0000000000000E-01 1.0596604973079E-02 3.3641775581878E+00 1.3942558689869E+03 + 12 1.1000000000000E-01 1.1009332968024E-02 2.3182557500211E+00 1.1007057721649E+03 + 13 1.2000000000000E-01 1.1462841419657E-02 1.6024416906498E+00 8.7507203208413E+02 + 14 1.3000000000000E-01 1.1957515046225E-02 1.1366493180986E+00 7.0163026657095E+02 + 15 1.4000000000000E-01 1.2493764782630E-02 8.5777485969639E-01 5.6828980011358E+02 + 16 1.5000000000000E-01 1.3072026062808E-02 7.1628473524584E-01 4.6574760562645E+02 + 17 1.6000000000000E-01 1.3692756999557E-02 6.7348603737343E-01 3.8684253830092E+02 + 18 1.7000000000000E-01 1.4356436468958E-02 6.9933901406702E-01 3.2606125463045E+02 + 19 1.8000000000000E-01 1.5063562106716E-02 7.7070182241027E-01 2.7915936587647E+02 + 20 1.9000000000000E-01 1.5814648223932E-02 8.6992083583428E-01 2.4287037940507E+02 + 21 2.0000000000000E-01 1.6610223649912E-02 9.8369718922413E-01 2.1468170287545E+02 + 22 2.1000000000000E-01 1.7450829509682E-02 1.1021740368940E+00 1.9266204058085E+02 + 23 2.2000000000000E-01 1.8337016943899E-02 1.2182007197101E+00 1.7532831560770E+02 + 24 2.3000000000000E-01 1.9269344778762E-02 1.3267401671993E+00 1.6154308502927E+02 + 25 2.4000000000000E-01 2.0248377153498E-02 1.4243938149977E+00 1.5043550162417E+02 + 26 2.5000000000000E-01 2.1274681112826E-02 1.5090235409282E+00 1.4134042574400E+02 + 27 2.6000000000000E-01 2.2348824171650E-02 1.5794530552868E+00 1.3375147982320E+02 + 28 2.7000000000000E-01 2.3471371859025E-02 1.6352330425239E+00 1.2728477940860E+02 + 29 2.8000000000000E-01 2.4642885248216E-02 1.6764563128715E+00 1.2165083517203E+02 + 30 2.9000000000000E-01 2.5863918479405E-02 1.7036117651392E+00 1.1663273414796E+02 + 31 3.0000000000000E-01 2.7135016281310E-02 1.7174687334530E+00 1.1206918444468E+02 + 32 3.1000000000000E-01 2.8456711497715E-02 1.7189856176794E+00 1.0784135433519E+02 + 33 3.2000000000000E-01 2.9829522624566E-02 1.7092382559428E+00 1.0386268061360E+02 + 34 3.3000000000000E-01 3.1253951363016E-02 1.6893644320109E+00 1.0007099773270E+02 + 35 3.4000000000000E-01 3.2730480193438E-02 1.6605215144285E+00 9.6422475144848E+01 + 36 3.5000000000000E-01 3.4259569975168E-02 1.6238546966536E+00 9.2886959127906E+01 + 37 3.6000000000000E-01 3.5841657576397E-02 1.5804737229338E+00 8.9444403132058E+01 + 38 3.7000000000000E-01 3.7477153538350E-02 1.5314363547450E+00 8.6082140650899E+01 + 39 3.8000000000000E-01 3.9166439777625E-02 1.4777371531793E+00 8.2792809666863E+01 + 40 3.9000000000000E-01 4.0909867330300E-02 1.4203004222736E+00 7.9572780611711E+01 + 41 4.0000000000000E-01 4.2707754141165E-02 1.3599763805148E+00 7.6420973029725E+01 + 42 4.1000000000000E-01 4.4560382901260E-02 1.2975398090408E+00 7.3337971859465E+01 + 43 4.2000000000000E-01 4.6467998936689E-02 1.2336905723784E+00 7.0325374169284E+01 + 44 4.3000000000000E-01 4.8430808151525E-02 1.1690555272853E+00 6.7385312627638E+01 + 45 4.4000000000000E-01 5.0448975027512E-02 1.1041914327081E+00 6.4520113988549E+01 + 46 4.5000000000000E-01 5.2522620683159E-02 1.0395885532884E+00 6.1732060210401E+01 + 47 4.6000000000000E-01 5.4651820994746E-02 9.7567471361306E-01 5.9023227102674E+01 + 48 4.7000000000000E-01 5.6836604781750E-02 9.1281961318296E-01 5.6395381070225E+01 + 49 4.8000000000000E-01 5.9076952059157E-02 8.5133925500690E-01 5.3849918952442E+01 + 50 4.9000000000000E-01 6.1372792359156E-02 7.9150037554519E-01 5.1387839408900E+01 + 51 5.0000000000000E-01 6.3724003124753E-02 7.3352479185273E-01 4.9009736996539E+01 + 52 5.1000000000000E-01 6.6130408177894E-02 6.7759360437747E-01 4.6715812181533E+01 + 53 5.2000000000000E-01 6.8591776264764E-02 6.2385121192990E-01 4.4505892161115E+01 + 54 5.3000000000000E-01 7.1107819681032E-02 5.7240910966399E-01 4.2379458637858E+01 + 55 5.4000000000000E-01 7.3678192979908E-02 5.2334945217457E-01 4.0335679670512E+01 + 56 5.5000000000000E-01 7.6302491765990E-02 4.7672837258211E-01 3.8373443483562E+01 + 57 5.6000000000000E-01 7.8980251578006E-02 4.3257905521061E-01 3.6491392701015E+01 + 58 5.7000000000000E-01 8.1710946863656E-02 3.9091456455448E-01 3.4687957916735E+01 + 59 5.8000000000000E-01 8.4493990049887E-02 3.5173043699648E-01 3.2961389853995E+01 + 60 5.9000000000000E-01 8.7328730712023E-02 3.1500704444450E-01 3.1309789624407E+01 + 61 6.0000000000000E-01 9.0214454845264E-02 2.8071174091872E-01 2.9731136789464E+01 + 62 6.1000000000000E-01 9.3150384242152E-02 2.4880080431823E-01 2.8223315071130E+01 + 63 6.2000000000000E-01 9.6135675979635E-02 2.1922118627575E-01 2.6784135662581E+01 + 64 6.3000000000000E-01 9.9169422019389E-02 1.9191208328604E-01 2.5411358165286E+01 + 65 6.4000000000000E-01 1.0225064892509E-01 1.6680634226584E-01 2.4102709230998E+01 + 66 6.5000000000000E-01 1.0537831770022E-01 1.4383171344696E-01 2.2855899022410E+01 + 67 6.6000000000000E-01 1.0855132375004E-01 1.2291196308122E-01 2.1668635628383E+01 + 68 6.7000000000000E-01 1.1176849697108E-01 1.0396785789639E-01 2.0538637582135E+01 + 69 6.8000000000000E-01 1.1502860197160E-01 8.6918032624176E-02 1.9463644636048E+01 + 70 6.9000000000000E-01 1.1833033842607E-01 7.1679751256327E-02 1.8441426946850E+01 + 71 7.0000000000000E-01 1.2167234156654E-01 5.8169571995292E-02 1.7469792821346E+01 + 72 7.1000000000000E-01 1.2505318281373E-01 4.6303925171861E-02 1.6546595166693E+01 + 73 7.2000000000000E-01 1.2847137054994E-01 3.5999612715368E-02 1.5669736781484E+01 + 74 7.3000000000000E-01 1.3192535103596E-01 2.7174237094128E-02 1.4837174615052E+01 + 75 7.4000000000000E-01 1.3541350947350E-01 1.9746567001255E-02 1.4046923113154E+01 + 76 7.5000000000000E-01 1.3893417121438E-01 1.3636846449018E-02 1.3297056758700E+01 + 77 7.6000000000000E-01 1.4248560311708E-01 8.7670533567250E-03 1.2585711906897E+01 + 78 7.7000000000000E-01 1.4606601505105E-01 5.0611131745418E-03 1.1911088005111E+01 + 79 7.8000000000000E-01 1.4967356154832E-01 2.4450725792234E-03 1.1271448279079E+01 + 80 7.9000000000000E-01 1.5330634360156E-01 8.4723780763307E-04 1.0665119958934E+01 + 81 8.0000000000000E-01 1.5696241060725E-01 1.9828175920176E-04 1.0090494111331E+01 + 82 8.1000000000000E-01 1.6063976245176E-01 4.3132359808715E-04 9.5460251361205E+00 + 83 8.2000000000000E-01 1.6433635173780E-01 1.4819842182580E-03 9.0302299802279E+00 + 84 8.3000000000000E-01 1.6805008614782E-01 3.2884205983285E-03 8.5416871151734E+00 + 85 8.4000000000000E-01 1.7177883094043E-01 5.7913417659188E-03 8.0790353193568E+00 + 86 8.5000000000000E-01 1.7552041157535E-01 8.9340088117211E-03 7.6409723012677E+00 + 87 8.6000000000000E-01 1.7927261646155E-01 1.2662221139403E-02 7.2262531953980E+00 + 88 8.7000000000000E-01 1.8303319982268E-01 1.6924290907114E-02 6.8336889586412E+00 + 89 8.8000000000000E-01 1.8679988467342E-01 2.1671007407768E-02 6.4621446913872E+00 + 90 8.9000000000000E-01 1.9057036589964E-01 2.6855592946811E-02 6.1105379043249E+00 + 91 9.0000000000000E-01 1.9434231343452E-01 3.2433651605955E-02 5.7778367491090E+00 + 92 9.1000000000000E-01 1.9811337552261E-01 3.8363112127921E-02 5.4630582285084E+00 + 93 9.2000000000000E-01 2.0188118206302E-01 4.4604166019045E-02 5.1652663994001E+00 + 94 9.3000000000000E-01 2.0564334802239E-01 5.1119201842062E-02 4.8835705799775E+00 + 95 9.4000000000000E-01 2.0939747690813E-01 5.7872736559509E-02 4.6171235707807E+00 + 96 9.5000000000000E-01 2.1314116429165E-01 6.4831344687400E-02 4.3651198976060E+00 + 97 9.6000000000000E-01 2.1687200137139E-01 7.1963585928340E-02 4.1267940829897E+00 + 98 9.7000000000000E-01 2.2058757856462E-01 7.9239931871725E-02 3.9014189517697E+00 + 99 9.8000000000000E-01 2.2428548911738E-01 8.6632692275554E-02 3.6883039751864E+00 + 100 9.9000000000000E-01 2.2796333272100E-01 9.4115941378420E-02 3.4867936570778E+00 + 101 1.0000000000000E+00 2.3161871912433E-01 1.0166544463115E-01 3.2962659649382E+00 + 102 1.0100000000000E+00 2.3524927172995E-01 1.0925858618419E-01 3.1161308079278E+00 + 103 1.0200000000000E+00 2.3885263116330E-01 1.1687429741915E-01 2.9458285633342E+00 + 104 1.0300000000000E+00 2.4242645880322E-01 1.2449298676954E-01 2.7848286524845E+00 + 105 1.0400000000000E+00 2.4596844026285E-01 1.3209647103770E-01 2.6326281666718E+00 + 106 1.0500000000000E+00 2.4947628880991E-01 1.3966790837952E-01 2.4887505432976E+00 + 107 1.0600000000000E+00 2.5294774871555E-01 1.4719173309815E-01 2.3527442921161E+00 + 108 1.0700000000000E+00 2.5638059852141E-01 1.5465359235981E-01 2.2241817712071E+00 + 109 1.0800000000000E+00 2.5977265421485E-01 1.6204028492001E-01 2.1026580120808E+00 + 110 1.0900000000000E+00 2.6312177230268E-01 1.6933970192670E-01 1.9877895931406E+00 + 111 1.1000000000000E+00 2.6642585277430E-01 1.7654076984702E-01 1.8792135605717E+00 + 112 1.1100000000000E+00 2.6968284194564E-01 1.8363339554699E-01 1.7765863956070E+00 + 113 1.1200000000000E+00 2.7289073517586E-01 1.9060841353847E-01 1.6795830270181E+00 + 114 1.1300000000000E+00 2.7604757944942E-01 1.9745753539344E-01 1.5878958876029E+00 + 115 1.1400000000000E+00 2.7915147581686E-01 2.0417330131444E-01 1.5012340133797E+00 + 116 1.1500000000000E+00 2.8220058168814E-01 2.1074903383852E-01 1.4193221841530E+00 + 117 1.1600000000000E+00 2.8519311297343E-01 2.1717879364292E-01 1.3419001040841E+00 + 118 1.1700000000000E+00 2.8812734606658E-01 2.2345733741168E-01 1.2687216208781E+00 + 119 1.1800000000000E+00 2.9100161966782E-01 2.2958007771432E-01 1.1995539821900E+00 + 120 1.1900000000000E+00 2.9381433644242E-01 2.3554304483998E-01 1.1341771278493E+00 + 121 1.2000000000000E+00 2.9656396451341E-01 2.4134285052305E-01 1.0723830165083E+00 + 122 1.2100000000000E+00 2.9924903878685E-01 2.4697665348876E-01 1.0139749853329E+00 + 123 1.2200000000000E+00 3.0186816210922E-01 2.5244212673998E-01 9.5876714137103E-01 + 124 1.2300000000000E+00 3.0442000625707E-01 2.5773742649877E-01 9.0658378325825E-01 + 125 1.2400000000000E+00 3.0690331276010E-01 2.6286116270858E-01 8.5725885194928E-01 + 126 1.2500000000000E+00 3.0931689355936E-01 2.6781237099546E-01 8.1063540919539E-01 + 127 1.2600000000000E+00 3.1165963150326E-01 2.7259048597886E-01 7.6656514252476E-01 + 128 1.2700000000000E+00 3.1393048068453E-01 2.7719531581594E-01 7.2490789552332E-01 + 129 1.2800000000000E+00 3.1612846662214E-01 2.8162701785681E-01 6.8553122225633E-01 + 130 1.2900000000000E+00 3.1825268629280E-01 2.8588607528374E-01 6.4830996471684E-01 + 131 1.3000000000000E+00 3.2030230801726E-01 2.8997327460480E-01 6.1312585223548E-01 + 132 1.3100000000000E+00 3.2227657120708E-01 2.9388968387245E-01 5.7986712183515E-01 + 133 1.3200000000000E+00 3.2417478597828E-01 2.9763663150203E-01 5.4842815856452E-01 + 134 1.3300000000000E+00 3.2599633263849E-01 3.0121568557280E-01 5.1870915489450E-01 + 135 1.3400000000000E+00 3.2774066105485E-01 3.0462863350783E-01 4.9061578831091E-01 + 136 1.3500000000000E+00 3.2940728991004E-01 3.0787746204769E-01 4.6405891628342E-01 + 137 1.3600000000000E+00 3.3099580585438E-01 3.1096433745675E-01 4.3895428783485E-01 + 138 1.3700000000000E+00 3.3250586256185E-01 3.1389158593064E-01 4.1522227097430E-01 + 139 1.3800000000000E+00 3.3393717969833E-01 3.1666167420689E-01 3.9278759529188E-01 + 140 1.3900000000000E+00 3.3528954181041E-01 3.1927719041805E-01 3.7157910904115E-01 + 141 1.4000000000000E+00 3.3656279714299E-01 3.2174082526403E-01 3.5152955005700E-01 + 142 1.4100000000000E+00 3.3775685639415E-01 3.2405535361818E-01 3.3257532987198E-01 + 143 1.4200000000000E+00 3.3887169141562E-01 3.2622361671402E-01 3.1465633040322E-01 + 144 1.4300000000000E+00 3.3990733386692E-01 3.2824850508652E-01 2.9771571258554E-01 + 145 1.4400000000000E+00 3.4086387383122E-01 3.3013294245884E-01 2.8169973632637E-01 + 146 1.4500000000000E+00 3.4174145840085E-01 3.3187987077105E-01 2.6655759115582E-01 + 147 1.4600000000000E+00 3.4254029023979E-01 3.3349223654028E-01 2.5224123694274E-01 + 148 1.4700000000000E+00 3.4326062613045E-01 3.3497297872060E-01 2.3870525404797E-01 + 149 1.4800000000000E+00 3.4390277551163E-01 3.3632501819793E-01 2.2590670228983E-01 + 150 1.4900000000000E+00 3.4446709901401E-01 3.3755124901015E-01 2.1380498810759E-01 + 151 1.5000000000000E+00 3.4495400699931E-01 3.3865453133112E-01 2.0236173932613E-01 + 152 1.5100000000000E+00 3.4536395810866E-01 3.3963768620013E-01 1.9154068695073E-01 + 153 1.5200000000000E+00 3.4569745782517E-01 3.4050349192251E-01 1.8130755345361E-01 + 154 1.5300000000000E+00 3.4595505705540E-01 3.4125468201446E-01 1.7162994705420E-01 + 155 1.5400000000000E+00 3.4613735073382E-01 3.4189394452130E-01 1.6247726153933E-01 + 156 1.5500000000000E+00 3.4624497645360E-01 3.4242392250444E-01 1.5382058121764E-01 + 157 1.5600000000000E+00 3.4627861312692E-01 3.4284721547158E-01 1.4563259065107E-01 + 158 1.5700000000000E+00 3.4623897967711E-01 3.4316638151647E-01 1.3788748885345E-01 + 159 1.5800000000000E+00 3.4612683376461E-01 3.4338393993892E-01 1.3056090768738E-01 + 160 1.5900000000000E+00 3.4594297054804E-01 3.4350237413116E-01 1.2362983424536E-01 + 161 1.6000000000000E+00 3.4568822148133E-01 3.4352413453990E-01 1.1707253699184E-01 + 162 1.6100000000000E+00 3.4536345314716E-01 3.4345164154329E-01 1.1086849553548E-01 + 163 1.6200000000000E+00 3.4496956612661E-01 3.4328728811562E-01 1.0499833386165E-01 + 164 1.6300000000000E+00 3.4450749390443E-01 3.4303344218400E-01 9.9443756900674E-02 + 165 1.6400000000000E+00 3.4397820180889E-01 3.4269244861533E-01 9.4187490311701E-02 + 166 1.6500000000000E+00 3.4338268598468E-01 3.4226663079957E-01 8.9213223366238E-02 + 167 1.6600000000000E+00 3.4272197239719E-01 3.4175829182042E-01 8.4505554819492E-02 + 168 1.6700000000000E+00 3.4199711586584E-01 3.4116971522471E-01 8.0049941658134E-02 + 169 1.6800000000000E+00 3.4120919912423E-01 3.4050316541689E-01 7.5832650612780E-02 + 170 1.6900000000000E+00 3.4035933190408E-01 3.3976088771597E-01 7.1840712322422E-02 + 171 1.7000000000000E+00 3.3944865004038E-01 3.3894510811885E-01 6.8061878037022E-02 + 172 1.7100000000000E+00 3.3847831459434E-01 3.3805803281712E-01 6.4484578743844E-02 + 173 1.7200000000000E+00 3.3744951099112E-01 3.3710184751499E-01 6.1097886603064E-02 + 174 1.7300000000000E+00 3.3636344816882E-01 3.3607871659427E-01 5.7891478578897E-02 + 175 1.7400000000000E+00 3.3522135773554E-01 3.3499078216898E-01 5.4855602153993E-02 + 176 1.7500000000000E+00 3.3402449313096E-01 3.3384016306818E-01 5.1981043017084E-02 + 177 1.7600000000000E+00 3.3277412878922E-01 3.3262895378089E-01 4.9259094616739E-02 + 178 1.7700000000000E+00 3.3147155929974E-01 3.3135922339175E-01 4.6681529477529E-02 + 179 1.7800000000000E+00 3.3011809856286E-01 3.3003301453190E-01 4.4240572178815E-02 + 180 1.7900000000000E+00 3.2871507893744E-01 3.2865234236423E-01 4.1928873900508E-02 + 181 1.8000000000000E+00 3.2726385037730E-01 3.2721919361862E-01 3.9739488444602E-02 + 182 1.8100000000000E+00 3.2576577955429E-01 3.2573552568871E-01 3.7665849645754E-02 + 183 1.8200000000000E+00 3.2422224896540E-01 3.2420326579859E-01 3.5701750088761E-02 + 184 1.8300000000000E+00 3.2263465602195E-01 3.2262431024507E-01 3.3841321055241E-02 + 185 1.8400000000000E+00 3.2100441212181E-01 3.2100052371865E-01 3.2079013626260E-02 + 186 1.8500000000000E+00 3.1933294170812E-01 3.1933373870482E-01 3.0409580871907E-02 + 187 1.8600000000000E+00 3.1762168130647E-01 3.1762575496524E-01 2.8828061062920E-02 + 188 1.8700000000000E+00 3.1587207852599E-01 3.1587833909753E-01 2.7329761843389E-02 + 189 1.8800000000000E+00 3.1408559102910E-01 3.1409322417139E-01 2.5910245307306E-02 + 190 1.8900000000000E+00 3.1226368548404E-01 3.1227210943794E-01 2.4565313925234E-02 + 191 1.9000000000000E+00 3.1040783648594E-01 3.1041666010880E-01 2.3290997270698E-02 + 192 1.9100000000000E+00 3.0851952543018E-01 3.0852850720111E-01 2.2083539499048E-02 + 193 1.9200000000000E+00 3.0660023944030E-01 3.0660924744446E-01 2.0939387534454E-02 + 194 1.9300000000000E+00 3.0465147007379E-01 3.0466044324562E-01 1.9855179923461E-02 + 195 1.9400000000000E+00 3.0267470801257E-01 3.0268362270695E-01 1.8827736316099E-02 + 196 1.9500000000000E+00 3.0067143153747E-01 3.0068027969450E-01 1.7854047537942E-02 + 197 1.9600000000000E+00 2.9864309427517E-01 2.9865187395181E-01 1.6931266218772E-02 + 198 1.9700000000000E+00 2.9659112090076E-01 2.9659983125569E-01 1.6056697945629E-02 + 199 1.9800000000000E+00 2.9451690392460E-01 2.9452554361037E-01 1.5227792909917E-02 + 200 1.9900000000000E+00 2.9242180152949E-01 2.9243036947658E-01 1.4442138020170E-02 + 201 2.0000000000000E+00 2.9030713851166E-01 2.9031563403231E-01 1.3697449453738E-02 + 202 2.0100000000000E+00 2.8817420715610E-01 2.8818262946231E-01 1.2991565622273E-02 + 203 2.0200000000000E+00 2.8602426686199E-01 2.8603261527345E-01 1.2322440527402E-02 + 204 2.0300000000000E+00 2.8385854473914E-01 2.8386681863331E-01 1.1688137484384E-02 + 205 2.0400000000000E+00 2.8167823591561E-01 2.8168643472961E-01 1.1086823192846E-02 + 206 2.0500000000000E+00 2.7948450391913E-01 2.7949262714808E-01 1.0516762134925E-02 + 207 2.0600000000000E+00 2.7727848107219E-01 2.7728652826692E-01 9.9763112823504E-03 + 208 2.0700000000000E+00 2.7506126890062E-01 2.7506923966567E-01 9.4639150949990E-03 + 209 2.0800000000000E+00 2.7283393855527E-01 2.7284183254690E-01 8.9781007945424E-03 + 210 2.0900000000000E+00 2.7059753124470E-01 2.7060534816893E-01 8.5174738977439E-03 + 211 2.1000000000000E+00 2.6835305867751E-01 2.6836079828826E-01 8.0807139947922E-03 + 212 2.1100000000000E+00 2.6610150351290E-01 2.6610916561015E-01 7.6665707590124E-03 + 213 2.1200000000000E+00 2.6384381981822E-01 2.6385140424620E-01 7.2738601749955E-03 + 214 2.1300000000000E+00 2.6158093353228E-01 2.6158844017775E-01 6.9014609729602E-03 + 215 2.1400000000000E+00 2.5931374293343E-01 2.5932117172396E-01 6.5483112578863E-03 + 216 2.1500000000000E+00 2.5704311911137E-01 2.5705047001371E-01 6.2134053225235E-03 + 217 2.1600000000000E+00 2.5476990644190E-01 2.5477717946035E-01 5.8957906341206E-03 + 218 2.1700000000000E+00 2.5249492306362E-01 2.5250211823848E-01 5.5945649852098E-03 + 219 2.1800000000000E+00 2.5021896135599E-01 2.5022607876204E-01 5.3088737993699E-03 + 220 2.1900000000000E+00 2.4794278841800E-01 2.4794982816303E-01 5.0379075833817E-03 + 221 2.2000000000000E+00 2.4566714654678E-01 2.4567410877014E-01 4.7808995176799E-03 + 222 2.2100000000000E+00 2.4339275371562E-01 2.4339963858684E-01 4.5371231774870E-03 + 223 2.2200000000000E+00 2.4112030405089E-01 2.4112711176832E-01 4.3058903774138E-03 + 224 2.2300000000000E+00 2.3885046830728E-01 2.3885719909678E-01 4.0865491327388E-03 + 225 2.2400000000000E+00 2.3658389434101E-01 2.3659054845471E-01 3.8784817309127E-03 + 226 2.2500000000000E+00 2.3432120758061E-01 2.3432778529561E-01 3.6811029072740E-03 + 227 2.2600000000000E+00 2.3206301149474E-01 2.3206951311198E-01 3.4938581192347E-03 + 228 2.2700000000000E+00 2.2980988805693E-01 2.2981631389999E-01 3.3162219135516E-03 + 229 2.2800000000000E+00 2.2756239820675E-01 2.2756874862074E-01 3.1476963815483E-03 + 230 2.2900000000000E+00 2.2532108230721E-01 2.2532735765770E-01 2.9878096975173E-03 + 231 2.3000000000000E+00 2.2308646059812E-01 2.2309266127006E-01 2.8361147357403E-03 + 232 2.3100000000000E+00 2.2085903364511E-01 2.2086516004182E-01 2.6921877618321E-03 + 233 2.3200000000000E+00 2.1863928278419E-01 2.1864533532638E-01 2.5556271943395E-03 + 234 2.3300000000000E+00 2.1642767056156E-01 2.1643364968637E-01 2.4260524327900E-03 + 235 2.3400000000000E+00 2.1422464116854E-01 2.1423054732864E-01 2.3031027485747E-03 + 236 2.3500000000000E+00 2.1203062087146E-01 2.1203645453413E-01 2.1864362352136E-03 + 237 2.3600000000000E+00 2.0984601843631E-01 2.0985178008258E-01 2.0757288148054E-03 + 238 2.3700000000000E+00 2.0767122554805E-01 2.0767691567190E-01 1.9706732976080E-03 + 239 2.3800000000000E+00 2.0550661722452E-01 2.0551223633207E-01 1.8709784918695E-03 + 240 2.3900000000000E+00 2.0335255222473E-01 2.0335810083342E-01 1.7763683611597E-03 + 241 2.4000000000000E+00 2.0120937345147E-01 2.0121485208937E-01 1.6865812266638E-03 + 242 2.4100000000000E+00 1.9907740834824E-01 1.9908281755331E-01 1.6013690120056E-03 + 243 2.4200000000000E+00 1.9695696929032E-01 1.9696230960970E-01 1.5204965282645E-03 + 244 2.4300000000000E+00 1.9484835396996E-01 1.9485362595933E-01 1.4437407970509E-03 + 245 2.4400000000000E+00 1.9275184577566E-01 1.9275704999855E-01 1.3708904095870E-03 + 246 2.4500000000000E+00 1.9066771416544E-01 1.9067285119265E-01 1.3017449198285E-03 + 247 2.4600000000000E+00 1.8859621503411E-01 1.8860128544311E-01 1.2361142698054E-03 + 248 2.4700000000000E+00 1.8653759107451E-01 1.8654259544884E-01 1.1738182454607E-03 + 249 2.4800000000000E+00 1.8449207213266E-01 1.8449701106139E-01 1.1146859613332E-03 + 250 2.4900000000000E+00 1.8245987555686E-01 1.8246474963406E-01 1.0585553725257E-03 + 251 2.5000000000000E+00 1.8044120654067E-01 1.8044601636489E-01 1.0052728125221E-03 + 252 2.5100000000000E+00 1.7843625845984E-01 1.7844100463363E-01 9.5469255544837E-04 + 253 2.5200000000000E+00 1.7644521320313E-01 1.7644989633256E-01 9.0667640145835E-04 + 254 2.5300000000000E+00 1.7446824149708E-01 1.7447286219130E-01 8.6109328403189E-04 + 255 2.5400000000000E+00 1.7250550322472E-01 1.7251006209548E-01 8.1781889799970E-04 + 256 2.5500000000000E+00 1.7055714773821E-01 1.7056164539951E-01 7.7673534717242E-04 + 257 2.5600000000000E+00 1.6862331416556E-01 1.6862775123320E-01 7.3773081055709E-04 + 258 2.5700000000000E+00 1.6670413171125E-01 1.6670850880246E-01 7.0069922614999E-04 + 259 2.5800000000000E+00 1.6479971995101E-01 1.6480403768411E-01 6.6553999136024E-04 + 260 2.5900000000000E+00 1.6291018912066E-01 1.6291444811467E-01 6.3215767920583E-04 + 261 2.6000000000000E+00 1.6103564039903E-01 1.6103984127336E-01 6.0046176941822E-04 + 262 2.6100000000000E+00 1.5917616618516E-01 1.5918030955926E-01 5.7036639366354E-04 + 263 2.6200000000000E+00 1.5733185036961E-01 1.5733593686270E-01 5.4179009415273E-04 + 264 2.6300000000000E+00 1.5550276860017E-01 1.5550679883093E-01 5.1465559489950E-04 + 265 2.6400000000000E+00 1.5368898854180E-01 1.5369296312808E-01 4.8888958496841E-04 + 266 2.6500000000000E+00 1.5189057013102E-01 1.5189448968960E-01 4.6442251309282E-04 + 267 2.6600000000000E+00 1.5010756582472E-01 1.5011143097102E-01 4.4118839302322E-04 + 268 2.6700000000000E+00 1.4834002084345E-01 1.4834383219132E-01 4.1912461907058E-04 + 269 2.6800000000000E+00 1.4658797340938E-01 1.4659173157086E-01 3.9817179129826E-04 + 270 2.6900000000000E+00 1.4485145497877E-01 1.4485516056385E-01 3.7827354983077E-04 + 271 2.7000000000000E+00 1.4313049046920E-01 1.4313414408564E-01 3.5937641783087E-04 + 272 2.7100000000000E+00 1.4142509848158E-01 1.4142870073473E-01 3.4142965266279E-04 + 273 2.7200000000000E+00 1.3973529151702E-01 1.3973884300955E-01 3.2438510481204E-04 + 274 2.7300000000000E+00 1.3806107618848E-01 1.3806457752030E-01 3.0819708417385E-04 + 275 2.7400000000000E+00 1.3640245342758E-01 1.3640590519561E-01 2.9282223328736E-04 + 276 2.7500000000000E+00 1.3475941868631E-01 1.3476282148435E-01 2.7821940717982E-04 + 277 2.7600000000000E+00 1.3313196213399E-01 1.3313531655255E-01 2.6434955946258E-04 + 278 2.7700000000000E+00 1.3152006884929E-01 1.3152337547546E-01 2.5117563433755E-04 + 279 2.7800000000000E+00 1.2992371900767E-01 1.2992697842499E-01 2.3866246423091E-04 + 280 2.7900000000000E+00 1.2834288806407E-01 1.2834610085239E-01 2.2677667272901E-04 + 281 2.8000000000000E+00 1.2677754693106E-01 1.2678071366643E-01 2.1548658255726E-04 + 282 2.8100000000000E+00 1.2522766215246E-01 1.2523078340703E-01 2.0476212833674E-04 + 283 2.8200000000000E+00 1.2369319607263E-01 1.2369627241451E-01 1.9457477385074E-04 + 284 2.8300000000000E+00 1.2217410700125E-01 1.2217713899448E-01 1.8489743361288E-04 + 285 2.8400000000000E+00 1.2067034937403E-01 1.2067333757841E-01 1.7570439848371E-04 + 286 2.8500000000000E+00 1.1918187390902E-01 1.1918481888008E-01 1.6697126514242E-04 + 287 2.8600000000000E+00 1.1770862775897E-01 1.1771153004787E-01 1.5867486920885E-04 + 288 2.8700000000000E+00 1.1625055465953E-01 1.1625341481299E-01 1.5079322181272E-04 + 289 2.8800000000000E+00 1.1480759507356E-01 1.1481041363381E-01 1.4330544945397E-04 + 290 2.8900000000000E+00 1.1337968633152E-01 1.1338246383620E-01 1.3619173695401E-04 + 291 2.9000000000000E+00 1.1196676276800E-01 1.1196949975016E-01 1.2943327336135E-04 + 292 2.9100000000000E+00 1.1056875585460E-01 1.1057145284259E-01 1.2301220064343E-04 + 293 2.9200000000000E+00 1.0918559432905E-01 1.0918825184651E-01 1.1691156502041E-04 + 294 2.9300000000000E+00 1.0781720432080E-01 1.0781982288660E-01 1.1111527081530E-04 + 295 2.9400000000000E+00 1.0646350947302E-01 1.0646608960125E-01 1.0560803666787E-04 + 296 2.9500000000000E+00 1.0512443106127E-01 1.0512697326116E-01 1.0037535401539E-04 + 297 2.9600000000000E+00 1.0379988810862E-01 1.0380239288455E-01 9.5403447698121E-05 + 298 2.9700000000000E+00 1.0248979749763E-01 1.0249226534908E-01 9.0679238597210E-05 + 299 2.9800000000000E+00 1.0119407407897E-01 1.0119650550052E-01 8.6190308190311E-05 + 300 2.9900000000000E+00 9.9912630776958E-02 9.9915026258251E-02 8.1924864925126E-05 + 301 3.0000000000000E+00 9.8645378691939E-02 9.8647738717675E-02 7.7871712325860E-05 + 302 3.0100000000000E+00 9.7392227199670E-02 9.7394552249588E-02 7.4020218726139E-05 + 303 3.0200000000000E+00 9.6153084047721E-02 9.6155374596594E-02 7.0360288565758E-05 + 304 3.0300000000000E+00 9.4927855448992E-02 9.4930111966617E-02 6.6882335147142E-05 + 305 3.0400000000000E+00 9.3716446172386E-02 9.3718669123586E-02 6.3577254797059E-05 + 306 3.0500000000000E+00 9.2518759630724E-02 9.2520949475343E-02 6.0436402344879E-05 + 307 3.0600000000000E+00 9.1334697965950E-02 9.1336855158857E-02 5.7451567859222E-05 + 308 3.0700000000000E+00 9.0164162131697E-02 9.0166287122788E-02 5.4614954574284E-05 + 309 3.0800000000000E+00 8.9007051973273E-02 8.9009145207479E-02 5.1919157942416E-05 + 310 3.0900000000000E+00 8.7863266305124E-02 8.7865328222422E-02 4.9357145762122E-05 + 311 3.1000000000000E+00 8.6732702985847E-02 8.6734734021266E-02 4.6922239314061E-05 + 312 3.1100000000000E+00 8.5615258990793E-02 8.5617259574430E-02 4.4608095469051E-05 + 313 3.1200000000000E+00 8.4510830482330E-02 8.4512801039365E-02 4.2408689699349E-05 + 314 3.1300000000000E+00 8.3419312877827E-02 8.3421253828538E-02 4.0318299966167E-05 + 315 3.1400000000000E+00 8.2340600915401E-02 8.2342512675184E-02 3.8331491420027E-05 + 316 3.1500000000000E+00 8.1274588717492E-02 8.1276471696879E-02 3.6443101888028E-05 + 317 3.1600000000000E+00 8.0221169852320E-02 8.0223024457001E-02 3.4648228094713E-05 + 318 3.1700000000000E+00 7.9180237393269E-02 7.9182064024117E-02 3.2942212588621E-05 + 319 3.1800000000000E+00 7.8151683976265E-02 7.8153483029355E-02 3.1320631331448E-05 + 320 3.1900000000000E+00 7.7135401855180E-02 7.7137173721819E-02 2.9779281919950E-05 + 321 3.2000000000000E+00 7.6131282955329E-02 7.6133028022083E-02 2.8314172406455E-05 + 322 3.2100000000000E+00 7.5139218925101E-02 7.5140937573826E-02 2.6921510686753E-05 + 323 3.2200000000000E+00 7.4159101185770E-02 7.4160793793623E-02 2.5597694428801E-05 + 324 3.2300000000000E+00 7.3190820979547E-02 7.3192487919005E-02 2.4339301510295E-05 + 325 3.2400000000000E+00 7.2234269415895E-02 7.2235911054819E-02 2.3143080944821E-05 + 326 3.2500000000000E+00 7.1289337516180E-02 7.1290954217866E-02 2.2005944264514E-05 + 327 3.2600000000000E+00 7.0355916256684E-02 7.0357508379867E-02 2.0924957344050E-05 + 328 3.2700000000000E+00 6.9433896610027E-02 6.9435464508911E-02 1.9897332634334E-05 + 329 3.2800000000000E+00 6.8523169585050E-02 6.8524713609344E-02 1.8920421794749E-05 + 330 3.2900000000000E+00 6.7623626265185E-02 6.7625146760142E-02 1.7991708693246E-05 + 331 3.3000000000000E+00 6.6735157845368E-02 6.6736655151821E-02 1.7108802766288E-05 + 332 3.3100000000000E+00 6.5857655667533E-02 6.5859130121923E-02 1.6269432709198E-05 + 333 3.3200000000000E+00 6.4991011254704E-02 6.4992463189126E-02 1.5471440491334E-05 + 334 3.3300000000000E+00 6.4135116343768E-02 6.4136546086001E-02 1.4712775668177E-05 + 335 3.3400000000000E+00 6.3289862916912E-02 6.3291270790461E-02 1.3991489986547E-05 + 336 3.3500000000000E+00 6.2455143231814E-02 6.2456529555946E-02 1.3305732256767E-05 + 337 3.3600000000000E+00 6.1630849850576E-02 6.1632214940359E-02 1.2653743489276E-05 + 338 3.3700000000000E+00 6.0816875667478E-02 6.0818219833817E-02 1.2033852271368E-05 + 339 3.3800000000000E+00 6.0013113935542E-02 6.0014437485223E-02 1.1444470382422E-05 + 340 3.3900000000000E+00 5.9219458291989E-02 5.9220761527713E-02 1.0884088625271E-05 + 341 3.4000000000000E+00 5.8435802782572E-02 5.8437086002998E-02 1.0351272872557E-05 + 342 3.4100000000000E+00 5.7662041884860E-02 5.7663305384641E-02 9.8446603077523E-06 + 343 3.4200000000000E+00 5.6898070530467E-02 5.6899314600295E-02 9.3629558599003E-06 + 344 3.4300000000000E+00 5.6143784126295E-02 5.6145009052934E-02 8.9049288138097E-06 + 345 3.4400000000000E+00 5.5399078574778E-02 5.5400284641110E-02 8.4694095946946E-06 + 346 3.4500000000000E+00 5.4663850293194E-02 5.4665037778257E-02 8.0552867111009E-06 + 347 3.4600000000000E+00 5.3937996232052E-02 5.3939165411079E-02 7.6615038548037E-06 + 348 3.4700000000000E+00 5.3221413892587E-02 5.3222565037048E-02 7.2870571436462E-06 + 349 3.4800000000000E+00 5.2514001343387E-02 5.2515134721028E-02 6.9309925055063E-06 + 350 3.4900000000000E+00 5.1815657236186E-02 5.1816773111069E-02 6.5924031914947E-06 + 351 3.5000000000000E+00 5.1126280820841E-02 5.1127379453386E-02 6.2704274159069E-06 + 352 3.5100000000000E+00 5.0445771959520E-02 5.0446853606544E-02 5.9642461131645E-06 + 353 3.5200000000000E+00 4.9774031140130E-02 4.9775096054887E-02 5.6730808084641E-06 + 354 3.5300000000000E+00 4.9110959488997E-02 4.9112007921218E-02 5.3961915944845E-06 + 355 3.5400000000000E+00 4.8456458782839E-02 4.8457490978771E-02 5.1328752099624E-06 + 356 3.5500000000000E+00 4.7810431460034E-02 4.7811447662483E-02 4.8824632145601E-06 + 357 3.5600000000000E+00 4.7172780631225E-02 4.7173781079593E-02 4.6443202548681E-06 + 358 3.5700000000000E+00 4.6543410089265E-02 4.6544395019590E-02 4.4178424179596E-06 + 359 3.5800000000000E+00 4.5922224318541E-02 4.5923193963535E-02 4.2024556663651E-06 + 360 3.5900000000000E+00 4.5309128503676E-02 4.5310083092768E-02 3.9976143527556E-06 + 361 3.6000000000000E+00 4.4704028537653E-02 4.4704968297026E-02 3.8027998072763E-06 + 362 3.6100000000000E+00 4.4106831029361E-02 4.4107756181990E-02 3.6175189975130E-06 + 363 3.6200000000000E+00 4.3517443310591E-02 4.3518354076281E-02 3.4413032532923E-06 + 364 3.6300000000000E+00 4.2935773442493E-02 4.2936670037921E-02 3.2737070575008E-06 + 365 3.6400000000000E+00 4.2361730221527E-02 4.2362612860278E-02 3.1143068951474E-06 + 366 3.6500000000000E+00 4.1795223184906E-02 4.1796092077510E-02 2.9627001618242E-06 + 367 3.6600000000000E+00 4.1236162615559E-02 4.1237017969531E-02 2.8185041251779E-06 + 368 3.6700000000000E+00 4.0684459546633E-02 4.0685301566508E-02 2.6813549392953E-06 + 369 3.6800000000000E+00 4.0140025765536E-02 4.0140854652910E-02 2.5509067076385E-06 + 370 3.6900000000000E+00 3.9602773817558E-02 3.9603589771122E-02 2.4268305929457E-06 + 371 3.7000000000000E+00 3.9072617009062E-02 3.9073420224638E-02 2.3088139717153E-06 + 372 3.7100000000000E+00 3.8549469410275E-02 3.8550260080855E-02 2.1965596302644E-06 + 373 3.7200000000000E+00 3.8033245857690E-02 3.8034024173471E-02 2.0897850017968E-06 + 374 3.7300000000000E+00 3.7523861956088E-02 3.7524628104509E-02 1.9882214402170E-06 + 375 3.7400000000000E+00 3.7021234080203E-02 3.7021988245979E-02 1.8916135316240E-06 + 376 3.7500000000000E+00 3.6525279376031E-02 3.6526021741189E-02 1.7997184385230E-06 + 377 3.7600000000000E+00 3.6035915761805E-02 3.6036646505719E-02 1.7123052780438E-06 + 378 3.7700000000000E+00 3.5553061928648E-02 3.5553781228074E-02 1.6291545300975E-06 + 379 3.7800000000000E+00 3.5076637340907E-02 3.5077345370017E-02 1.5500574755729E-06 + 380 3.7900000000000E+00 3.4606562236193E-02 3.4607259166610E-02 1.4748156622675E-06 + 381 3.8000000000000E+00 3.4142757625127E-02 3.4143443625958E-02 1.4032403971909E-06 + 382 3.8100000000000E+00 3.3685145290813E-02 3.3685820528682E-02 1.3351522646325E-06 + 383 3.8200000000000E+00 3.3233647788036E-02 3.3234312427118E-02 1.2703806673254E-06 + 384 3.8300000000000E+00 3.2788188442209E-02 3.2788842644262E-02 1.2087633914768E-06 + 385 3.8400000000000E+00 3.2348691348070E-02 3.2349335272470E-02 1.1501461922672E-06 + 386 3.8500000000000E+00 3.1915081368144E-02 3.1915715171915E-02 1.0943824008729E-06 + 387 3.8600000000000E+00 3.1487284130977E-02 3.1487907968822E-02 1.0413325503663E-06 + 388 3.8700000000000E+00 3.1065226029150E-02 3.1065840053484E-02 9.9086402043774E-07 + 389 3.8800000000000E+00 3.0648834217082E-02 3.0649438578065E-02 9.4285069982031E-07 + 390 3.8900000000000E+00 3.0238036608644E-02 3.0238631454208E-02 8.9717266504237E-07 + 391 3.9000000000000E+00 2.9832761874563E-02 2.9833347350445E-02 8.5371587577945E-07 + 392 3.9100000000000E+00 2.9432939439659E-02 2.9433515689431E-02 8.1237188448729E-07 + 393 3.9200000000000E+00 2.9038499479893E-02 2.9039066644992E-02 7.7303756118331E-07 + 394 3.9300000000000E+00 2.8649372919261E-02 2.8649931139018E-02 7.3561483128991E-07 + 395 3.9400000000000E+00 2.8265491426512E-02 2.8266040838182E-02 7.0001042674489E-07 + 396 3.9500000000000E+00 2.7886787411726E-02 2.7887328150516E-02 6.6613564944499E-07 + 397 3.9600000000000E+00 2.7513194022738E-02 2.7513726221838E-02 6.3390614608614E-07 + 398 3.9700000000000E+00 2.7144645141429E-02 2.7145168932036E-02 6.0324169468708E-07 + 399 3.9800000000000E+00 2.6781075379878E-02 2.6781590891228E-02 5.7406600101568E-07 + 400 3.9900000000000E+00 2.6422420076393E-02 2.6422927435786E-02 5.4630650566048E-07 + 401 4.0000000000000E+00 2.6068615291419E-02 2.6069114624249E-02 5.1989420026051E-07 + 402 4.0100000000000E+00 2.5719597803339E-02 2.5720089233118E-02 4.9476345293333E-07 + 403 4.0200000000000E+00 2.5375305104155E-02 2.5375788752543E-02 4.7085184246652E-07 + 404 4.0300000000000E+00 2.5035675395082E-02 2.5036151381909E-02 4.4810000034125E-07 + 405 4.0400000000000E+00 2.4700647582032E-02 2.4701116025328E-02 4.2645146103968E-07 + 406 4.0500000000000E+00 2.4370161271016E-02 2.4370622287036E-02 4.0585251925850E-07 + 407 4.0600000000000E+00 2.4044156763456E-02 2.4044610466704E-02 3.8625209450330E-07 + 408 4.0700000000000E+00 2.3722575051418E-02 2.3723021554673E-02 3.6760160225644E-07 + 409 4.0800000000000E+00 2.3405357812768E-02 2.3405797227107E-02 3.4985483136583E-07 + 410 4.0900000000000E+00 2.3092447406253E-02 2.3092879841079E-02 3.3296782780780E-07 + 411 4.1000000000000E+00 2.2783786866526E-02 2.2784212429590E-02 3.1689878375996E-07 + 412 4.1100000000000E+00 2.2479319899096E-02 2.2479738696521E-02 3.0160793250386E-07 + 413 4.1200000000000E+00 2.2178990875226E-02 2.2179403011531E-02 2.8705744830267E-07 + 414 4.1300000000000E+00 2.1882744826783E-02 2.1883150404905E-02 2.7321135121187E-07 + 415 4.1400000000000E+00 2.1590527441022E-02 2.1590926562341E-02 2.6003541676262E-07 + 416 4.1500000000000E+00 2.1302285055342E-02 2.1302677819701E-02 2.4749708979052E-07 + 417 4.1600000000000E+00 2.1017964651987E-02 2.1018351157719E-02 2.3556540280888E-07 + 418 4.1700000000000E+00 2.0737513852713E-02 2.0737894196659E-02 2.2421089819072E-07 + 419 4.1800000000000E+00 2.0460880913422E-02 2.0461255190957E-02 2.1340555422789E-07 + 420 4.1900000000000E+00 2.0188014718767E-02 2.0188383023808E-02 2.0312271494487E-07 + 421 4.2000000000000E+00 1.9918864776712E-02 1.9919227201745E-02 1.9333702313174E-07 + 422 4.2100000000000E+00 1.9653381213079E-02 1.9653737849188E-02 1.8402435691869E-07 + 423 4.2200000000000E+00 1.9391514766069E-02 1.9391865702959E-02 1.7516176928909E-07 + 424 4.2300000000000E+00 1.9133216780774E-02 1.9133562106792E-02 1.6672743060822E-07 + 425 4.2400000000000E+00 1.8878439203664E-02 1.8878779005810E-02 1.5870057407781E-07 + 426 4.2500000000000E+00 1.8627134577058E-02 1.8627468941007E-02 1.5106144367063E-07 + 427 4.2600000000000E+00 1.8379256033584E-02 1.8379585043706E-02 1.4379124482562E-07 + 428 4.2700000000000E+00 1.8134757290631E-02 1.8135081030012E-02 1.3687209743214E-07 + 429 4.2800000000000E+00 1.7893592644801E-02 1.7893911195259E-02 1.3028699112900E-07 + 430 4.2900000000000E+00 1.7655716966346E-02 1.7656030408453E-02 1.2401974291508E-07 + 431 4.3000000000000E+00 1.7421085693613E-02 1.7421394106711E-02 1.1805495665163E-07 + 432 4.3100000000000E+00 1.7189654827483E-02 1.7189958289703E-02 1.1237798471560E-07 + 433 4.3200000000000E+00 1.6961380925816E-02 1.6961679514098E-02 1.0697489145780E-07 + 434 4.3300000000000E+00 1.6736221097902E-02 1.6736514888009E-02 1.0183241841034E-07 + 435 4.3400000000000E+00 1.6514132998911E-02 1.6514422065450E-02 9.6937951342357E-08 + 436 4.3500000000000E+00 1.6295074824361E-02 1.6295359240798E-02 9.2279488750742E-08 + 437 4.3600000000000E+00 1.6079005304590E-02 1.6079285143269E-02 8.7845612017753E-08 + 438 4.3700000000000E+00 1.5865883699241E-02 1.5866159031398E-02 8.3625457011854E-08 + 439 4.3800000000000E+00 1.5655669791763E-02 1.5655940687546E-02 7.9608687003378E-08 + 440 4.3900000000000E+00 1.5448323883923E-02 1.5448590412407E-02 7.5785467027218E-08 + 441 4.4000000000000E+00 1.5243806790339E-02 1.5244069019540E-02 7.2146439393492E-08 + 442 4.4100000000000E+00 1.5042079833028E-02 1.5042337829921E-02 6.8682700431664E-08 + 443 4.4200000000000E+00 1.4843104835972E-02 1.4843358666508E-02 6.5385778426718E-08 + 444 4.4300000000000E+00 1.4646844119713E-02 1.4647093848831E-02 6.2247612525937E-08 + 445 4.4400000000000E+00 1.4453260495959E-02 1.4453506187603E-02 5.9260532774727E-08 + 446 4.4500000000000E+00 1.4262317262220E-02 1.4262558979355E-02 5.6417241088931E-08 + 447 4.4600000000000E+00 1.4073978196470E-02 1.4074216001093E-02 5.3710793124164E-08 + 448 4.4700000000000E+00 1.3888207551825E-02 1.3888441504986E-02 5.1134581117242E-08 + 449 4.4800000000000E+00 1.3704970051262E-02 1.3705200213073E-02 4.8682317473380E-08 + 450 4.4900000000000E+00 1.3524230882353E-02 1.3524457312002E-02 4.6348019198285E-08 + 451 4.5000000000000E+00 1.3345955692032E-02 1.3346178447801E-02 4.4125993119257E-08 + 452 4.5100000000000E+00 1.3170110581395E-02 1.3170329720671E-02 4.2010821752583E-08 + 453 4.5200000000000E+00 1.2996662100525E-02 1.2996877679813E-02 3.9997349931294E-08 + 454 4.5300000000000E+00 1.2825577243351E-02 1.2825789318289E-02 3.8080672057941E-08 + 455 4.5400000000000E+00 1.2656823442537E-02 1.2657032067909E-02 3.6256119953256E-08 + 456 4.5500000000000E+00 1.2490368564408E-02 1.2490573794154E-02 3.4519251359877E-08 + 457 4.5600000000000E+00 1.2326180903902E-02 1.2326382791135E-02 3.2865838945726E-08 + 458 4.5700000000000E+00 1.2164229179565E-02 1.2164427776581E-02 3.1291859862154E-08 + 459 4.5800000000000E+00 1.2004482528570E-02 1.2004677886863E-02 2.9793485848712E-08 + 460 4.5900000000000E+00 1.1846910501785E-02 1.1847102672055E-02 2.8367073753424E-08 + 461 4.6000000000000E+00 1.1691483058861E-02 1.1691672091029E-02 2.7009156564168E-08 + 462 4.6100000000000E+00 1.1538170563369E-02 1.1538356506588E-02 2.5716434872933E-08 + 463 4.6200000000000E+00 1.1386943777966E-02 1.1387126680635E-02 2.4485768721184E-08 + 464 4.6300000000000E+00 1.1237773859606E-02 1.1237953769375E-02 2.3314169887507E-08 + 465 4.6400000000000E+00 1.1090632354774E-02 1.1090809318564E-02 2.2198794524292E-08 + 466 4.6500000000000E+00 1.0945491194779E-02 1.0945665258787E-02 2.1136936143917E-08 + 467 4.6600000000000E+00 1.0802322691066E-02 1.0802493900777E-02 2.0126018985197E-08 + 468 4.6700000000000E+00 1.0661099530575E-02 1.0661267930776E-02 1.9163591660408E-08 + 469 4.6800000000000E+00 1.0521794771143E-02 1.0521960405929E-02 1.8247321124523E-08 + 470 4.6900000000000E+00 1.0384381836935E-02 1.0384544749724E-02 1.7374986965060E-08 + 471 4.7000000000000E+00 1.0248834513925E-02 1.0248994747465E-02 1.6544475922868E-08 + 472 4.7100000000000E+00 1.0115126945408E-02 1.0115284541788E-02 1.5753776709684E-08 + 473 4.7200000000000E+00 9.9832336275551E-03 9.9833886282167E-03 1.5000975082421E-08 + 474 4.7300000000000E+00 9.8531294050138E-03 9.8532818507595E-03 1.4284249127287E-08 + 475 4.7400000000000E+00 9.7247894665385E-03 9.7249393975420E-03 1.3601864801107E-08 + 476 4.7500000000000E+00 9.5981893406686E-03 9.5983367964843E-03 1.2952171682416E-08 + 477 4.7600000000000E+00 9.4733048914450E-03 9.4734499110177E-03 1.2333598912782E-08 + 478 4.7700000000000E+00 9.3501123141665E-03 9.3502549358403E-03 1.1744651360148E-08 + 479 4.7800000000000E+00 9.2285881311871E-03 9.2287283927150E-03 1.1183905953384E-08 + 480 4.7900000000000E+00 9.1087091877545E-03 9.1088471263071E-03 1.0650008189175E-08 + 481 4.8000000000000E+00 8.9904526478881E-03 8.9905883000627E-03 1.0141668830040E-08 + 482 4.8100000000000E+00 8.8737959902985E-03 8.8739293921280E-03 9.6576607420696E-09 + 483 4.8200000000000E+00 8.7587170043479E-03 8.7588481913089E-03 9.1968158884170E-09 + 484 4.8300000000000E+00 8.6451937860494E-03 8.6453227930714E-03 8.7580224869678E-09 + 485 4.8400000000000E+00 8.5332047341093E-03 8.5333315955826E-03 8.3402222821827E-09 + 486 4.8500000000000E+00 8.4227285460084E-03 8.4228532957924E-03 7.9424079571709E-09 + 487 4.8600000000000E+00 8.3137442141235E-03 8.3138668855551E-03 7.5636206865945E-09 + 488 4.8700000000000E+00 8.2062310218907E-03 8.2063516477920E-03 7.2029477828437E-09 + 489 4.8800000000000E+00 8.1001685400079E-03 8.1002871526943E-03 6.8595204693905E-09 + 490 4.8900000000000E+00 7.9955366226778E-03 7.9956532539656E-03 6.5325117711170E-09 + 491 4.9000000000000E+00 7.8923154038909E-03 7.8924300851051E-03 6.2211344860346E-09 + 492 4.9100000000000E+00 7.7904852937490E-03 7.7905980557306E-03 5.9246392680726E-09 + 493 4.9200000000000E+00 7.6900269748276E-03 7.6901378479412E-03 5.6423128080337E-09 + 494 4.9300000000000E+00 7.5909213985785E-03 7.5910304127197E-03 5.3734760861991E-09 + 495 4.9400000000000E+00 7.4931497817727E-03 7.4932569663749E-03 5.1174827210075E-09 + 496 4.9500000000000E+00 7.3966936029807E-03 7.3967989870226E-03 4.8737174007053E-09 + 497 4.9600000000000E+00 7.3015345990940E-03 7.3016382111064E-03 4.6415943777578E-09 + 498 4.9700000000000E+00 7.2076547618846E-03 7.2077566299571E-03 4.4205560462899E-09 + 499 4.9800000000000E+00 7.1150363346029E-03 7.1151364863910E-03 4.2100715899752E-09 + 500 4.9900000000000E+00 7.0236618086157E-03 7.0237602713471E-03 4.0096356846050E-09 + 501 5.0000000000000E+00 6.9335139200808E-03 6.9336107205624E-03 3.8187672723682E-09 + 502 5.0100000000000E+00 6.8445756466609E-03 6.8446708112848E-03 3.6370083962886E-09 + 503 5.0200000000000E+00 6.7568302042755E-03 6.7569237590257E-03 3.4639230819851E-09 + 504 5.0300000000000E+00 6.6702610438898E-03 6.6703530143482E-03 3.2990962813462E-09 + 505 5.0400000000000E+00 6.5848518483417E-03 6.5849422596944E-03 3.1421328679150E-09 + 506 5.0500000000000E+00 6.5005865292058E-03 6.5006754062491E-03 2.9926566729146E-09 + 507 5.0600000000000E+00 6.4174492236945E-03 6.4175365908411E-03 2.8503095747153E-09 + 508 5.0700000000000E+00 6.3354242915959E-03 6.3355101728804E-03 2.7147506330886E-09 + 509 5.0800000000000E+00 6.2544963122477E-03 6.2545807313329E-03 2.5856552580510E-09 + 510 5.0900000000000E+00 6.1746500815486E-03 6.1747330617307E-03 2.4627144248262E-09 + 511 5.1000000000000E+00 6.0958706090039E-03 6.0959521732185E-03 2.3456339279195E-09 + 512 5.1100000000000E+00 6.0181431148083E-03 6.0182232856357E-03 2.2341336643295E-09 + 513 5.1200000000000E+00 5.9414530269637E-03 5.9415318266345E-03 2.1279469565471E-09 + 514 5.1300000000000E+00 5.8657859784314E-03 5.8658634288316E-03 2.0268199100107E-09 + 515 5.1400000000000E+00 5.7911278043203E-03 5.7912039269971E-03 1.9305107948163E-09 + 516 5.1500000000000E+00 5.7174645391092E-03 5.7175393552758E-03 1.8387894617352E-09 + 517 5.1600000000000E+00 5.6447824139033E-03 5.6448559444439E-03 1.7514367888587E-09 + 518 5.1700000000000E+00 5.5730678537248E-03 5.5731401192001E-03 1.6682441481565E-09 + 519 5.1800000000000E+00 5.5023074748374E-03 5.5023784954892E-03 1.5890129015959E-09 + 520 5.1900000000000E+00 5.4324880821039E-03 5.4325578778602E-03 1.5135539247193E-09 + 521 5.2000000000000E+00 5.3635966663775E-03 5.3636652568573E-03 1.4416871462704E-09 + 522 5.2100000000000E+00 5.2956204019255E-03 5.2956878064433E-03 1.3732411135135E-09 + 523 5.2200000000000E+00 5.2285466438854E-03 5.2286128814561E-03 1.3080525817365E-09 + 524 5.2300000000000E+00 5.1623629257539E-03 5.1624280150975E-03 1.2459661172082E-09 + 525 5.2400000000000E+00 5.0970569569074E-03 5.0971209164533E-03 1.1868337222327E-09 + 526 5.2500000000000E+00 5.0326166201542E-03 5.0326794680458E-03 1.1305144808689E-09 + 527 5.2600000000000E+00 4.9690299693182E-03 4.9690917234170E-03 1.0768742171456E-09 + 528 5.2700000000000E+00 4.9062852268533E-03 4.9063459047439E-03 1.0257851712887E-09 + 529 5.2800000000000E+00 4.8443707814895E-03 4.8444304004829E-03 9.7712569389667E-10 + 530 5.2900000000000E+00 4.7832751859079E-03 4.7833337630466E-03 9.3077995186646E-10 + 531 5.3000000000000E+00 4.7229871544475E-03 4.7230447065090E-03 8.8663764871702E-10 + 532 5.3100000000000E+00 4.6634955608404E-03 4.6635521043416E-03 8.4459376048630E-10 + 533 5.3200000000000E+00 4.6047894359780E-03 4.6048449871791E-03 8.0454828283977E-10 + 534 5.3300000000000E+00 4.5468579657048E-03 4.5469125406132E-03 7.6640598940972E-10 + 535 5.3400000000000E+00 4.4896904886428E-03 4.4897441030171E-03 7.3007620362263E-10 + 536 5.3500000000000E+00 4.4332764940432E-03 4.4333291633968E-03 6.9547258133608E-10 + 537 5.3600000000000E+00 4.3776056196671E-03 4.3776573592722E-03 6.6251290197057E-10 + 538 5.3700000000000E+00 4.3226676496943E-03 4.3227184745855E-03 6.3111887129222E-10 + 539 5.3800000000000E+00 4.2684525126594E-03 4.2685024376374E-03 6.0121593467332E-10 + 540 5.3900000000000E+00 4.2149502794157E-03 4.2149993190508E-03 5.7273309650870E-10 + 541 5.4000000000000E+00 4.1621511611262E-03 4.1621993297618E-03 5.4560274979932E-10 + 542 5.4100000000000E+00 4.1100455072810E-03 4.1100928190373E-03 5.1976051554434E-10 + 543 5.4200000000000E+00 4.0586238037420E-03 4.0586702725193E-03 4.9514508674843E-10 + 544 5.4300000000000E+00 4.0078766708134E-03 4.0079223102952E-03 4.7169808140747E-10 + 545 5.4400000000000E+00 3.9577948613377E-03 3.9578396849946E-03 4.4936390359209E-10 + 546 5.4500000000000E+00 3.9083692588186E-03 3.9084132799111E-03 4.2808960952056E-10 + 547 5.4600000000000E+00 3.8595908755678E-03 3.8596341071498E-03 4.0782478032772E-10 + 548 5.4700000000000E+00 3.8114508508783E-03 3.8114933058001E-03 3.8852140189581E-10 + 549 5.4800000000000E+00 3.7639404492211E-03 3.7639821401326E-03 3.7013374997475E-10 + 550 5.4900000000000E+00 3.7170510584677E-03 3.7170919978214E-03 3.5261828003564E-10 + 551 5.5000000000000E+00 3.6707741881358E-03 3.6708143881900E-03 3.3593352325109E-10 + 552 5.5100000000000E+00 3.6251014676595E-03 3.6251409404810E-03 3.2003998802131E-10 + 553 5.5200000000000E+00 3.5800246446831E-03 3.5800634021505E-03 3.0490006457342E-10 + 554 5.5300000000000E+00 3.5355355833778E-03 3.5355736371842E-03 2.9047793502766E-10 + 555 5.5400000000000E+00 3.4916262627824E-03 3.4916636244382E-03 2.7673948870456E-10 + 556 5.5500000000000E+00 3.4482887751661E-03 3.4483254560017E-03 2.6365223975717E-10 + 557 5.5600000000000E+00 3.4055153244135E-03 3.4055513355824E-03 2.5118524951819E-10 + 558 5.5700000000000E+00 3.3632982244332E-03 3.3633335769146E-03 2.3930905310721E-10 + 559 5.5800000000000E+00 3.3216298975873E-03 3.3216646021886E-03 2.2799558890822E-10 + 560 5.5900000000000E+00 3.2805028731426E-03 3.2805369405022E-03 2.1721813124013E-10 + 561 5.6000000000000E+00 3.2399097857441E-03 3.2399432263338E-03 2.0695122674642E-10 + 562 5.6100000000000E+00 3.1998433739090E-03 3.1998761980368E-03 1.9717063407801E-10 + 563 5.6200000000000E+00 3.1602964785415E-03 3.1603286963542E-03 1.8785326548442E-10 + 564 5.6300000000000E+00 3.1212620414692E-03 3.1212936629545E-03 1.7897713174891E-10 + 565 5.6400000000000E+00 3.0827331039990E-03 3.0827641389881E-03 1.7052129041056E-10 + 566 5.6500000000000E+00 3.0447028054936E-03 3.0447332636637E-03 1.6246579526681E-10 + 567 5.6600000000000E+00 3.0071643819674E-03 3.0071942728442E-03 1.5479164883686E-10 + 568 5.6700000000000E+00 2.9701111647034E-03 2.9701404976629E-03 1.4748075740872E-10 + 569 5.6800000000000E+00 2.9335365788875E-03 2.9335653631589E-03 1.4051588791498E-10 + 570 5.6900000000000E+00 2.8974341422637E-03 2.8974623869312E-03 1.3388062664581E-10 + 571 5.7000000000000E+00 2.8617974638073E-03 2.8618251778127E-03 1.2755934022296E-10 + 572 5.7100000000000E+00 2.8266202424172E-03 2.8266474345618E-03 1.2153713881407E-10 + 573 5.7200000000000E+00 2.7918962656263E-03 2.7919229445732E-03 1.1579984023548E-10 + 574 5.7300000000000E+00 2.7576194083303E-03 2.7576455826064E-03 1.1033393625068E-10 + 575 5.7400000000000E+00 2.7237836315344E-03 2.7238093095326E-03 1.0512656078912E-10 + 576 5.7500000000000E+00 2.6903829811177E-03 2.6904081710991E-03 1.0016545914080E-10 + 577 5.7600000000000E+00 2.6574115866154E-03 2.6574362967109E-03 9.5438958740964E-11 + 578 5.7700000000000E+00 2.6248636600173E-03 2.6248878982301E-03 9.0935941532172E-11 + 579 5.7800000000000E+00 2.5927334945851E-03 2.5927572687923E-03 8.6645817745647E-11 + 580 5.7900000000000E+00 2.5610154636845E-03 2.5610387816391E-03 8.2558500465857E-11 + 581 5.8000000000000E+00 2.5297040196351E-03 2.5297268889683E-03 7.8664381683060E-11 + 582 5.8100000000000E+00 2.4987936925770E-03 2.4988161207993E-03 7.4954309800923E-11 + 583 5.8200000000000E+00 2.4682790893520E-03 2.4683010838557E-03 7.1419567665503E-11 + 584 5.8300000000000E+00 2.4381548924024E-03 2.4381764604634E-03 6.8051851865615E-11 + 585 5.8400000000000E+00 2.4084158586847E-03 2.4084370074637E-03 6.4843253132151E-11 + 586 5.8500000000000E+00 2.3790568185987E-03 2.3790775551438E-03 6.1786237683452E-11 + 587 5.8600000000000E+00 2.3500726749326E-03 2.3500930061804E-03 5.8873629174466E-11 + 588 5.8700000000000E+00 2.3214584018222E-03 2.3214783345997E-03 5.6098591682435E-11 + 589 5.8800000000000E+00 2.2932090437262E-03 2.2932285847525E-03 5.3454613760515E-11 + 590 5.8900000000000E+00 2.2653197144149E-03 2.2653388703030E-03 5.0935492801091E-11 + 591 5.9000000000000E+00 2.2377855959746E-03 2.2378043732327E-03 4.8535320344618E-11 + 592 5.9100000000000E+00 2.2106019378254E-03 2.2106203428590E-03 4.6248468155153E-11 + 593 5.9200000000000E+00 2.1837640557537E-03 2.1837820948666E-03 4.4069574981227E-11 + 594 5.9300000000000E+00 2.1572673309583E-03 2.1572850103546E-03 4.1993533718173E-11 + 595 5.9400000000000E+00 2.1311072091099E-03 2.1311245348954E-03 4.0015479323932E-11 + 596 5.9500000000000E+00 2.1052791994252E-03 2.1052961776089E-03 3.8130777489284E-11 + 597 5.9600000000000E+00 2.0797788737534E-03 2.0797955102490E-03 3.6335013540777E-11 + 598 5.9700000000000E+00 2.0546018656759E-03 2.0546181663032E-03 3.4623981991853E-11 + 599 5.9800000000000E+00 2.0297438696194E-03 2.0297598401058E-03 3.2993676630505E-11 + 600 5.9900000000000E+00 2.0052006399817E-03 2.0052162859638E-03 3.1440281154550E-11 + +# +#ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) +#scalar-relativistic version 4.0.1 06/04/2019 +# +#While it is not required under the terms of the GNU GPL, it is +#suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) +#in any publication utilizing these pseudopotentials. +# +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Al 13.00 3 2 4 psp8 +# +# n l f + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 1.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 2 +# +# l, rc, ep, ncon, nbas, qcut + 0 1.92000 -0.28491 4 8 5.00000 + 1 1.94000 -0.09967 4 8 6.50000 + 2 1.94000 0.05000 4 8 7.20000 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.82255 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 2.80000 + 1 2 2.80000 + 2 2 1.50000 +# +# MODEL CORE CHARGE +# icmod, fcfact, rcfact + 3 5.00000 1.30000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -12.00 12.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.0000 0.0100 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + +# *********************************************************************************************** # +# Copyright (c) 2022 Material Physics & Mechanics Group, Georgia Tech # +# Distributed under GNU General Public License 3 (GPL) (https://www.gnu.org/licenses/) # +# Mostafa Faghih Shojaei, John E. Pask, Andrew J. Medford, and Phanish Suryanarayana. # +# "Soft and transferable pseudopotentials from multi-objective optimization." # +# Computer Physics Communications 283 (2023): 108594. (https://doi.org/10.1016/j.cpc.2022.108594) # +# Acknowledgment: U.S. Department of Energy (DOE), Office of Science (SC): DE-SC0019410 # +# *********************************************************************************************** # +# Ecut (1e-3 Ha/atom accuracy): 9 Ha # +# Ecut (1e-4 Ha/atom accuracy): 14 Ha # +# Mesh size (1e-3 Ha/atom accuracy, 12th order FD): 0.51 Bohr # +# Mesh size (1e-4 Ha/atom accuracy, 12th order FD): 0.41 Bohr # +# These are estimates. Actual spacing should always be determined by refining the mesh # +# (or equivalently increasing Ecut) until desired error is achieved. # +# *********************************************************************************************** # + + diff --git a/tests/outputs/Al_socket_volchange.sparc/single-points/sp_image04/SPARC.inpt b/tests/outputs/Al_socket_volchange.sparc/single-points/sp_image04/SPARC.inpt new file mode 100644 index 00000000..063410cd --- /dev/null +++ b/tests/outputs/Al_socket_volchange.sparc/single-points/sp_image04/SPARC.inpt @@ -0,0 +1,20 @@ +# Input File Generated By SPARC ASE Calculator + +LATVEC: +7.95952644202514 0.00000000000000 0.00000000000000 +0.00000000000000 7.95952644202514 0.00000000000000 +0.00000000000000 0.00000000000000 7.95952644202514 +LATVEC_SCALE: 1.00000000000000 1.00000000000000 1.00000000000000 +BC: P P P +EXCHANGE_CORRELATION: GGA_PBE +FD_GRID: 16 16 16 +KPOINT_GRID: 1 1 1 +PRECOND_KERKER_THRESH: 0.00000000000000 +ELEC_TEMP_TYPE: Fermi-Dirac +ELEC_TEMP: 300.00000000000000 +MIXING_PARAMETER: 1.00000000000000 +TOL_SCF: 0.00100000000000 +RELAX_FLAG: 0 +CALC_STRESS: 1 +PRINT_ATOMS: 1 +PRINT_FORCES: 1 diff --git a/tests/outputs/Al_socket_volchange.sparc/single-points/sp_image04/SPARC.ion b/tests/outputs/Al_socket_volchange.sparc/single-points/sp_image04/SPARC.ion new file mode 100644 index 00000000..8ccb07bc --- /dev/null +++ b/tests/outputs/Al_socket_volchange.sparc/single-points/sp_image04/SPARC.ion @@ -0,0 +1,15 @@ +# Ion File Generated by SPARC ASE Calculator +# +# ASE-SORT: +# 0 1 2 3 +# END ASE-SORT + +ATOM_TYPE: Al +N_TYPE_ATOM: 4 +PSEUDO_POT: 13_Al_3_1.9_1.9_pbe_n_v1.0.psp8 +COORD: +0.00993696901131 0.09825619399092 -0.19572749311097 +0.13631396708380 3.89755378868187 3.66834385305440 +3.85246842744257 0.11763888703045 4.04506082397363 +3.75424789751787 4.10135131357279 -0.01729220451054 + diff --git a/tests/outputs/Al_socket_volchange.sparc/single-points/sp_image04/SPARC.out b/tests/outputs/Al_socket_volchange.sparc/single-points/sp_image04/SPARC.out new file mode 100644 index 00000000..a9701278 --- /dev/null +++ b/tests/outputs/Al_socket_volchange.sparc/single-points/sp_image04/SPARC.out @@ -0,0 +1,134 @@ +*************************************************************************** +* SPARC (version Oct 31, 2023) * +* Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * +* Distributed under GNU General Public License 3 (GPL) * +* Start time: Thu Jan 18 08:03:29 2024 * +*************************************************************************** + Input parameters +*************************************************************************** +LATVEC_SCALE: 1 1 1 +LATVEC: +7.959526442025140 0.000000000000000 0.000000000000000 +0.000000000000000 7.959526442025140 0.000000000000000 +0.000000000000000 0.000000000000000 7.959526442025140 +FD_GRID: 16 16 16 +FD_ORDER: 12 +BC: P P P +KPOINT_GRID: 1 1 1 +KPOINT_SHIFT: 0 0 0 +SPIN_TYP: 0 +ELEC_TEMP_TYPE: Fermi-Dirac +SMEARING: 0.000950043469 +EXCHANGE_CORRELATION: GGA_PBE +NSTATES: 12 +CHEB_DEGREE: 17 +CHEFSI_BOUND_FLAG: 0 +CALC_STRESS: 1 +MAXIT_SCF: 100 +MINIT_SCF: 2 +MAXIT_POISSON: 3000 +TOL_SCF: 1.00E-03 +POISSON_SOLVER: AAR +TOL_POISSON: 1.00E-05 +TOL_LANCZOS: 1.00E-02 +TOL_PSEUDOCHARGE: 1.00E-06 +MIXING_VARIABLE: density +MIXING_PRECOND: kerker +TOL_PRECOND: 2.47E-04 +PRECOND_KERKER_KTF: 1 +PRECOND_KERKER_THRESH: 0 +MIXING_PARAMETER: 1 +MIXING_HISTORY: 7 +PULAY_FREQUENCY: 1 +PULAY_RESTART: 0 +REFERENCE_CUTOFF: 0.5 +RHO_TRIGGER: 4 +NUM_CHEFSI: 1 +FIX_RAND: 0 +VERBOSITY: 1 +PRINT_FORCES: 1 +PRINT_ATOMS: 1 +PRINT_EIGEN: 0 +PRINT_DENSITY: 0 +PRINT_ENERGY_DENSITY: 0 +OUTPUT_FILE: SPARC +*************************************************************************** + Cell +*************************************************************************** +Lattice vectors (Bohr): +7.959526442025140 0.000000000000000 0.000000000000000 +0.000000000000000 7.959526442025140 0.000000000000000 +0.000000000000000 0.000000000000000 7.959526442025140 +Volume: 5.0426832518E+02 (Bohr^3) +Density: 2.1402524928E-01 (amu/Bohr^3), 2.3983397756E+00 (g/cc) +*************************************************************************** + Parallelization +*************************************************************************** +NP_SPIN_PARAL: 1 +NP_KPOINT_PARAL: 1 +NP_BAND_PARAL: 2 +NP_DOMAIN_PARAL: 1 1 1 +NP_DOMAIN_PHI_PARAL: 1 1 2 +EIG_SERIAL_MAXNS: 1500 +*************************************************************************** + Initialization +*************************************************************************** +Number of processors : 2 +Mesh spacing : 0.49747 (Bohr) +Number of symmetry adapted k-points: 1 +Output printed to : SPARC.out +Total number of atom types : 1 +Total number of atoms : 4 +Total number of electrons : 12 +Atom type 1 (valence electrons) : Al 3 +Pseudopotential : 13_Al_3_1.9_1.9_pbe_n_v1.0.psp8 +Atomic mass : 26.9815385 +Pseudocharge radii of atom type 1 : 6.96 6.96 6.96 (x, y, z dir) +Number of atoms of type 1 : 4 +Estimated total memory usage : 3.65 MB +Estimated memory per processor : 1.82 MB +=================================================================== + Self Consistent Field (SCF#1) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.2638424656E+00 1.661E-01 0.021 +2 -2.2649136625E+00 1.614E-01 0.007 +3 -2.2650644145E+00 1.288E-01 0.007 +4 -2.2644340019E+00 7.870E-02 0.007 +5 -2.2643584811E+00 5.692E-02 0.007 +6 -2.2642932464E+00 1.747E-02 0.007 +7 -2.2642967695E+00 2.116E-02 0.006 +8 -2.2642870741E+00 1.999E-03 0.007 +9 -2.2642863971E+00 3.966E-04 0.006 +Total number of SCF: 9 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.2642863971E+00 (Ha/atom) +Total free energy : -9.0571455883E+00 (Ha) +Band structure energy : 2.9390064321E-01 (Ha) +Exchange correlation energy : -4.2455628579E+00 (Ha) +Self and correction energy : -1.2498818173E+01 (Ha) +-Entropy*kb*T : -3.4559385822E-03 (Ha) +Fermi level : 9.7624136749E-02 (Ha) +RMS force : 4.4180867805E-03 (Ha/Bohr) +Maximum force : 4.8718651470E-03 (Ha/Bohr) +Time for force calculation : 0.013 (sec) +Pressure : 2.4436910523E+00 (GPa) +Maximum stress : 1.1075645456E+01 (GPa) +Time for stress calculation : 0.025 (sec) +*************************************************************************** + Timing info +*************************************************************************** +Total walltime : 0.189 sec +___________________________________________________________________________ + +*************************************************************************** +* Material Physics & Mechanics Group, Georgia Tech * +* PI: Phanish Suryanarayana * +* List of contributors: See the documentation * +* Citation: See README.md or the documentation for details * +* Acknowledgements: U.S. DOE SC (DE-SC0019410), U.S. DOE NNSA (ASC) * +* {Preliminary developments: U.S. NSF (1333500,1663244,1553212)} * +*************************************************************************** + diff --git a/tests/outputs/Al_socket_volchange.sparc/single-points/sp_image04/SPARC.static b/tests/outputs/Al_socket_volchange.sparc/single-points/sp_image04/SPARC.static new file mode 100644 index 00000000..1d2c0ca0 --- /dev/null +++ b/tests/outputs/Al_socket_volchange.sparc/single-points/sp_image04/SPARC.static @@ -0,0 +1,18 @@ +*************************************************************************** + Atom positions +*************************************************************************** +Fractional coordinates of Al: + 0.0012484372 0.0123444774 0.9754096560 + 0.0171258891 0.4896715674 0.4608746362 + 0.4840072403 0.0147796339 0.5082037045 + 0.4716672436 0.5152757948 0.9978274833 +Total free energy (Ha): -9.057145588265648E+00 +Atomic forces (Ha/Bohr): + -4.2339372674E-03 -5.6593650263E-04 -1.2339977349E-03 + -3.6671313053E-03 2.3923983267E-03 -1.1977998972E-03 + 4.1355210899E-03 -1.8214502291E-03 1.8206741576E-03 + 3.7655474828E-03 -5.0115948835E-06 6.1112347455E-04 +Stress (GPa): + -5.5026184590E+00 3.5780834926E-01 4.4240743901E-01 + 3.5780834926E-01 9.2471907584E+00 -2.1332362749E-01 + 4.4240743901E-01 -2.1332362749E-01 -1.1075645456E+01 diff --git a/tests/outputs/Al_socket_volchange.sparc/single-points/sp_image04/sparc.log b/tests/outputs/Al_socket_volchange.sparc/single-points/sp_image04/sparc.log new file mode 100644 index 00000000..7c741543 --- /dev/null +++ b/tests/outputs/Al_socket_volchange.sparc/single-points/sp_image04/sparc.log @@ -0,0 +1,1248 @@ + +******************************************************************************** +SPARC program started by SPARC-X-API at 2024-01-18T08:03:29.780059 +command: mpirun -n 2 --oversubscribe ../../../../lib/sparc -name SPARC + + +Creating SPARC_INPUT_MPI datatype took 0.008 ms +Initializing ... +Checking input arguments parsed by command line. + +Checking inputs parsed by commandline took 0.395 ms + +Set default values took 0.002 ms +Reading input file SPARC.inpt + +Reading input file took 3.591 ms +Reading ion file SPARC.ion +Number of atom types : 1. +Total number of atoms: 4. + +Time for finding element is 0.000 ms +Element type for atom_type Al is Al +Default atomic mass for Al is 26.981538 +pseudo_dir # 1 = 13_Al_3_1.9_1.9_pbe_n_v1.0.psp8 + +Reading ion file took 3.121 ms +Reading pseudopotential (PSP) file. +Reading pseudopotential: 13_Al_3_1.9_1.9_pbe_n_v1.0.psp8 +Input element type: Al +pspcod = 8, pspxc = 11 + +fchrg = 5.00000000 > 0.0 (icmod != 0) +This pseudopotential contains non-linear core correction. + +fchrg = 5.000000, READING MODEL CORE CHARGE! + +l = 0, r_core read 1.92652, change to rmax where |UdV| < 1E-8, 1.94000. +l = 1, r_core read 1.94971, change to rmax where |UdV| < 1E-8, 1.96000. +l = 2, r_core read 1.94971, change to rmax where |UdV| < 1E-8, 1.96000. + +Reading pseudopotential file took 4.905 ms + +Freeing SPARC_INPUT_MPI datatype took 0.001 ms +Broadcasting Atom info. using MPI_Pack & MPI_Unpack in SPARC took 0.037 ms +XC GGA_PBE decomposition: +ixc: 2 3 0 0, with option 1 1 +isgradient 1, usefock: 0 +spin_typ: 0, SOC_flag: 0, Nspin: 1, Nspinor: 1, Nspinor_eig 1, occfac 2.00 +Nspdentd: 1, Nspdend: 1, Nspden: 1, Nmag: 0 + +Checking existence of (0) out file(s) took 0.535 ms + + +CELL_TYP: 0 + + +Range: + 7.959526 7.959526 7.959526 + +COORD AFTER MAPPING: + 0.009937 0.098256 7.763799 + 0.136314 3.897554 3.668344 + 3.852468 0.117639 4.045061 + 3.754248 4.101351 7.942234 + +Max eigenvalue of -0.5*Lap is 42.8703147347771, time taken: 0.026 ms +h_eff = 0.50, npl = 17 +[k1_red,k2_red,k3_red] = 0.0000 0.0000 0.0000 +After symmetry reduction, Nkpts_sym = 1 +k1[ 0]: 0.0000, k2[ 0]: 0.0000, k3[ 0]: 0.0000, kptwt[ 0]: 1.000 + +rank = 0, Copying data from SPARC_Input into SPARC & set up subcomm took 1.177 ms +Set up communicators. + +--set up spincomm took 0.071 ms + +--set up kptcomm took 0.005 ms + + kpt_topo #0, kptcomm topology dims = {1, 1, 2}, nodes/proc = {16.00,16.00,8.00} + +--set up bandcomm took 0.005 ms +rank = 0, dmcomm dims = {1, 1, 1} +gridsizes = [16, 16, 16], Nstates = 12, dmcomm dims = [1, 1, 1] + +--set up dmcomm took 0.026 ms + +--set up blacscomm took 0.014 ms +rank = 0, size_blacscomm = 2, ScaLAPACK topology Dims = (2, 1) +nproc = 2, size_blacscomm = 2 = dims[0] * dims[1] = (2, 1) +rank = 0, my blacs rank = 0, BLCYC size (4096, 6), actual size (4096, 6) +rank = 0, mb = nb = 12, mbQ = nbQ = 64 +rank = 0, nr_Hp = 12, nc_Hp = 12 +======================================================================== +Poisson domain decomposition:np total = 2, {Nx, Ny, Nz} = {16, 16, 16} +nproc used = 2 = {1, 1, 2}, nodes/proc = {16.00, 16.00, 8.00} + + +--set up dmcomm_phi took 0.020 ms +======Set_D2D_Target: find receivers in each process (c_ndgrid) in send_comm took 0.000 ms +======Set_D2D_Target: Gather and Scatter receivers in send_comm took 0.003 ms + +----------------------------------------------- +Parallelization summary +Total number of processors: 2 +----------------------------------------------- +== Psi domain == +Total number of processors used for Psi domain: 2 +npspin : 1 +# of spin per spincomm : 1 +npkpt : 1 +# of k-points per kptcomm : 1 +npband : 2 +# of bands per bandcomm : 6 +npdomain: 1 +Embeded Cartesian topology dims: (1,1,1) +# of FD-grid points per processor: 4096 = (16,16,16) +----------------------------------------------- +== Phi domain == +Total number of processors used for Phi domain: 2 +Embeded Cartesian topology dims: (1,1,2) +# of FD-grid points per processor: 2048 = (16,16,8) +----------------------------------------------- + +Calculate_SplineDerivRadFun took 0.062 ms +Rbmax_x = 14.974704, Rbmax_y = 14.974704, Rbmax_z = 14.974704 +rlen_ex = 79507, nxp = 43, nyp = 43, nzp = 43 +time spent on qsort: 0.272 ms. +time spent on vectorized spline interp: 0.356 ms. +Z = 3,rb_x = 8.467352,rb_y = 8.467352,rb_z = 8.467352,error = 8.631E-11,Bint = -2.9999999999137 +Z = 3,rb_x = 5.213676,rb_y = 5.213676,rb_z = 5.213676,error = 4.137E-06,Bint = -3.0000041365949 +Z = 3,rb_x = 6.840514,rb_y = 6.840514,rb_z = 6.840514,error = 4.142E-07,Bint = -2.9999995858113 +Z = 3,rb_x = 6.027095,rb_y = 6.027095,rb_z = 6.027095,error = 2.977E-06,Bint = -3.0000029765867 +Z = 3,rb_x = 6.433805,rb_y = 6.433805,rb_z = 6.433805,error = 2.977E-06,Bint = -3.0000029765867 +dx = 0.497470, dy = 0.497470, dz = 0.497470, Ncube_x = 14, Ncube_y = 14, Ncube_z = 14 +ityp = 0, converged in 5 iters, err_cur = 4.14E-07, TOL = 1.00E-06, rb = {6.840514, 6.840514, 6.840514}, after proj to grid rb = {6.964586, 6.964586, 6.964586} +time for finding rb using bisection: 0.319 ms. + +Calculating rb for all atom types took 1.397 ms +---------------------- +Estimated memory usage +Total: 3.65 MB +orbitals : 2.44 MB +global sized vectors : 896.00 kB +subspace matrices : 3.38 kB +others : 339.54 kB +---------------------------------------------- +Estimated memory usage per processor: 1.82 MB +SocketSCFCOUNT is 0 +Start ground-state calculation. + +Computing nearest neighbor distance (5.314 Bohr) takes 0.001 ms +Calculating electron density ... +Finding atoms that influence the local process domain ... + +Finding influencing atoms took 0.005 ms +Calculating pseudocharge density ... +the global sum of int_b = -12.0000009003136, sum_int_rho = 11.6716435503922 +PosCharge = 12.000000900314, NegCharge = -11.671643550392, scal_fac = 1.028132914487 +After scaling, int_rho = 12.0000009003136, PosCharge + NegCharge - NetCharge = 8.882e-15 +--Calculate Vref took 0.345 ms +--Calculate rho_guess took 1.945 ms + + integral of b = -12.0000009003136, + int{b} + Nelectron + NetCharge = -9.003e-07, + Esc = -12.4988181725495, + MPI_Allreduce took 0.009 ms + +Calculating b & b_ref took 4.634 ms +Finding atoms that has nonlocal influence on the local process domain ... +rank = 0, time for nonlocal influencing atoms: 0.019 ms + +Finding nonlocal influencing atoms in psi-domain took 0.022 ms +Calculate nonlocal projectors ... +rank = 0, Time for spherical harmonics: 0.022 ms + +Calculating nonlocal projectors in psi-domain took 0.075 ms +Finding atoms that has nonlocal influence on the local process domain ... +rank = 0, time for nonlocal influencing atoms: 0.008 ms + +Finding nonlocal influencing atoms in kptcomm_topo took 0.010 ms +Calculate nonlocal projectors ... +rank = 0, Time for spherical harmonics: 0.011 ms + +Calculating nonlocal projectors in kptcomm_topo took 0.035 ms +Initializing Kohn-Sham orbitals ... +Finished setting random orbitals. Time taken: 0.259 ms +Initializing electron density ... +Start SCF calculation ... +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000090031363, int_rho = 12.00000090031362, int_b + int_rho = -8.882e-15, checking this took 0.005 ms +2-norm of RHS = 37.1810483018285, which took 0.007 ms + +iter_count = 60, r_2norm = 2.848e-04, tol*||rhs|| = 3.718e-04 + +Anderson update took 0.763 ms, out of which F'*F took 0.216 ms; b-Ax took 1.416 ms, out of which Lap took 1.381 ms +Solving Poisson took 2.664 ms +rank = 0, XC calculation took 0.301 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.099 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 4096) to all bandcomms took 0.013 ms +rank = 0, Veff calculation and Bcast (non-blocking) took 0.136 ms +------------- +SCF iter 1 +------------- + +Time for setting up initial guess for Lanczos: 0.022 ms + +Start Lanczos algorithm ... +Wait for veff to be bcasted took 0.000 ms +rank = 0, One H*x took 0.046 ms + Lanczos iter 19, eigmin = -0.222753664, eigmax = 42.541929116, err_eigmin = 5.927e-05, err_eigmax = 8.463e-03, taking 0.899 ms. +rank = 0, Lanczos took 0.908 ms, eigmin = -0.222753663930, eigmax = 42.967348407486 + + Chebfilt 1, in Chebyshev filtering, lambda_cutoff = 21.322297, lowerbound = -0.322754, upperbound = 42.967348 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 3.133 ms +rank = 0, Distribute orbital to block cyclic format took 0.218 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.150 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.384 ms +rank = 0, finding HY took 0.222 ms +rank = 0, distributing HY into block cyclic form took 0.096 ms +rank = 0, finding Y'*HY took 0.031 ms +Rank 0, Project_Hamiltonian used 0.753 ms +Total time for projection: 0.757 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.211 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.068 ms +rank = 0, Solve_Generalized_EigenProblem used 0.292 ms + first calculated eigval = 0.415895281215812 + last calculated eigval = 1.599237273212120 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = 0.41589528121581 +lambda[ 2] = 0.74625566714782 +lambda[ 3] = 0.86849329902793 +lambda[ 4] = 0.87009813303784 +lambda[ 5] = 1.00675496134918 +lambda[ 6] = 1.05003271648879 +lambda[ 7] = 1.14101934060423 +lambda[ 8] = 1.27901544146137 +lambda[ 9] = 1.37626168415319 +lambda[ 10] = 1.41379554101324 +lambda[ 11] = 1.50047326048839 +lambda[ 12] = 1.59923727321212 +==subpsace eigenproblem: bcast eigvals took 0.001 ms +Total time for solving subspace eigenvalue problem: 0.295 ms +rank = 0, subspace rotation using ScaLAPACK took 0.026 ms +rank = 0, Distributing orbital back into band + domain format took 0.034 ms +rank = 0, Subspace_Rotation used 0.089 ms + +Total time for subspace rotation: 0.091 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.041 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 1.127135719438 calculate fermi energy took 0.044 ms + + Chebfilt 2, in Chebyshev filtering, lambda_cutoff = 1.699237, lowerbound = -0.322754, upperbound = 42.967348 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 3.236 ms +rank = 0, Distribute orbital to block cyclic format took 0.046 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.033 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.093 ms +rank = 0, finding HY took 0.188 ms +rank = 0, distributing HY into block cyclic form took 0.063 ms +rank = 0, finding Y'*HY took 0.032 ms +Rank 0, Project_Hamiltonian used 0.401 ms +Total time for projection: 0.402 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.024 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.045 ms +rank = 0, Solve_Generalized_EigenProblem used 0.093 ms + first calculated eigval = -0.192099554038594 + last calculated eigval = 0.492007314922711 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.19209955403859 +lambda[ 2] = 0.08298229934055 +lambda[ 3] = 0.11351639186103 +lambda[ 4] = 0.13173056013087 +lambda[ 5] = 0.15473633423369 +lambda[ 6] = 0.21852599413585 +lambda[ 7] = 0.34493274937120 +lambda[ 8] = 0.37792359644364 +lambda[ 9] = 0.39354972628601 +lambda[ 10] = 0.44559074472424 +lambda[ 11] = 0.46380950755317 +lambda[ 12] = 0.49200731492271 +==subpsace eigenproblem: bcast eigvals took 0.001 ms +Total time for solving subspace eigenvalue problem: 0.095 ms +rank = 0, subspace rotation using ScaLAPACK took 0.025 ms +rank = 0, Distributing orbital back into band + domain format took 0.034 ms +rank = 0, Subspace_Rotation used 0.092 ms + +Total time for subspace rotation: 0.095 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.331049128206 calculate fermi energy took 0.006 ms + + Chebfilt 3, in Chebyshev filtering, lambda_cutoff = 0.592007, lowerbound = -0.322754, upperbound = 42.967348 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 3.224 ms +rank = 0, Distribute orbital to block cyclic format took 0.041 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.030 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.081 ms +rank = 0, finding HY took 0.207 ms +rank = 0, distributing HY into block cyclic form took 0.066 ms +rank = 0, finding Y'*HY took 0.030 ms +Rank 0, Project_Hamiltonian used 0.406 ms +Total time for projection: 0.407 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.019 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.038 ms +rank = 0, Solve_Generalized_EigenProblem used 0.064 ms + first calculated eigval = -0.222203242068856 + last calculated eigval = 0.396748981374662 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22220324206886 +lambda[ 2] = 0.05760989465958 +lambda[ 3] = 0.06335386870202 +lambda[ 4] = 0.08535170867541 +lambda[ 5] = 0.09756031791048 +lambda[ 6] = 0.10166286018713 +lambda[ 7] = 0.14269212680924 +lambda[ 8] = 0.33156558722747 +lambda[ 9] = 0.34582864541348 +lambda[ 10] = 0.34862240175173 +lambda[ 11] = 0.35679422372883 +lambda[ 12] = 0.39674898137466 +==subpsace eigenproblem: bcast eigvals took 0.001 ms +Total time for solving subspace eigenvalue problem: 0.066 ms +rank = 0, subspace rotation using ScaLAPACK took 0.025 ms +rank = 0, Distributing orbital back into band + domain format took 0.051 ms +rank = 0, Subspace_Rotation used 0.087 ms + +Total time for subspace rotation: 0.088 ms +collect_all_lambda took: 0.000 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.128808506478 calculate fermi energy took 0.004 ms + + Chebfilt 4, in Chebyshev filtering, lambda_cutoff = 0.496749, lowerbound = -0.322754, upperbound = 42.967348 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 3.113 ms +rank = 0, Distribute orbital to block cyclic format took 0.041 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.031 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.080 ms +rank = 0, finding HY took 0.205 ms +rank = 0, distributing HY into block cyclic form took 0.037 ms +rank = 0, finding Y'*HY took 0.030 ms +Rank 0, Project_Hamiltonian used 0.390 ms +Total time for projection: 0.392 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.023 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.044 ms +rank = 0, Solve_Generalized_EigenProblem used 0.082 ms + first calculated eigval = -0.222917417907689 + last calculated eigval = 0.366675236871636 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22291741790769 +lambda[ 2] = 0.05617266317762 +lambda[ 3] = 0.05949610690794 +lambda[ 4] = 0.06459375439780 +lambda[ 5] = 0.09651284762708 +lambda[ 6] = 0.09966332346357 +lambda[ 7] = 0.10216983171483 +lambda[ 8] = 0.32861249385950 +lambda[ 9] = 0.34164072555322 +lambda[ 10] = 0.34423384329716 +lambda[ 11] = 0.35036113474139 +lambda[ 12] = 0.36667523687164 +==subpsace eigenproblem: bcast eigvals took 0.001 ms +Total time for solving subspace eigenvalue problem: 0.085 ms +rank = 0, subspace rotation using ScaLAPACK took 0.026 ms +rank = 0, Distributing orbital back into band + domain format took 0.076 ms +rank = 0, Subspace_Rotation used 0.114 ms + +Total time for subspace rotation: 0.115 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.100943251268 calculate fermi energy took 0.005 ms +rank = 0, --- Calculate rho: sum over local bands took 0.007 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.010 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.002 ms +rank = 0, Calculating density and magnetization took 16.724 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.007 ms +rank = 0, Transfering density and magnetization took 0.008 ms +Etot = -9.055369862328 +Eband = 0.308182695619 +E1 = 3.071196782824 +E2 = -0.134743077866 +E3 = -4.221023931473 +Exc = -4.289639634521 +Esc = -12.498818172550 +Entropy = -0.002058543040 +dE = 0.000e+00, dEband = 7.705e-02 +rank = 0, Calculating/Estimating energy took 0.027 ms, Etot = -9.055369862, dEtot = 2.264e+00, dEband = 7.705e-02 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.8259878751498, which took 0.003 ms + +iter_count = 36, r_2norm = 4.932e-05, tol*||rhs|| = 2.044e-04 + +Anderson update took 0.254 ms, out of which F'*F took 0.181 ms; b-Ax took 0.902 ms, out of which Lap took 0.880 ms +rank = 0, Mixing (+ precond) took 1.426 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000090031363, int_rho = 12.00000090031362, int_b + int_rho = -8.882e-15, checking this took 0.004 ms +2-norm of RHS = 38.3969888181182, which took 0.003 ms + +iter_count = 48, r_2norm = 1.029e-04, tol*||rhs|| = 3.840e-04 + +Anderson update took 0.406 ms, out of which F'*F took 0.161 ms; b-Ax took 1.467 ms, out of which Lap took 1.438 ms +Solving Poisson took 2.062 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.007 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 4096) to all bandcomms took 0.007 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.037 ms + +This SCF took 20.583 ms, scf error = 1.661e-01 +------------- +SCF iter 2 +------------- + + Chebfilt 5, in Chebyshev filtering, lambda_cutoff = 0.466675, lowerbound = -0.222917, upperbound = 42.967348 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 3.471 ms +rank = 0, Distribute orbital to block cyclic format took 0.058 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.032 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.101 ms +rank = 0, finding HY took 0.205 ms +rank = 0, distributing HY into block cyclic form took 0.045 ms +rank = 0, finding Y'*HY took 0.029 ms +Rank 0, Project_Hamiltonian used 0.395 ms +Total time for projection: 0.396 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.049 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.043 ms +rank = 0, Solve_Generalized_EigenProblem used 0.105 ms + first calculated eigval = -0.222955964789380 + last calculated eigval = 0.354168794453032 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22295596478938 +lambda[ 2] = 0.05762418561914 +lambda[ 3] = 0.05981178780715 +lambda[ 4] = 0.06120318203652 +lambda[ 5] = 0.09617362074054 +lambda[ 6] = 0.09657916887360 +lambda[ 7] = 0.09943680233312 +lambda[ 8] = 0.32996802015161 +lambda[ 9] = 0.33961256198495 +lambda[ 10] = 0.34229261167954 +lambda[ 11] = 0.34766730968904 +lambda[ 12] = 0.35416879445303 +==subpsace eigenproblem: bcast eigvals took 0.001 ms +Total time for solving subspace eigenvalue problem: 0.107 ms +rank = 0, subspace rotation using ScaLAPACK took 0.028 ms +rank = 0, Distributing orbital back into band + domain format took 0.053 ms +rank = 0, Subspace_Rotation used 0.093 ms + +Total time for subspace rotation: 0.094 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.098311745089 calculate fermi energy took 0.005 ms +rank = 0, --- Calculate rho: sum over local bands took 0.006 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.015 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.002 ms +rank = 0, Calculating density and magnetization took 4.141 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.006 ms +rank = 0, Transfering density and magnetization took 0.020 ms +Etot = -9.059654649928 +Eband = 0.298288404177 +E1 = 3.181130204407 +E2 = -0.022406846191 +E3 = -4.200107691108 +Exc = -4.260371371155 +Esc = -12.498818172550 +Entropy = -0.002398252107 +dE = 0.000e+00, dEband = 2.474e-03 +rank = 0, Calculating/Estimating energy took 0.062 ms, Etot = -9.059654650, dEtot = 1.071e-03, dEband = 2.474e-03 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.4618031429141, which took 0.003 ms + +iter_count = 36, r_2norm = 6.716e-05, tol*||rhs|| = 1.143e-04 + +Anderson update took 0.230 ms, out of which F'*F took 0.154 ms; b-Ax took 0.809 ms, out of which Lap took 0.790 ms +rank = 0, Mixing (+ precond) took 1.292 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000090031363, int_rho = 12.00000090031362, int_b + int_rho = -1.421e-14, checking this took 0.002 ms +2-norm of RHS = 38.5745926624445, which took 0.003 ms + +iter_count = 42, r_2norm = 1.466e-04, tol*||rhs|| = 3.857e-04 + +Anderson update took 0.323 ms, out of which F'*F took 0.142 ms; b-Ax took 0.889 ms, out of which Lap took 0.865 ms +Solving Poisson took 1.384 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.009 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 4096) to all bandcomms took 0.010 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.040 ms + +This SCF took 7.312 ms, scf error = 1.614e-01 +------------- +SCF iter 3 +------------- + + Chebfilt 6, in Chebyshev filtering, lambda_cutoff = 0.454169, lowerbound = -0.222956, upperbound = 42.967348 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 3.367 ms +rank = 0, Distribute orbital to block cyclic format took 0.060 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.031 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.099 ms +rank = 0, finding HY took 0.207 ms +rank = 0, distributing HY into block cyclic form took 0.049 ms +rank = 0, finding Y'*HY took 0.029 ms +Rank 0, Project_Hamiltonian used 0.403 ms +Total time for projection: 0.404 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.052 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.038 ms +rank = 0, Solve_Generalized_EigenProblem used 0.100 ms + first calculated eigval = -0.223200179327254 + last calculated eigval = 0.352045070185110 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22320017932725 +lambda[ 2] = 0.05691830709114 +lambda[ 3] = 0.05933667213616 +lambda[ 4] = 0.06091622447279 +lambda[ 5] = 0.09388253705819 +lambda[ 6] = 0.09804035248309 +lambda[ 7] = 0.09983822484426 +lambda[ 8] = 0.32866037904690 +lambda[ 9] = 0.33879615327918 +lambda[ 10] = 0.34241692016283 +lambda[ 11] = 0.34558940048872 +lambda[ 12] = 0.35204507018511 +==subpsace eigenproblem: bcast eigvals took 0.001 ms +Total time for solving subspace eigenvalue problem: 0.102 ms +rank = 0, subspace rotation using ScaLAPACK took 0.026 ms +rank = 0, Distributing orbital back into band + domain format took 0.058 ms +rank = 0, Subspace_Rotation used 0.093 ms + +Total time for subspace rotation: 0.094 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.098950605837 calculate fermi energy took 0.014 ms +rank = 0, --- Calculate rho: sum over local bands took 0.007 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.009 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.002 ms +rank = 0, Calculating density and magnetization took 4.039 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.007 ms +rank = 0, Transfering density and magnetization took 0.020 ms +Etot = -9.060257658029 +Eband = 0.292842017894 +E1 = 3.199902637368 +E2 = -0.007186216894 +E3 = -4.194417213399 +Exc = -4.253477757180 +Esc = -12.498818172550 +Entropy = -0.002309813855 +dE = 0.000e+00, dEband = 1.362e-03 +rank = 0, Calculating/Estimating energy took 0.046 ms, Etot = -9.060257658, dEtot = 1.508e-04, dEband = 1.362e-03 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.2078619027036, which took 0.003 ms + +iter_count = 36, r_2norm = 3.859e-05, tol*||rhs|| = 5.144e-05 + +Anderson update took 0.260 ms, out of which F'*F took 0.172 ms; b-Ax took 0.888 ms, out of which Lap took 0.868 ms +rank = 0, Mixing (+ precond) took 1.442 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000090031363, int_rho = 12.00000090031363, int_b + int_rho = -7.105e-15, checking this took 0.004 ms +2-norm of RHS = 38.7248260163001, which took 0.003 ms + +iter_count = 42, r_2norm = 9.573e-05, tol*||rhs|| = 3.872e-04 + +Anderson update took 0.367 ms, out of which F'*F took 0.174 ms; b-Ax took 0.969 ms, out of which Lap took 0.946 ms +Solving Poisson took 1.511 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.033 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 4096) to all bandcomms took 0.006 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.065 ms + +This SCF took 7.408 ms, scf error = 1.288e-01 +------------- +SCF iter 4 +------------- + + Chebfilt 7, in Chebyshev filtering, lambda_cutoff = 0.452045, lowerbound = -0.223200, upperbound = 42.967348 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 3.100 ms +rank = 0, Distribute orbital to block cyclic format took 0.060 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.032 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.100 ms +rank = 0, finding HY took 0.232 ms +rank = 0, distributing HY into block cyclic form took 0.049 ms +rank = 0, finding Y'*HY took 0.030 ms +Rank 0, Project_Hamiltonian used 0.441 ms +Total time for projection: 0.443 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.048 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.042 ms +rank = 0, Solve_Generalized_EigenProblem used 0.099 ms + first calculated eigval = -0.223263429616541 + last calculated eigval = 0.350163186716183 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22326342961654 +lambda[ 2] = 0.05676505965874 +lambda[ 3] = 0.05915726869498 +lambda[ 4] = 0.06093805324467 +lambda[ 5] = 0.09583970100062 +lambda[ 6] = 0.09715062415390 +lambda[ 7] = 0.09836265165474 +lambda[ 8] = 0.32802409521144 +lambda[ 9] = 0.33884357703750 +lambda[ 10] = 0.34127600395181 +lambda[ 11] = 0.34452980723016 +lambda[ 12] = 0.35016318671618 +==subpsace eigenproblem: bcast eigvals took 0.001 ms +Total time for solving subspace eigenvalue problem: 0.102 ms +rank = 0, subspace rotation using ScaLAPACK took 0.026 ms +rank = 0, Distributing orbital back into band + domain format took 0.035 ms +rank = 0, Subspace_Rotation used 0.073 ms + +Total time for subspace rotation: 0.074 ms +collect_all_lambda took: 0.000 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.097960632835 calculate fermi energy took 0.044 ms +rank = 0, --- Calculate rho: sum over local bands took 0.008 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.012 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.002 ms +rank = 0, Calculating density and magnetization took 3.826 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.006 ms +rank = 0, Transfering density and magnetization took 0.012 ms +Etot = -9.057736007496 +Eband = 0.294387975926 +E1 = 3.213696658930 +E2 = 0.006292940204 +E3 = -4.191478331143 +Exc = -4.249148989992 +Esc = -12.498818172550 +Entropy = -0.003038870749 +dE = 0.000e+00, dEband = 3.865e-04 +rank = 0, Calculating/Estimating energy took 0.114 ms, Etot = -9.057736007, dEtot = 6.304e-04, dEband = 3.865e-04 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.1496831564138, which took 0.003 ms + +iter_count = 36, r_2norm = 2.024e-05, tol*||rhs|| = 3.704e-05 + +Anderson update took 0.227 ms, out of which F'*F took 0.117 ms; b-Ax took 0.782 ms, out of which Lap took 0.762 ms +rank = 0, Mixing (+ precond) took 1.272 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000090031363, int_rho = 12.00000090031363, int_b + int_rho = -7.105e-15, checking this took 0.002 ms +2-norm of RHS = 38.7661805296192, which took 0.003 ms + +iter_count = 36, r_2norm = 2.169e-04, tol*||rhs|| = 3.877e-04 + +Anderson update took 0.255 ms, out of which F'*F took 0.119 ms; b-Ax took 0.750 ms, out of which Lap took 0.730 ms +Solving Poisson took 1.145 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.007 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 4096) to all bandcomms took 0.006 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.050 ms + +This SCF took 6.701 ms, scf error = 7.870e-02 +------------- +SCF iter 5 +------------- + + Chebfilt 8, in Chebyshev filtering, lambda_cutoff = 0.450163, lowerbound = -0.223263, upperbound = 42.967348 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 3.137 ms +rank = 0, Distribute orbital to block cyclic format took 0.054 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.031 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.089 ms +rank = 0, finding HY took 0.205 ms +rank = 0, distributing HY into block cyclic form took 0.042 ms +rank = 0, finding Y'*HY took 0.029 ms +Rank 0, Project_Hamiltonian used 0.387 ms +Total time for projection: 0.388 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.047 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.042 ms +rank = 0, Solve_Generalized_EigenProblem used 0.107 ms + first calculated eigval = -0.223307125440024 + last calculated eigval = 0.349787215664374 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22330712544002 +lambda[ 2] = 0.05673504105845 +lambda[ 3] = 0.05912425221109 +lambda[ 4] = 0.06089265228731 +lambda[ 5] = 0.09630584407717 +lambda[ 6] = 0.09662480124251 +lambda[ 7] = 0.09824780523369 +lambda[ 8] = 0.32754506679914 +lambda[ 9] = 0.33807520608159 +lambda[ 10] = 0.34172937913406 +lambda[ 11] = 0.34418005905902 +lambda[ 12] = 0.34978721566437 +==subpsace eigenproblem: bcast eigvals took 0.001 ms +Total time for solving subspace eigenvalue problem: 0.109 ms +rank = 0, subspace rotation using ScaLAPACK took 0.051 ms +rank = 0, Distributing orbital back into band + domain format took 0.037 ms +rank = 0, Subspace_Rotation used 0.102 ms + +Total time for subspace rotation: 0.103 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.097821510479 calculate fermi energy took 0.044 ms +rank = 0, --- Calculate rho: sum over local bands took 0.007 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.011 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.006 ms +rank = 0, Calculating density and magnetization took 3.851 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.007 ms +rank = 0, Transfering density and magnetization took 0.008 ms +Etot = -9.057433924281 +Eband = 0.294123452864 +E1 = 3.217576570225 +E2 = 0.009914557176 +E3 = -4.190692310838 +Exc = -4.247957390171 +Esc = -12.498818172550 +Entropy = -0.003136138312 +dE = 0.000e+00, dEband = 6.613e-05 +rank = 0, Calculating/Estimating energy took 0.026 ms, Etot = -9.057433924, dEtot = 7.552e-05, dEband = 6.613e-05 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0609255833040, which took 0.003 ms + +iter_count = 36, r_2norm = 1.152e-05, tol*||rhs|| = 1.508e-05 + +Anderson update took 0.242 ms, out of which F'*F took 0.118 ms; b-Ax took 0.784 ms, out of which Lap took 0.763 ms +rank = 0, Mixing (+ precond) took 1.266 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000090031363, int_rho = 12.00000090031362, int_b + int_rho = -1.066e-14, checking this took 0.002 ms +2-norm of RHS = 38.8467278705522, which took 0.003 ms + +iter_count = 36, r_2norm = 2.201e-04, tol*||rhs|| = 3.885e-04 + +Anderson update took 0.235 ms, out of which F'*F took 0.182 ms; b-Ax took 0.839 ms, out of which Lap took 0.818 ms +Solving Poisson took 1.258 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.006 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 4096) to all bandcomms took 0.005 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.111 ms + +This SCF took 6.790 ms, scf error = 5.692e-02 +------------- +SCF iter 6 +------------- + + Chebfilt 9, in Chebyshev filtering, lambda_cutoff = 0.449787, lowerbound = -0.223307, upperbound = 42.967348 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 3.269 ms +rank = 0, Distribute orbital to block cyclic format took 0.072 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.034 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.130 ms +rank = 0, finding HY took 0.232 ms +rank = 0, distributing HY into block cyclic form took 0.059 ms +rank = 0, finding Y'*HY took 0.030 ms +Rank 0, Project_Hamiltonian used 0.471 ms +Total time for projection: 0.472 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.027 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.068 ms +rank = 0, Solve_Generalized_EigenProblem used 0.125 ms + first calculated eigval = -0.223356880692615 + last calculated eigval = 0.349350058174603 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22335688069262 +lambda[ 2] = 0.05676962325784 +lambda[ 3] = 0.05910932932574 +lambda[ 4] = 0.06085256303158 +lambda[ 5] = 0.09638710807381 +lambda[ 6] = 0.09688085314663 +lambda[ 7] = 0.09757174207389 +lambda[ 8] = 0.32768019952965 +lambda[ 9] = 0.33784960182943 +lambda[ 10] = 0.34111966795950 +lambda[ 11] = 0.34355278550523 +lambda[ 12] = 0.34935005817460 +==subpsace eigenproblem: bcast eigvals took 0.001 ms +Total time for solving subspace eigenvalue problem: 0.128 ms +rank = 0, subspace rotation using ScaLAPACK took 0.026 ms +rank = 0, Distributing orbital back into band + domain format took 0.040 ms +rank = 0, Subspace_Rotation used 0.074 ms + +Total time for subspace rotation: 0.075 ms +collect_all_lambda took: 0.000 ms +Calculate Efermi locally took: 0.003 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.097644970485 calculate fermi energy took 0.006 ms +rank = 0, --- Calculate rho: sum over local bands took 0.008 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.011 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.006 ms +rank = 0, Calculating density and magnetization took 4.035 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.008 ms +rank = 0, Transfering density and magnetization took 0.013 ms +Etot = -9.057172985414 +Eband = 0.294210305518 +E1 = 3.224563936404 +E2 = 0.017307978288 +E3 = -4.189824638885 +Exc = -4.246178154845 +Esc = -12.498818172550 +Entropy = -0.003467560539 +dE = 0.000e+00, dEband = 2.171e-05 +rank = 0, Calculating/Estimating energy took 0.041 ms, Etot = -9.057172985, dEtot = 6.523e-05, dEband = 2.171e-05 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0379747945461, which took 0.003 ms + +iter_count = 36, r_2norm = 5.687e-06, tol*||rhs|| = 9.398e-06 + +Anderson update took 0.264 ms, out of which F'*F took 0.119 ms; b-Ax took 0.886 ms, out of which Lap took 0.866 ms +rank = 0, Mixing (+ precond) took 1.410 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000090031363, int_rho = 12.00000090031363, int_b + int_rho = -5.329e-15, checking this took 0.002 ms +2-norm of RHS = 38.8590923121544, which took 0.003 ms + +iter_count = 30, r_2norm = 2.252e-04, tol*||rhs|| = 3.886e-04 + +Anderson update took 0.240 ms, out of which F'*F took 0.100 ms; b-Ax took 0.767 ms, out of which Lap took 0.749 ms +Solving Poisson took 1.137 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.034 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 4096) to all bandcomms took 0.007 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.061 ms + +This SCF took 6.963 ms, scf error = 1.747e-02 +------------- +SCF iter 7 +------------- + + Chebfilt 10, in Chebyshev filtering, lambda_cutoff = 0.449350, lowerbound = -0.223357, upperbound = 42.967348 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 3.212 ms +rank = 0, Distribute orbital to block cyclic format took 0.059 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.032 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.103 ms +rank = 0, finding HY took 0.219 ms +rank = 0, distributing HY into block cyclic form took 0.045 ms +rank = 0, finding Y'*HY took 0.029 ms +Rank 0, Project_Hamiltonian used 0.426 ms +Total time for projection: 0.427 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.026 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.046 ms +rank = 0, Solve_Generalized_EigenProblem used 0.084 ms + first calculated eigval = -0.223373557309921 + last calculated eigval = 0.348977858688164 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22337355730992 +lambda[ 2] = 0.05673032926138 +lambda[ 3] = 0.05908306151209 +lambda[ 4] = 0.06086083760586 +lambda[ 5] = 0.09620144416899 +lambda[ 6] = 0.09701999395631 +lambda[ 7] = 0.09758028834362 +lambda[ 8] = 0.32755520182947 +lambda[ 9] = 0.33765192723169 +lambda[ 10] = 0.34100482577603 +lambda[ 11] = 0.34306427066606 +lambda[ 12] = 0.34897785868816 +==subpsace eigenproblem: bcast eigvals took 0.001 ms +Total time for solving subspace eigenvalue problem: 0.086 ms +rank = 0, subspace rotation using ScaLAPACK took 0.025 ms +rank = 0, Distributing orbital back into band + domain format took 0.032 ms +rank = 0, Subspace_Rotation used 0.070 ms + +Total time for subspace rotation: 0.071 ms +collect_all_lambda took: 0.000 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.097650714631 calculate fermi energy took 0.005 ms +rank = 0, --- Calculate rho: sum over local bands took 0.006 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.009 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.002 ms +rank = 0, Calculating density and magnetization took 3.871 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.006 ms +rank = 0, Transfering density and magnetization took 0.011 ms +Etot = -9.057187077912 +Eband = 0.293917835918 +E1 = 3.225689148119 +E2 = 0.018341817714 +E3 = -4.189623058579 +Exc = -4.245831733551 +Esc = -12.498818172550 +Entropy = -0.003425396714 +dE = 0.000e+00, dEband = 7.312e-05 +rank = 0, Calculating/Estimating energy took 0.037 ms, Etot = -9.057187078, dEtot = 3.523e-06, dEband = 7.312e-05 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0139333066699, which took 0.003 ms + +iter_count = 36, r_2norm = 2.966e-06, tol*||rhs|| = 3.448e-06 + +Anderson update took 0.227 ms, out of which F'*F took 0.119 ms; b-Ax took 0.765 ms, out of which Lap took 0.745 ms +rank = 0, Mixing (+ precond) took 1.225 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000090031363, int_rho = 12.00000090031363, int_b + int_rho = -5.329e-15, checking this took 0.002 ms +2-norm of RHS = 38.8695301256496, which took 0.003 ms + +iter_count = 30, r_2norm = 1.664e-04, tol*||rhs|| = 3.887e-04 + +Anderson update took 0.182 ms, out of which F'*F took 0.099 ms; b-Ax took 0.604 ms, out of which Lap took 0.587 ms +Solving Poisson took 0.910 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.005 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 4096) to all bandcomms took 0.005 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.024 ms + +This SCF took 6.321 ms, scf error = 2.116e-02 +------------- +SCF iter 8 +------------- + + Chebfilt 11, in Chebyshev filtering, lambda_cutoff = 0.448978, lowerbound = -0.223374, upperbound = 42.967348 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 3.103 ms +rank = 0, Distribute orbital to block cyclic format took 0.056 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.031 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.099 ms +rank = 0, finding HY took 0.247 ms +rank = 0, distributing HY into block cyclic form took 0.048 ms +rank = 0, finding Y'*HY took 0.029 ms +Rank 0, Project_Hamiltonian used 0.435 ms +Total time for projection: 0.435 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.023 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.039 ms +rank = 0, Solve_Generalized_EigenProblem used 0.073 ms + first calculated eigval = -0.223380535882458 + last calculated eigval = 0.348567676754322 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22338053588246 +lambda[ 2] = 0.05670594590954 +lambda[ 3] = 0.05907919582894 +lambda[ 4] = 0.06086391495318 +lambda[ 5] = 0.09636708354498 +lambda[ 6] = 0.09681978404108 +lambda[ 7] = 0.09758851875560 +lambda[ 8] = 0.32749508143235 +lambda[ 9] = 0.33740059140312 +lambda[ 10] = 0.34088104350951 +lambda[ 11] = 0.34283792729932 +lambda[ 12] = 0.34856767675432 +==subpsace eigenproblem: bcast eigvals took 0.001 ms +Total time for solving subspace eigenvalue problem: 0.076 ms +rank = 0, subspace rotation using ScaLAPACK took 0.047 ms +rank = 0, Distributing orbital back into band + domain format took 0.036 ms +rank = 0, Subspace_Rotation used 0.098 ms + +Total time for subspace rotation: 0.099 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.097625744810 calculate fermi energy took 0.005 ms +rank = 0, --- Calculate rho: sum over local bands took 0.006 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.009 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.002 ms +rank = 0, Calculating density and magnetization took 3.832 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.006 ms +rank = 0, Transfering density and magnetization took 0.007 ms +Etot = -9.057148296379 +Eband = 0.293884803756 +E1 = 3.226568187206 +E2 = 0.019252136111 +E3 = -4.189499159716 +Exc = -4.245576525065 +Esc = -12.498818172550 +Entropy = -0.003453613333 +dE = 0.000e+00, dEband = 8.258e-06 +rank = 0, Calculating/Estimating energy took 0.055 ms, Etot = -9.057148296, dEtot = 9.695e-06, dEband = 8.258e-06 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0021597324044, which took 0.003 ms + +iter_count = 42, r_2norm = 1.204e-07, tol*||rhs|| = 5.345e-07 + +Anderson update took 0.280 ms, out of which F'*F took 0.136 ms; b-Ax took 0.912 ms, out of which Lap took 0.889 ms +rank = 0, Mixing (+ precond) took 1.479 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000090031363, int_rho = 12.00000090031362, int_b + int_rho = -8.882e-15, checking this took 0.002 ms +2-norm of RHS = 38.8707187732383, which took 0.003 ms + +iter_count = 24, r_2norm = 1.431e-04, tol*||rhs|| = 3.887e-04 + +Anderson update took 0.178 ms, out of which F'*F took 0.081 ms; b-Ax took 0.524 ms, out of which Lap took 0.510 ms +Solving Poisson took 0.841 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.006 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 4096) to all bandcomms took 0.005 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.023 ms + +This SCF took 6.526 ms, scf error = 1.999e-03 +------------- +SCF iter 9 +------------- + + Chebfilt 12, in Chebyshev filtering, lambda_cutoff = 0.448568, lowerbound = -0.223381, upperbound = 42.967348 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 3.214 ms +rank = 0, Distribute orbital to block cyclic format took 0.050 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.032 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.089 ms +rank = 0, finding HY took 0.205 ms +rank = 0, distributing HY into block cyclic form took 0.040 ms +rank = 0, finding Y'*HY took 0.029 ms +Rank 0, Project_Hamiltonian used 0.378 ms +Total time for projection: 0.379 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.020 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.088 ms +rank = 0, Solve_Generalized_EigenProblem used 0.110 ms + first calculated eigval = -0.223379286870484 + last calculated eigval = 0.348176673906706 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22337928687048 +lambda[ 2] = 0.05670801903826 +lambda[ 3] = 0.05908344864559 +lambda[ 4] = 0.06086521537081 +lambda[ 5] = 0.09635871749124 +lambda[ 6] = 0.09683367712201 +lambda[ 7] = 0.09757832424944 +lambda[ 8] = 0.32746201328783 +lambda[ 9] = 0.33724617175953 +lambda[ 10] = 0.34075802771675 +lambda[ 11] = 0.34263514034363 +lambda[ 12] = 0.34817667390671 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.112 ms +rank = 0, subspace rotation using ScaLAPACK took 0.025 ms +rank = 0, Distributing orbital back into band + domain format took 0.032 ms +rank = 0, Subspace_Rotation used 0.071 ms + +Total time for subspace rotation: 0.072 ms +collect_all_lambda took: 0.000 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.097624136749 calculate fermi energy took 0.005 ms +rank = 0, --- Calculate rho: sum over local bands took 0.033 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.012 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.006 ms +rank = 0, Calculating density and magnetization took 3.882 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.006 ms +rank = 0, Transfering density and magnetization took 0.012 ms +Etot = -9.057145588266 +Eband = 0.293900643211 +E1 = 3.226624612693 +E2 = 0.019345174049 +E3 = -4.189511298867 +Exc = -4.245562857856 +Esc = -12.498818172550 +Entropy = -0.003455938582 +dE = 0.000e+00, dEband = 3.960e-06 +rank = 0, Calculating/Estimating energy took 0.022 ms, Etot = -9.057145588, dEtot = 6.770e-07, dEband = 3.960e-06 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0003584142102, which took 0.003 ms + +iter_count = 42, r_2norm = 1.897e-08, tol*||rhs|| = 8.870e-08 + +Anderson update took 0.300 ms, out of which F'*F took 0.138 ms; b-Ax took 0.878 ms, out of which Lap took 0.855 ms +rank = 0, Mixing (+ precond) took 1.468 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000090031363, int_rho = 12.00000090031362, int_b + int_rho = -1.243e-14, checking this took 0.002 ms +2-norm of RHS = 38.8707558634088, which took 0.003 ms + +iter_count = 12, r_2norm = 1.645e-04, tol*||rhs|| = 3.887e-04 + +Anderson update took 0.102 ms, out of which F'*F took 0.040 ms; b-Ax took 0.281 ms, out of which Lap took 0.274 ms +Solving Poisson took 0.462 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.006 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 4096) to all bandcomms took 0.005 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.067 ms + +This SCF took 6.177 ms, scf error = 3.966e-04 +The last 12 occupations of kpoints #1 are (Nelectron = 12): +lambda[ 1] = -0.22337928687048, occ[ 1] = 2.00000000000000 +lambda[ 2] = 0.05670801903826, occ[ 2] = 2.00000000000000 +lambda[ 3] = 0.05908344864559, occ[ 3] = 2.00000000000000 +lambda[ 4] = 0.06086521537081, occ[ 4] = 2.00000000000000 +lambda[ 5] = 0.09635871749124, occ[ 5] = 1.58232909099157 +lambda[ 6] = 0.09683367712201, occ[ 6] = 1.39356574121508 +lambda[ 7] = 0.09757832424944, occ[ 7] = 1.02410606783247 +lambda[ 8] = 0.32746201328783, occ[ 8] = 0.00000000000000 +lambda[ 9] = 0.33724617175953, occ[ 9] = 0.00000000000000 +lambda[ 10] = 0.34075802771675, occ[ 10] = 0.00000000000000 +lambda[ 11] = 0.34263514034363, occ[ 11] = 0.00000000000000 +lambda[ 12] = 0.34817667390671, occ[ 12] = 0.00000000000000 + +k = [0.000, 0.000, 0.000] +Occupation of state 11 (90%) = 0.000000000000000. +Occupation of state 12 (100%) = 0.000000000000000. +Start calculating local components of forces ... +time for sorting and interpolate pseudopotential: 0.281 ms, time for Allreduce/Reduce: 0.002 ms +Time for calculating local force components: 3.208 ms +Start Calculating nonlocal forces +force_nloc = + -0.00722516965895 -0.00481750725793 0.00785382774599 + -0.01986514666093 0.01396590344517 0.01784262012784 + 0.00801264941003 -0.00515775288193 -0.01264245768068 + 0.01807003512805 -0.00195914841521 -0.00995874629833 +force_loc = + 0.00190632281287 0.00364068254246 -0.00820880183335 + 0.01366366673226 -0.00991216578943 -0.01689400076123 + -0.00264739080709 0.00264439279020 0.01294864401836 + -0.01193144290735 0.00181536932040 0.00939118443043 +Time for calculating nonlocal force components: 0.260 ms +forces_xc: + 0.00111203834959 0.00059266987401 -0.00086949181989 + 0.00256147739421 -0.00167955766790 -0.00213688743613 + -0.00120260874216 0.00067369152375 0.00152401964764 + -0.00234591596705 0.00012054916110 0.00118821717015 +Time for calculating XC forces components: 9.692 ms + Cartesian force = + -0.00423393726736 -0.00056593650263 -0.00123399773494 + -0.00366713130534 0.00239239832666 -0.00119779989722 + 0.00413552108992 -0.00182145022914 0.00182067415761 + 0.00376554748278 -0.00000501159488 0.00061112347455 +Start calculating exchange-correlation components of stress ... +Start calculating NLCC exchange-correlation components of stress ... +time for sorting and interpolate pseudopotential: 0.693 ms, time for Allreduce/Reduce: 0.002 ms +NLCC XC contribution to stress (GPa): + 69.901529006540017 -0.017808790675686 -0.065468517445499 + -0.017808790675686 70.159980844363588 -0.009227558405396 + -0.065468517445499 -0.009227558405396 69.710059770366868 + +XC contribution to stress (GPa): + 67.018089456757679 -0.017866286520406 -0.061101028288839 + -0.017866286520406 67.243755811682348 -0.006059786181181 + -0.061101028288839 -0.006059786181181 66.850077094300701 +Time for calculating exchange-correlation stress components: 10.313 ms +Start calculating local components of stress ... +time for sorting and interpolate pseudopotential: 0.614 ms, time for Allreduce/Reduce: 0.471 ms + +Electrostatics contribution to stress (GPa): + 144.931812453470172 0.179540702363677 0.048001425545211 + 0.179540702363677 149.477857925048482 -0.169648016053963 + 0.048001425545211 -0.169648016053963 141.917317502671693 +Time for calculating local stress components: 13.587 ms +Start calculating stress contributions from kinetic and nonlocal psp. + +Non-local contribution to stress (GPa): + -80.508987838848569 0.109842972620702 0.365629298065501 + 0.109842972620702 -82.320586956422417 0.053246950116658 + 0.365629298065501 0.053246950116658 -79.237278824993169 + +Kinetic contribution to stress (GPa): + -136.943532530334352 0.086290960800921 0.089877743684589 + 0.086290960800921 -125.153836021936755 -0.090862775371943 + 0.089877743684589 -0.090862775371943 -140.605761228310229 +Time for calculating nonlocal+kinetic stress components: 0.645 ms + +Electronic contribution to stress (GPa): + -5.502618458955097 0.357808349264895 0.442407439006462 + 0.357808349264895 9.247190758371651 -0.213323627490429 + 0.442407439006462 -0.213323627490429 -11.075645456331005 +The program took 0.190 s. diff --git a/tests/outputs/Al_socket_volchange.sparc/single-points/sp_image05/13_Al_3_1.9_1.9_pbe_n_v1.0.psp8 b/tests/outputs/Al_socket_volchange.sparc/single-points/sp_image05/13_Al_3_1.9_1.9_pbe_n_v1.0.psp8 new file mode 100644 index 00000000..04fb29e4 --- /dev/null +++ b/tests/outputs/Al_socket_volchange.sparc/single-points/sp_image05/13_Al_3_1.9_1.9_pbe_n_v1.0.psp8 @@ -0,0 +1,3686 @@ +Al ONCVPSP-4.0.1 r_core= 1.92652 1.94971 1.94971 + 13.0000 3.0000 220721 zatom,zion,pspd + 8 11 2 4 600 0 pspcod,pspxc,lmax,lloc,mmax,r2well + 5.99000000 5.00000000 0.00000000 rchrg fchrg qchrg + 2 2 2 0 0 nproj + 1 1 extension_switch + 0 3.9020927307898E+00 3.2229335348000E-01 + 1 0.0000000000000E+00 -4.4526610176732E-10 1.3609380011825E-09 + 2 1.0000000000000E-02 3.6237216640807E-02 -2.4226846868975E-02 + 3 2.0000000000000E-02 7.2388363722540E-02 -4.8245715403825E-02 + 4 3.0000000000000E-02 1.0836819360102E-01 -7.1851066883961E-02 + 5 4.0000000000000E-02 1.4409309274637E-01 -9.4842212312218E-02 + 6 5.0000000000000E-02 1.7948187462598E-01 -1.1702566386781E-01 + 7 6.0000000000000E-02 2.1445654389821E-01 -1.3821739924576E-01 + 8 7.0000000000000E-02 2.4894302288219E-01 -1.5824501146116E-01 + 9 8.0000000000000E-02 2.8287183171482E-01 -1.7694971805722E-01 + 10 9.0000000000000E-02 3.1617871415235E-01 -1.9418820532762E-01 + 11 1.0000000000000E-01 3.4880520161627E-01 -2.0983428512506E-01 + 12 1.1000000000000E-01 3.8069910881252E-01 -2.2378034405738E-01 + 13 1.2000000000000E-01 4.1181495506212E-01 -2.3593856734408E-01 + 14 1.3000000000000E-01 4.4211430635978E-01 -2.4624192228955E-01 + 15 1.4000000000000E-01 4.7156603411496E-01 -2.5464488919460E-01 + 16 1.5000000000000E-01 5.0014648751702E-01 -2.6112393054125E-01 + 17 1.6000000000000E-01 5.2783957748935E-01 -2.6567769241064E-01 + 18 1.7000000000000E-01 5.5463677124663E-01 -2.6832693529572E-01 + 19 1.8000000000000E-01 5.8053699753102E-01 -2.6911419470965E-01 + 20 1.9000000000000E-01 6.0554646366524E-01 -2.6810317523093E-01 + 21 2.0000000000000E-01 6.2967838661081E-01 -2.6537788482759E-01 + 22 2.1000000000000E-01 6.5295264124573E-01 -2.6104151942980E-01 + 23 2.2000000000000E-01 6.7539533006527E-01 -2.5521511073309E-01 + 24 2.3000000000000E-01 6.9703827945138E-01 -2.4803595308074E-01 + 25 2.4000000000000E-01 7.1791846853852E-01 -2.3965582795676E-01 + 26 2.5000000000000E-01 7.3807739751719E-01 -2.3023904709099E-01 + 27 2.6000000000000E-01 7.5756040294976E-01 -2.1996033740344E-01 + 28 2.7000000000000E-01 7.7641592831979E-01 -2.0900259297162E-01 + 29 2.8000000000000E-01 7.9469475858622E-01 -1.9755452086665E-01 + 30 2.9000000000000E-01 8.1244922796210E-01 -1.8580820905300E-01 + 31 3.0000000000000E-01 8.2973241047828E-01 -1.7395664556500E-01 + 32 3.1000000000000E-01 8.4659730312097E-01 -1.6219121884875E-01 + 33 3.2000000000000E-01 8.6309601144629E-01 -1.5069922948127E-01 + 34 3.3000000000000E-01 8.7927894757233E-01 -1.3966144344630E-01 + 35 3.4000000000000E-01 8.9519405033009E-01 -1.2924971675562E-01 + 36 3.5000000000000E-01 9.1088603712034E-01 -1.1962472046137E-01 + 37 3.6000000000000E-01 9.2639569667547E-01 -1.1093379401607E-01 + 38 3.7000000000000E-01 9.4175923146853E-01 -1.0330895351282E-01 + 39 3.8000000000000E-01 9.5700765795045E-01 -9.6865079597865E-02 + 40 3.9000000000000E-01 9.7216627213696E-01 -9.1698307806427E-02 + 41 4.0000000000000E-01 9.8725418731707E-01 -8.7884641756803E-02 + 42 4.1000000000000E-01 1.0022839498227E+00 -8.5478807071773E-02 + 43 4.2000000000000E-01 1.0172612378945E+00 -8.4513361110012E-02 + 44 4.3000000000000E-01 1.0321846477124E+00 -8.4998070614668E-02 + 45 4.4000000000000E-01 1.0470455696396E+00 -8.6919566257464E-02 + 46 4.5000000000000E-01 1.0618281566726E+00 -9.0241279807683E-02 + 47 4.6000000000000E-01 1.0765093860039E+00 -9.4903666327211E-02 + 48 4.7000000000000E-01 1.0910592135035E+00 -1.0082471042064E-01 + 49 4.8000000000000E-01 1.1054408198228E+00 -1.0790071219541E-01 + 50 4.9000000000000E-01 1.1196109457348E+00 -1.1600734524805E-01 + 51 5.0000000000000E-01 1.1335203132541E+00 -1.2500097572933E-01 + 52 5.1000000000000E-01 1.1471141280495E+00 -1.3472022839180E-01 + 53 5.2000000000000E-01 1.1603326576761E+00 -1.4498778252372E-01 + 54 5.3000000000000E-01 1.1731118792328E+00 -1.5561237786090E-01 + 55 5.4000000000000E-01 1.1853841891925E+00 -1.6639100797510E-01 + 56 5.5000000000000E-01 1.1970791673827E+00 -1.7711127629499E-01 + 57 5.6000000000000E-01 1.2081243864103E+00 -1.8755388785372E-01 + 58 5.7000000000000E-01 1.2184462572378E+00 -1.9749524809769E-01 + 59 5.8000000000000E-01 1.2279709011430E+00 -2.0671013865926E-01 + 60 5.9000000000000E-01 1.2366250379216E+00 -2.1497443890806E-01 + 61 6.0000000000000E-01 1.2443368799445E+00 -2.2206786136581E-01 + 62 6.1000000000000E-01 1.2510370215488E+00 -2.2777666870860E-01 + 63 6.2000000000000E-01 1.2566593132295E+00 -2.3189634009414E-01 + 64 6.3000000000000E-01 1.2611417102151E+00 -2.3423415494107E-01 + 65 6.4000000000000E-01 1.2644270852388E+00 -2.3461166305067E-01 + 66 6.5000000000000E-01 1.2664639956759E+00 -2.3286701109020E-01 + 67 6.6000000000000E-01 1.2672073956818E+00 -2.2885709694290E-01 + 68 6.7000000000000E-01 1.2666192845497E+00 -2.2245952525276E-01 + 69 6.8000000000000E-01 1.2646692831888E+00 -2.1357433963802E-01 + 70 6.9000000000000E-01 1.2613351314078E+00 -2.0212550948891E-01 + 71 7.0000000000000E-01 1.2566030995589E+00 -1.8806215197808E-01 + 72 7.1000000000000E-01 1.2504683090507E+00 -1.7135947286556E-01 + 73 7.2000000000000E-01 1.2429349572528E+00 -1.5201941284132E-01 + 74 7.3000000000000E-01 1.2340164433976E+00 -1.3007098948302E-01 + 75 7.4000000000000E-01 1.2237353932026E+00 -1.0557032837508E-01 + 76 7.5000000000000E-01 1.2121235810926E+00 -7.8600380500836E-02 + 77 7.6000000000000E-01 1.1992217500764E+00 -4.9270326640719E-02 + 78 7.7000000000000E-01 1.1850793305124E+00 -1.7714673143061E-02 + 79 7.8000000000000E-01 1.1697540601690E+00 1.5907952956873E-02 + 80 7.9000000000000E-01 1.1533115091423E+00 5.1416297956352E-02 + 81 8.0000000000000E-01 1.1358245143075E+00 8.8608249701278E-02 + 82 8.1000000000000E-01 1.1173725290545E+00 1.2726286177798E-01 + 83 8.2000000000000E-01 1.0980408950690E+00 1.6714261236960E-01 + 84 8.3000000000000E-01 1.0779200438615E+00 2.0799587360054E-01 + 85 8.4000000000000E-01 1.0571046366028E+00 2.4955956458546E-01 + 86 8.5000000000000E-01 1.0356926515927E+00 2.9156195908248E-01 + 87 8.6000000000000E-01 1.0137844293481E+00 3.3372561665236E-01 + 88 8.7000000000000E-01 9.9148168585317E-01 3.7577040456971E-01 + 89 8.8000000000000E-01 9.6888650494746E-01 4.1741657644119E-01 + 90 8.9000000000000E-01 9.4610032114398E-01 4.5838787257470E-01 + 91 9.0000000000000E-01 9.2322290435369E-01 4.9841460662669E-01 + 92 9.1000000000000E-01 9.0035135805101E-01 5.3723670293993E-01 + 93 9.2000000000000E-01 8.7757914234098E-01 5.7460664927221E-01 + 94 9.3000000000000E-01 8.5499513318318E-01 6.1029233031438E-01 + 95 9.4000000000000E-01 8.3268272869381E-01 6.4407970848687E-01 + 96 9.5000000000000E-01 8.1071901298647E-01 6.7577531998998E-01 + 97 9.6000000000000E-01 7.8917398743026E-01 7.0520855593946E-01 + 98 9.7000000000000E-01 7.6810987850514E-01 7.3223370063460E-01 + 99 9.8000000000000E-01 7.4758053062851E-01 7.5673170155295E-01 + 100 9.9000000000000E-01 7.2763089141933E-01 7.7861164852057E-01 + 101 1.0000000000000E+00 7.0829659586915E-01 7.9781194263759E-01 + 102 1.0100000000000E+00 6.8960365481276E-01 8.1430113890993E-01 + 103 1.0200000000000E+00 6.7156825194538E-01 8.2807845011992E-01 + 104 1.0300000000000E+00 6.5419665243330E-01 8.3917390321319E-01 + 105 1.0400000000000E+00 6.3748522492215E-01 8.4764814335042E-01 + 106 1.0500000000000E+00 6.2142057747563E-01 8.5359188472836E-01 + 107 1.0600000000000E+00 6.0597980669092E-01 8.5712501127014E-01 + 108 1.0700000000000E+00 5.9113085795341E-01 8.5839533426778E-01 + 109 1.0800000000000E+00 5.7683299351925E-01 8.5757701800560E-01 + 110 1.0900000000000E+00 5.6303736387466E-01 8.5486868822718E-01 + 111 1.1000000000000E+00 5.4968767661875E-01 8.5049124202117E-01 + 112 1.1100000000000E+00 5.3672095597565E-01 8.4468538121737E-01 + 113 1.1200000000000E+00 5.2406838496781E-01 8.3770889468903E-01 + 114 1.1300000000000E+00 5.1165622129068E-01 8.2983371799916E-01 + 115 1.1400000000000E+00 4.9940677703338E-01 8.2134280157060E-01 + 116 1.1500000000000E+00 4.8723945159552E-01 8.1252682098032E-01 + 117 1.1600000000000E+00 4.7507180647258E-01 8.0368076503468E-01 + 118 1.1700000000000E+00 4.6282067002458E-01 7.9510043896164E-01 + 119 1.1800000000000E+00 4.5040325991548E-01 7.8707892132675E-01 + 120 1.1900000000000E+00 4.3773831061728E-01 7.7990301413321E-01 + 121 1.2000000000000E+00 4.2474719321828E-01 7.7384972598479E-01 + 122 1.2100000000000E+00 4.1135501476151E-01 7.6918282817009E-01 + 123 1.2200000000000E+00 3.9749168446856E-01 7.6614952306123E-01 + 124 1.2300000000000E+00 3.8309293447398E-01 7.6497726331723E-01 + 125 1.2400000000000E+00 3.6810128310524E-01 7.6587075904436E-01 + 126 1.2500000000000E+00 3.5246692929054E-01 7.6900920830089E-01 + 127 1.2600000000000E+00 3.3614856734948E-01 7.7454378418099E-01 + 128 1.2700000000000E+00 3.1911411222513E-01 7.8259540915326E-01 + 129 1.2800000000000E+00 3.0134132613083E-01 7.9325284442623E-01 + 130 1.2900000000000E+00 2.8281833860326E-01 8.0657111889308E-01 + 131 1.3000000000000E+00 2.6354405307618E-01 8.2257031866142E-01 + 132 1.3100000000000E+00 2.4352843428823E-01 8.4123475439780E-01 + 133 1.3200000000000E+00 2.2279267210696E-01 8.6251251972444E-01 + 134 1.3300000000000E+00 2.0136921868648E-01 8.8631544971141E-01 + 135 1.3400000000000E+00 1.7930169724588E-01 9.1251948421111E-01 + 136 1.3500000000000E+00 1.5664468215767E-01 9.4096543638736E-01 + 137 1.3600000000000E+00 1.3346335144636E-01 9.7146016237570E-01 + 138 1.3700000000000E+00 1.0983301421506E-01 1.0037781235791E+00 + 139 1.3800000000000E+00 8.5838516906744E-02 1.0376633287647E+00 + 140 1.3900000000000E+00 6.1573533670679E-02 1.0728316388731E+00 + 141 1.4000000000000E+00 3.7139747412047E-02 1.1089734133753E+00 + 142 1.4100000000000E+00 1.2645929358662E-02 1.1457564731050E+00 + 143 1.4200000000000E+00 -1.1793073854096E-02 1.1828293508639E+00 + 144 1.4300000000000E+00 -3.6057435495273E-02 1.2198247977350E+00 + 145 1.4400000000000E+00 -6.0023515381761E-02 1.2563635100004E+00 + 146 1.4500000000000E+00 -8.3565085925359E-02 1.2920580388944E+00 + 147 1.4600000000000E+00 -1.0655460490848E-01 1.3265168431204E+00 + 148 1.4700000000000E+00 -1.2886452170802E-01 1.3593484422031E+00 + 149 1.4800000000000E+00 -1.5036860321538E-01 1.3901656273089E+00 + 150 1.4900000000000E+00 -1.7094326537695E-01 1.4185896851977E+00 + 151 1.5000000000000E+00 -1.9046889610512E-01 1.4442545904611E+00 + 152 1.5100000000000E+00 -2.0883115528847E-01 1.4668111211797E+00 + 153 1.5200000000000E+00 -2.2592223776103E-01 1.4859308535818E+00 + 154 1.5300000000000E+00 -2.4164208537653E-01 1.5013099922237E+00 + 155 1.5400000000000E+00 -2.5589953476796E-01 1.5126729936112E+00 + 156 1.5500000000000E+00 -2.6861338795561E-01 1.5197759430451E+00 + 157 1.5600000000000E+00 -2.7971339368934E-01 1.5224096467753E+00 + 158 1.5700000000000E+00 -2.8914112826794E-01 1.5204024042646E+00 + 159 1.5800000000000E+00 -2.9685076556069E-01 1.5136224284766E+00 + 160 1.5900000000000E+00 -3.0280972705376E-01 1.5019798855676E+00 + 161 1.6000000000000E+00 -3.0699920394537E-01 1.4854285291544E+00 + 162 1.6100000000000E+00 -3.0941454460649E-01 1.4639669084080E+00 + 163 1.6200000000000E+00 -3.1006550209501E-01 1.4376391335369E+00 + 164 1.6300000000000E+00 -3.0897633784683E-01 1.4065351867456E+00 + 165 1.6400000000000E+00 -3.0618577914674E-01 1.3707907714046E+00 + 166 1.6500000000000E+00 -3.0174682950314E-01 1.3305866969482E+00 + 167 1.6600000000000E+00 -2.9572643257876E-01 1.2861478018175E+00 + 168 1.6700000000000E+00 -2.8820499186509E-01 1.2377414215853E+00 + 169 1.6800000000000E+00 -2.7927574980305E-01 1.1856754141546E+00 + 170 1.6900000000000E+00 -2.6904403153899E-01 1.1302957585822E+00 + 171 1.7000000000000E+00 -2.5762635993983E-01 1.0719837485787E+00 + 172 1.7100000000000E+00 -2.4514944986453E-01 1.0111528060387E+00 + 173 1.7200000000000E+00 -2.3174909098254E-01 9.4824494400473E-01 + 174 1.7300000000000E+00 -2.1756892963152E-01 8.8372691223362E-01 + 175 1.7400000000000E+00 -2.0275916130183E-01 8.1808606195443E-01 + 176 1.7500000000000E+00 -1.8747514631342E-01 7.5182596947144E-01 + 177 1.7600000000000E+00 -1.7187596209956E-01 6.8546186091191E-01 + 178 1.7700000000000E+00 -1.5612290622350E-01 6.1951588264229E-01 + 179 1.7800000000000E+00 -1.4037796482060E-01 5.5451226363910E-01 + 180 1.7900000000000E+00 -1.2480226157110E-01 4.9097241738319E-01 + 181 1.8000000000000E+00 -1.0955450051568E-01 4.2941002464911E-01 + 182 1.8100000000000E+00 -9.4789438773465E-02 3.7032621736759E-01 + 183 1.8200000000000E+00 -8.0656324284123E-02 3.1420462429227E-01 + 184 1.8300000000000E+00 -6.7297505837702E-02 2.6150705383035E-01 + 185 1.8400000000000E+00 -5.4849084202917E-02 2.1267590243222E-01 + 186 1.8500000000000E+00 -4.3437508052910E-02 1.6812240181028E-01 + 187 1.8600000000000E+00 -3.3174898028252E-02 1.2821091056832E-01 + 188 1.8700000000000E+00 -2.4161069616334E-02 9.3266495933668E-02 + 189 1.8800000000000E+00 -1.6482323691684E-02 6.3570970912343E-02 + 190 1.8900000000000E+00 -1.0210609454547E-02 3.9360255899480E-02 + 191 1.9000000000000E+00 -5.4048638966018E-03 2.0830072751187E-02 + 192 1.9100000000000E+00 -2.0858734062744E-03 8.0393670034514E-03 + 193 1.9200000000000E+00 -3.6980760350374E-04 1.4257547580075E-03 + 194 1.9300000000000E+00 4.8086080050191E-05 -1.8554054000548E-04 + 195 1.9400000000000E+00 -9.0394501798162E-06 3.4860632451168E-05 + 196 1.9500 0. -0. + 197 1.9600 0. -0. + 198 1.9700 0. -0. + 199 1.9800 0. 0. + 200 1.9900 0. 0. + 201 2.0000 0. 0. + 202 2.0100 0. 0. + 203 2.0200 0. 0. + 204 2.0300 0. 0. + 205 2.0400 0. 0. + 206 2.0500 0. 0. + 207 2.0600 0. 0. + 208 2.0700 0. 0. + 209 2.0800 0. 0. + 210 2.0900 0. 0. + 211 2.1000 0. 0. + 212 2.1100 0. 0. + 213 2.1200 0. 0. + 214 2.1300 0. 0. + 215 2.1400 0. 0. + 216 2.1500 0. 0. + 217 2.1600 0. 0. + 218 2.1700 0. 0. + 219 2.1800 0. 0. + 220 2.1900 0. 0. + 221 2.2000 0. 0. + 222 2.2100 0. 0. + 223 2.2200 0. 0. + 224 2.2300 0. 0. + 225 2.2400 0. 0. + 226 2.2500 0. 0. + 227 2.2600 0. 0. + 228 2.2700 0. 0. + 229 2.2800 0. 0. + 230 2.2900 0. 0. + 231 2.3000 0. 0. + 232 2.3100 0. 0. + 233 2.3200 0. 0. + 234 2.3300 0. 0. + 235 2.3400 0. 0. + 236 2.3500 0. 0. + 237 2.3600 0. 0. + 238 2.3700 0. 0. + 239 2.3800 0. 0. + 240 2.3900 0. 0. + 241 2.4000 0. 0. + 242 2.4100 0. 0. + 243 2.4200 0. 0. + 244 2.4300 0. 0. + 245 2.4400 0. 0. + 246 2.4500 0. 0. + 247 2.4600 0. 0. + 248 2.4700 0. 0. + 249 2.4800 0. 0. + 250 2.4900 0. 0. + 251 2.5000 0. 0. + 252 2.5100 0. 0. + 253 2.5200 0. 0. + 254 2.5300 0. 0. + 255 2.5400 0. 0. + 256 2.5500 0. 0. + 257 2.5600 0. 0. + 258 2.5700 0. 0. + 259 2.5800 0. 0. + 260 2.5900 0. 0. + 261 2.6000 0. 0. + 262 2.6100 0. 0. + 263 2.6200 0. 0. + 264 2.6300 0. 0. + 265 2.6400 0. 0. + 266 2.6500 0. 0. + 267 2.6600 0. 0. + 268 2.6700 0. 0. + 269 2.6800 0. 0. + 270 2.6900 0. 0. + 271 2.7000 0. 0. + 272 2.7100 0. 0. + 273 2.7200 0. 0. + 274 2.7300 0. 0. + 275 2.7400 0. 0. + 276 2.7500 0. 0. + 277 2.7600 0. 0. + 278 2.7700 0. 0. + 279 2.7800 0. 0. + 280 2.7900 0. 0. + 281 2.8000 0. 0. + 282 2.8100 0. 0. + 283 2.8200 0. 0. + 284 2.8300 0. 0. + 285 2.8400 0. 0. + 286 2.8500 0. 0. + 287 2.8600 0. 0. + 288 2.8700 0. 0. + 289 2.8800 0. 0. + 290 2.8900 0. 0. + 291 2.9000 0. 0. + 292 2.9100 0. 0. + 293 2.9200 0. 0. + 294 2.9300 0. 0. + 295 2.9400 0. 0. + 296 2.9500 0. 0. + 297 2.9600 0. 0. + 298 2.9700 0. 0. + 299 2.9800 0. 0. + 300 2.9900 0. 0. + 301 3.0000 0. 0. + 302 3.0100 0. 0. + 303 3.0200 0. 0. + 304 3.0300 0. 0. + 305 3.0400 0. 0. + 306 3.0500 0. 0. + 307 3.0600 0. 0. + 308 3.0700 0. 0. + 309 3.0800 0. 0. + 310 3.0900 0. 0. + 311 3.1000 0. 0. + 312 3.1100 0. 0. + 313 3.1200 0. 0. + 314 3.1300 0. 0. + 315 3.1400 0. 0. + 316 3.1500 0. 0. + 317 3.1600 0. 0. + 318 3.1700 0. 0. + 319 3.1800 0. 0. + 320 3.1900 0. 0. + 321 3.2000 0. 0. + 322 3.2100 0. 0. + 323 3.2200 0. 0. + 324 3.2300 0. 0. + 325 3.2400 0. 0. + 326 3.2500 0. 0. + 327 3.2600 0. 0. + 328 3.2700 0. 0. + 329 3.2800 0. 0. + 330 3.2900 0. 0. + 331 3.3000 0. 0. + 332 3.3100 0. 0. + 333 3.3200 0. 0. + 334 3.3300 0. 0. + 335 3.3400 0. 0. + 336 3.3500 0. 0. + 337 3.3600 0. 0. + 338 3.3700 0. 0. + 339 3.3800 0. 0. + 340 3.3900 0. 0. + 341 3.4000 0. 0. + 342 3.4100 0. 0. + 343 3.4200 0. 0. + 344 3.4300 0. 0. + 345 3.4400 0. 0. + 346 3.4500 0. 0. + 347 3.4600 0. 0. + 348 3.4700 0. 0. + 349 3.4800 0. 0. + 350 3.4900 0. 0. + 351 3.5000 0. 0. + 352 3.5100 0. 0. + 353 3.5200 0. 0. + 354 3.5300 0. 0. + 355 3.5400 0. 0. + 356 3.5500 0. 0. + 357 3.5600 0. 0. + 358 3.5700 0. 0. + 359 3.5800 0. 0. + 360 3.5900 0. 0. + 361 3.6000 0. 0. + 362 3.6100 0. 0. + 363 3.6200 0. 0. + 364 3.6300 0. 0. + 365 3.6400 0. 0. + 366 3.6500 0. 0. + 367 3.6600 0. 0. + 368 3.6700 0. 0. + 369 3.6800 0. 0. + 370 3.6900 0. 0. + 371 3.7000 0. 0. + 372 3.7100 0. 0. + 373 3.7200 0. 0. + 374 3.7300 0. 0. + 375 3.7400 0. 0. + 376 3.7500 0. 0. + 377 3.7600 0. 0. + 378 3.7700 0. 0. + 379 3.7800 0. 0. + 380 3.7900 0. 0. + 381 3.8000 0. 0. + 382 3.8100 0. 0. + 383 3.8200 0. 0. + 384 3.8300 0. 0. + 385 3.8400 0. 0. + 386 3.8500 0. 0. + 387 3.8600 0. 0. + 388 3.8700 0. 0. + 389 3.8800 0. 0. + 390 3.8900 0. 0. + 391 3.9000 0. 0. + 392 3.9100 0. 0. + 393 3.9200 0. 0. + 394 3.9300 0. 0. + 395 3.9400 0. 0. + 396 3.9500 0. 0. + 397 3.9600 0. 0. + 398 3.9700 0. 0. + 399 3.9800 0. 0. + 400 3.9900 0. 0. + 401 4.0000 0. 0. + 402 4.0100 0. 0. + 403 4.0200 0. 0. + 404 4.0300 0. 0. + 405 4.0400 0. 0. + 406 4.0500 0. 0. + 407 4.0600 0. 0. + 408 4.0700 0. 0. + 409 4.0800 0. 0. + 410 4.0900 0. 0. + 411 4.1000 0. 0. + 412 4.1100 0. 0. + 413 4.1200 0. 0. + 414 4.1300 0. 0. + 415 4.1400 0. 0. + 416 4.1500 0. 0. + 417 4.1600 0. 0. + 418 4.1700 0. 0. + 419 4.1800 0. 0. + 420 4.1900 0. 0. + 421 4.2000 0. 0. + 422 4.2100 0. 0. + 423 4.2200 0. 0. + 424 4.2300 0. 0. + 425 4.2400 0. 0. + 426 4.2500 0. 0. + 427 4.2600 0. 0. + 428 4.2700 0. 0. + 429 4.2800 0. 0. + 430 4.2900 0. 0. + 431 4.3000 0. 0. + 432 4.3100 0. 0. + 433 4.3200 0. 0. + 434 4.3300 0. 0. + 435 4.3400 0. 0. + 436 4.3500 0. 0. + 437 4.3600 0. 0. + 438 4.3700 0. 0. + 439 4.3800 0. 0. + 440 4.3900 0. 0. + 441 4.4000 0. 0. + 442 4.4100 0. 0. + 443 4.4200 0. 0. + 444 4.4300 0. 0. + 445 4.4400 0. 0. + 446 4.4500 0. 0. + 447 4.4600 0. 0. + 448 4.4700 0. 0. + 449 4.4800 0. 0. + 450 4.4900 0. 0. + 451 4.5000 0. 0. + 452 4.5100 0. 0. + 453 4.5200 0. 0. + 454 4.5300 0. 0. + 455 4.5400 0. 0. + 456 4.5500 0. 0. + 457 4.5600 0. 0. + 458 4.5700 0. 0. + 459 4.5800 0. 0. + 460 4.5900 0. 0. + 461 4.6000 0. 0. + 462 4.6100 0. 0. + 463 4.6200 0. 0. + 464 4.6300 0. 0. + 465 4.6400 0. 0. + 466 4.6500 0. 0. + 467 4.6600 0. 0. + 468 4.6700 0. 0. + 469 4.6800 0. 0. + 470 4.6900 0. 0. + 471 4.7000 0. 0. + 472 4.7100 0. 0. + 473 4.7200 0. 0. + 474 4.7300 0. 0. + 475 4.7400 0. 0. + 476 4.7500 0. 0. + 477 4.7600 0. 0. + 478 4.7700 0. 0. + 479 4.7800 0. 0. + 480 4.7900 0. 0. + 481 4.8000 0. 0. + 482 4.8100 0. 0. + 483 4.8200 0. 0. + 484 4.8300 0. 0. + 485 4.8400 0. 0. + 486 4.8500 0. 0. + 487 4.8600 0. 0. + 488 4.8700 0. 0. + 489 4.8800 0. 0. + 490 4.8900 0. 0. + 491 4.9000 0. 0. + 492 4.9100 0. 0. + 493 4.9200 0. 0. + 494 4.9300 0. 0. + 495 4.9400 0. 0. + 496 4.9500 0. 0. + 497 4.9600 0. 0. + 498 4.9700 0. 0. + 499 4.9800 0. 0. + 500 4.9900 0. 0. + 501 5.0000 0. 0. + 502 5.0100 0. 0. + 503 5.0200 0. 0. + 504 5.0300 0. 0. + 505 5.0400 0. 0. + 506 5.0500 0. 0. + 507 5.0600 0. 0. + 508 5.0700 0. 0. + 509 5.0800 0. 0. + 510 5.0900 0. 0. + 511 5.1000 0. 0. + 512 5.1100 0. 0. + 513 5.1200 0. 0. + 514 5.1300 0. 0. + 515 5.1400 0. 0. + 516 5.1500 0. 0. + 517 5.1600 0. 0. + 518 5.1700 0. 0. + 519 5.1800 0. 0. + 520 5.1900 0. 0. + 521 5.2000 0. 0. + 522 5.2100 0. 0. + 523 5.2200 0. 0. + 524 5.2300 0. 0. + 525 5.2400 0. 0. + 526 5.2500 0. 0. + 527 5.2600 0. 0. + 528 5.2700 0. 0. + 529 5.2800 0. 0. + 530 5.2900 0. 0. + 531 5.3000 0. 0. + 532 5.3100 0. 0. + 533 5.3200 0. 0. + 534 5.3300 0. 0. + 535 5.3400 0. 0. + 536 5.3500 0. 0. + 537 5.3600 0. 0. + 538 5.3700 0. 0. + 539 5.3800 0. 0. + 540 5.3900 0. 0. + 541 5.4000 0. 0. + 542 5.4100 0. 0. + 543 5.4200 0. 0. + 544 5.4300 0. 0. + 545 5.4400 0. 0. + 546 5.4500 0. 0. + 547 5.4600 0. 0. + 548 5.4700 0. 0. + 549 5.4800 0. 0. + 550 5.4900 0. 0. + 551 5.5000 0. 0. + 552 5.5100 0. 0. + 553 5.5200 0. 0. + 554 5.5300 0. 0. + 555 5.5400 0. 0. + 556 5.5500 0. 0. + 557 5.5600 0. 0. + 558 5.5700 0. 0. + 559 5.5800 0. 0. + 560 5.5900 0. 0. + 561 5.6000 0. 0. + 562 5.6100 0. 0. + 563 5.6200 0. 0. + 564 5.6300 0. 0. + 565 5.6400 0. 0. + 566 5.6500 0. 0. + 567 5.6600 0. 0. + 568 5.6700 0. 0. + 569 5.6800 0. 0. + 570 5.6900 0. 0. + 571 5.7000 0. 0. + 572 5.7100 0. 0. + 573 5.7200 0. 0. + 574 5.7300 0. 0. + 575 5.7400 0. 0. + 576 5.7500 0. 0. + 577 5.7600 0. 0. + 578 5.7700 0. 0. + 579 5.7800 0. 0. + 580 5.7900 0. 0. + 581 5.8000 0. 0. + 582 5.8100 0. 0. + 583 5.8200 0. 0. + 584 5.8300 0. 0. + 585 5.8400 0. 0. + 586 5.8500 0. 0. + 587 5.8600 0. 0. + 588 5.8700 0. 0. + 589 5.8800 0. 0. + 590 5.8900 0. 0. + 591 5.9000 0. 0. + 592 5.9100 0. 0. + 593 5.9200 0. 0. + 594 5.9300 0. 0. + 595 5.9400 0. 0. + 596 5.9500 0. 0. + 597 5.9600 0. 0. + 598 5.9700 0. 0. + 599 5.9800 0. 0. + 600 5.9900 0. 0. + 1 2.0252822697396E+00 3.7854215469311E-01 + 1 0.0000000000000E+00 3.5192408882889E-09 -2.8668541776633E-09 + 2 1.0000000000000E-02 2.5161059672502E-04 -4.6742789304119E-04 + 3 2.0000000000000E-02 9.9865782344347E-04 -1.8622047231846E-03 + 4 3.0000000000000E-02 2.2179236096426E-03 -4.1619227322192E-03 + 5 4.0000000000000E-02 3.8711612651851E-03 -7.3296100120759E-03 + 6 5.0000000000000E-02 5.9057637460695E-03 -1.1314286436412E-02 + 7 6.0000000000000E-02 8.2556855727425E-03 -1.6051730840245E-02 + 8 7.0000000000000E-02 1.0842604971830E-02 -2.1465448506370E-02 + 9 8.0000000000000E-02 1.3577309292921E-02 -2.7467825150430E-02 + 10 9.0000000000000E-02 1.6361283465063E-02 -3.3961450919219E-02 + 11 1.0000000000000E-01 1.9088478248363E-02 -4.0840595466017E-02 + 12 1.1000000000000E-01 2.1647232345852E-02 -4.7992812976321E-02 + 13 1.2000000000000E-01 2.3922320107120E-02 -5.5300654117640E-02 + 14 1.3000000000000E-01 2.5797094610452E-02 -6.2643460304570E-02 + 15 1.4000000000000E-01 2.7155694381738E-02 -6.9899214427270E-02 + 16 1.5000000000000E-01 2.7885280918135E-02 -7.6946421305477E-02 + 17 1.6000000000000E-01 2.7878273547995E-02 -8.3665990614220E-02 + 18 1.7000000000000E-01 2.7034547986082E-02 -8.9943094889061E-02 + 19 1.8000000000000E-01 2.5263565237922E-02 -9.5668975461157E-02 + 20 1.9000000000000E-01 2.2486398266713E-02 -1.0074266979300E-01 + 21 2.0000000000000E-01 1.8637625051628E-02 -1.0507263467707E-01 + 22 2.1000000000000E-01 1.3667058322520E-02 -1.0857824110936E-01 + 23 2.2000000000000E-01 7.5412843318327E-03 -1.1119111834026E-01 + 24 2.3000000000000E-01 2.4498549343067E-04 -1.1285632661494E-01 + 25 2.4000000000000E-01 -8.2179754522273E-03 -1.1353334041716E-01 + 26 2.5000000000000E-01 -1.7823728933435E-02 -1.1319682659510E-01 + 27 2.6000000000000E-01 -2.8527845453814E-02 -1.1183720453966E-01 + 28 2.7000000000000E-01 -4.0265067987568E-02 -1.0946097856956E-01 + 29 2.8000000000000E-01 -5.2949338079220E-02 -1.0609083581147E-01 + 30 2.9000000000000E-01 -6.6474119864881E-02 -1.0176550610738E-01 + 31 3.0000000000000E-01 -8.0713022149761E-02 -9.6539383789708E-02 + 32 3.1000000000000E-01 -9.5520714565304E-02 -9.0481914494603E-02 + 33 3.2000000000000E-01 -1.1073412974428E-01 -8.3676753488510E-02 + 34 3.3000000000000E-01 -1.2617393944864E-01 -7.6220705218914E-02 + 35 3.4000000000000E-01 -1.4164628871717E-01 -6.8222456921831E-02 + 36 3.5000000000000E-01 -1.5694476842033E-01 -5.9801122083963E-02 + 37 3.6000000000000E-01 -1.7185260316943E-01 -5.1084612325116E-02 + 38 3.7000000000000E-01 -1.8614502837245E-01 -4.2207858798197E-02 + 39 3.8000000000000E-01 -1.9959182740464E-01 -3.3310906464175E-02 + 40 3.9000000000000E-01 -2.1195999740719E-01 -2.4536906556018E-02 + 41 4.0000000000000E-01 -2.2301651017702E-01 -1.6030034170428E-02 + 42 4.1000000000000E-01 -2.3253113299460E-01 -7.9333591956754E-03 + 43 4.2000000000000E-01 -2.4027927307890E-01 -3.8669967844523E-04 + 44 4.3000000000000E-01 -2.4604480867715E-01 6.4755127614856E-03 + 45 4.4000000000000E-01 -2.4962286960361E-01 1.2526325752306E-02 + 46 4.5000000000000E-01 -2.5082253034214E-01 1.7648287804730E-02 + 47 4.6000000000000E-01 -2.4946937962016E-01 2.1735370032625E-02 + 48 4.7000000000000E-01 -2.4540793163989E-01 2.4694760320779E-02 + 49 4.8000000000000E-01 -2.3850384590186E-01 2.6448503771036E-02 + 50 4.9000000000000E-01 -2.2864592475575E-01 2.6934965092674E-02 + 51 5.0000000000000E-01 -2.1574786043820E-01 2.6110090779802E-02 + 52 5.1000000000000E-01 -1.9974970637430E-01 2.3948451411019E-02 + 53 5.2000000000000E-01 -1.8061905089160E-01 2.0444047183362E-02 + 54 5.3000000000000E-01 -1.5835187518027E-01 1.5610862818542E-02 + 55 5.4000000000000E-01 -1.3297308128446E-01 9.4831612162033E-03 + 56 5.5000000000000E-01 -1.0453668007707E-01 2.1155086344941E-03 + 57 5.6000000000000E-01 -7.3125633499344E-02 -6.4174722910978E-03 + 58 5.7000000000000E-01 -3.8851349783511E-02 -1.6021621770399E-02 + 59 5.8000000000000E-01 -1.8528348614068E-03 -2.6584030761473E-02 + 60 5.9000000000000E-01 3.7704492361853E-02 -3.7974090368325E-02 + 61 6.0000000000000E-01 7.9630308782664E-02 -5.0044791988226E-02 + 62 6.1000000000000E-01 1.2371120355456E-01 -6.2634264016313E-02 + 63 6.2000000000000E-01 1.6971278175900E-01 -7.5567527626511E-02 + 64 6.3000000000000E-01 2.1738203096579E-01 -8.8658451062811E-02 + 65 6.4000000000000E-01 2.6644992278769E-01 -1.0171187903543E-01 + 66 6.5000000000000E-01 3.1663421830214E-01 -1.1452591126194E-01 + 67 6.6000000000000E-01 3.6764244336473E-01 -1.2689430195984E-01 + 68 6.7000000000000E-01 4.1917499741257E-01 -1.3860895021608E-01 + 69 6.8000000000000E-01 4.7092835738675E-01 -1.4946244965819E-01 + 70 6.9000000000000E-01 5.2259833691915E-01 -1.5925066475370E-01 + 71 7.0000000000000E-01 5.7388335995299E-01 -1.6777530038706E-01 + 72 7.1000000000000E-01 6.2448770751468E-01 -1.7484643111791E-01 + 73 7.2000000000000E-01 6.7412469643592E-01 -1.8028495671897E-01 + 74 7.3000000000000E-01 7.2251974944185E-01 -1.8392495122600E-01 + 75 7.4000000000000E-01 7.6941331716943E-01 -1.8561587380156E-01 + 76 7.5000000000000E-01 8.1456361434796E-01 -1.8522461120910E-01 + 77 7.6000000000000E-01 8.5774913454328E-01 -1.8263732359661E-01 + 78 7.7000000000000E-01 8.9877091051284E-01 -1.7776106757937E-01 + 79 7.8000000000000E-01 9.3745449031090E-01 -1.7052517326207E-01 + 80 7.9000000000000E-01 9.7365160278241E-01 -1.6088235481979E-01 + 81 8.0000000000000E-01 1.0072414899502E+00 -1.4880953752987E-01 + 82 8.1000000000000E-01 1.0381318879833E+00 -1.3430838767091E-01 + 83 8.2000000000000E-01 1.0662596428847E+00 -1.1740553543922E-01 + 84 8.3000000000000E-01 1.0915909516950E+00 -9.8152484928225E-02 + 85 8.4000000000000E-01 1.1141212248228E+00 -7.6625209225166E-02 + 86 8.5000000000000E-01 1.1338745700094E+00 -5.2923432749532E-02 + 87 8.6000000000000E-01 1.1509029033702E+00 -2.7169607037882E-02 + 88 8.7000000000000E-01 1.1652846978415E+00 4.9240978352701E-04 + 89 8.8000000000000E-01 1.1771233841593E+00 2.9898955655427E-02 + 90 8.9000000000000E-01 1.1865454241252E+00 6.0868431394778E-02 + 91 9.0000000000000E-01 1.1936980803236E+00 9.3203410083351E-02 + 92 9.1000000000000E-01 1.1987469105784E+00 1.2669296411172E-01 + 93 9.2000000000000E-01 1.2018730192313E+00 1.6111518189483E-01 + 94 9.3000000000000E-01 1.2032701007194E+00 1.9623984354821E-01 + 95 9.4000000000000E-01 1.2031413139028E+00 2.3183122245750E-01 + 96 9.5000000000000E-01 1.2016960280798E+00 2.6765097772194E-01 + 97 9.6000000000000E-01 1.1991464836076E+00 3.0346110093278E-01 + 98 9.7000000000000E-01 1.1957044114868E+00 3.3902687968433E-01 + 99 9.8000000000000E-01 1.1915776571416E+00 3.7411983962539E-01 + 100 9.9000000000000E-01 1.1869668539259E+00 4.0852062675395E-01 + 101 1.0000000000000E+00 1.1820621915934E+00 4.4202179204497E-01 + 102 1.0100000000000E+00 1.1770403240965E+00 4.7443044137597E-01 + 103 1.0200000000000E+00 1.1720614596156E+00 5.0557071507614E-01 + 104 1.0300000000000E+00 1.1672666736999E+00 5.3528606325410E-01 + 105 1.0400000000000E+00 1.1627754838283E+00 5.6344128533888E-01 + 106 1.0500000000000E+00 1.1586837206161E+00 5.8992430497694E-01 + 107 1.0600000000000E+00 1.1550617273218E+00 6.1464765452994E-01 + 108 1.0700000000000E+00 1.1519529153104E+00 6.3754964687542E-01 + 109 1.0800000000000E+00 1.1493726987224E+00 6.5859521599882E-01 + 110 1.0900000000000E+00 1.1473078268723E+00 6.7777641191021E-01 + 111 1.1000000000000E+00 1.1457161278768E+00 6.9511253970310E-01 + 112 1.1100000000000E+00 1.1445266717827E+00 7.1064993701819E-01 + 113 1.1200000000000E+00 1.1436403560726E+00 7.2446138874244E-01 + 114 1.1300000000000E+00 1.1429309109495E+00 7.3664518240423E-01 + 115 1.1400000000000E+00 1.1422463163121E+00 7.4732381235056E-01 + 116 1.1500000000000E+00 1.1414106168820E+00 7.5664234537420E-01 + 117 1.1600000000000E+00 1.1402261166304E+00 7.6476646491303E-01 + 118 1.1700000000000E+00 1.1384759285133E+00 7.7188021523975E-01 + 119 1.1800000000000E+00 1.1359268506497E+00 7.7818347112162E-01 + 120 1.1900000000000E+00 1.1323325355253E+00 7.8388916221289E-01 + 121 1.2000000000000E+00 1.1274369146150E+00 7.8922028490413E-01 + 122 1.2100000000000E+00 1.1209778370947E+00 7.9440673742095E-01 + 123 1.2200000000000E+00 1.1126908780392E+00 7.9968201663914E-01 + 124 1.2300000000000E+00 1.1023132687962E+00 8.0527981727843E-01 + 125 1.2400000000000E+00 1.0895879000655E+00 8.1143057586462E-01 + 126 1.2500000000000E+00 1.0742673466654E+00 8.1835800305473E-01 + 127 1.2600000000000E+00 1.0561178620466E+00 8.2627564859578E-01 + 128 1.2700000000000E+00 1.0349232903340E+00 8.3538354331968E-01 + 129 1.2800000000000E+00 1.0104888440525E+00 8.4586496215210E-01 + 130 1.2900000000000E+00 9.8264469671770E-01 8.5788335114711E-01 + 131 1.3000000000000E+00 9.5124934115110E-01 8.7157946003532E-01 + 132 1.3100000000000E+00 9.1619266668700E-01 8.8706871972600E-01 + 133 1.3200000000000E+00 8.7739871134190E-01 9.0443890165578E-01 + 134 1.3300000000000E+00 8.3482804852123E-01 9.2374809282378E-01 + 135 1.3400000000000E+00 7.8847977186185E-01 9.4502301686964E-01 + 136 1.3500000000000E+00 7.3839304633482E-01 9.6825772764703E-01 + 137 1.3600000000000E+00 6.8464819868518E-01 9.9341269748984E-01 + 138 1.3700000000000E+00 6.2736732565523E-01 1.0204143177659E+00 + 139 1.3800000000000E+00 5.6671440408884E-01 1.0491548244817E+00 + 140 1.3900000000000E+00 5.0289489295456E-01 1.0794926566356E+00 + 141 1.4000000000000E+00 4.3615482340259E-01 1.1112532498379E+00 + 142 1.4100000000000E+00 3.6677937922619E-01 1.1442302624066E+00 + 143 1.4200000000000E+00 2.9509097631907E-01 1.1781872258599E+00 + 144 1.4300000000000E+00 2.2144685593879E-01 1.2128596064668E+00 + 145 1.4400000000000E+00 1.4623621268450E-01 1.2479572593542E+00 + 146 1.4500000000000E+00 6.9876883965658E-02 1.2831672517157E+00 + 147 1.4600000000000E+00 -7.1883665937190E-03 1.3181570268917E+00 + 148 1.4700000000000E+00 -8.4495934109491E-02 1.3525778766616E+00 + 149 1.4800000000000E+00 -1.6156578314722E-01 1.3860686849806E+00 + 150 1.4900000000000E+00 -2.3790613716809E-01 1.4182599026983E+00 + 151 1.5000000000000E+00 -3.1301839579664E-01 1.4487777095409E+00 + 152 1.5100000000000E+00 -3.8640222568218E-01 1.4772483168947E+00 + 153 1.5200000000000E+00 -4.5756076802719E-01 1.5033023626933E+00 + 154 1.5300000000000E+00 -5.2600590381452E-01 1.5265793480492E+00 + 155 1.5400000000000E+00 -5.9126351641844E-01 1.5467320641935E+00 + 156 1.5500000000000E+00 -6.5287869063882E-01 1.5634309578062E+00 + 157 1.5600000000000E+00 -7.1042078727687E-01 1.5763683829572E+00 + 158 1.5700000000000E+00 -7.6348833317442E-01 1.5852626886273E+00 + 159 1.5800000000000E+00 -8.1171366816437E-01 1.5898620921410E+00 + 160 1.5900000000000E+00 -8.5476729261153E-01 1.5899482907999E+00 + 161 1.6000000000000E+00 -8.9236186214186E-01 1.5853397665502E+00 + 162 1.6100000000000E+00 -9.2425577973096E-01 1.5758947416050E+00 + 163 1.6200000000000E+00 -9.5025633951191E-01 1.5615137465584E+00 + 164 1.6300000000000E+00 -9.7022238142921E-01 1.5421417666258E+00 + 165 1.6400000000000E+00 -9.8406642112848E-01 1.5177699361599E+00 + 166 1.6500000000000E+00 -9.9175622522692E-01 1.4884367565244E+00 + 167 1.6600000000000E+00 -9.9331580822361E-01 1.4542288176325E+00 + 168 1.6700000000000E+00 -9.8882583376341E-01 1.4152810089759E+00 + 169 1.6800000000000E+00 -9.7842340966356E-01 1.3717762116816E+00 + 170 1.6900000000000E+00 -9.6230127297789E-01 1.3239444689856E+00 + 171 1.7000000000000E+00 -9.4070636832662E-01 1.2720616384397E+00 + 172 1.7100000000000E+00 -9.1393782967989E-01 1.2164475350868E+00 + 173 1.7200000000000E+00 -8.8234438266779E-01 1.1574635807000E+00 + 174 1.7300000000000E+00 -8.4632119121563E-01 1.0955099798940E+00 + 175 1.7400000000000E+00 -8.0630617879186E-01 1.0310224494310E+00 + 176 1.7500000000000E+00 -7.6277586073492E-01 9.6446853228353E-01 + 177 1.7600000000000E+00 -7.1624072989748E-01 8.9634353291696E-01 + 178 1.7700000000000E+00 -6.6724024318180E-01 8.2716611476997E-01 + 179 1.7800000000000E+00 -6.1633746133891E-01 7.5747360497771E-01 + 180 1.7900000000000E+00 -5.6411339861788E-01 6.8781705494319E-01 + 181 1.8000000000000E+00 -5.1116114245251E-01 6.1875610847059E-01 + 182 1.8100000000000E+00 -4.5807980624056E-01 5.5085373138829E-01 + 183 1.8200000000000E+00 -4.0546837678240E-01 4.8467085128566E-01 + 184 1.8300000000000E+00 -3.5391955582456E-01 4.2076102485343E-01 + 185 1.8400000000000E+00 -3.0401353002782E-01 3.5966487612878E-01 + 186 1.8500000000000E+00 -2.5631187752900E-01 3.0190461594386E-01 + 187 1.8600000000000E+00 -2.1135381630777E-01 2.4798167459996E-01 + 188 1.8700000000000E+00 -1.6965049781578E-01 1.9837131518899E-01 + 189 1.8800000000000E+00 -1.3167245017664E-01 1.5350792134018E-01 + 190 1.8900000000000E+00 -9.7849074849526E-02 1.1378786022816E-01 + 191 1.9000000000000E+00 -6.8564234590286E-02 7.9565667633433E-02 + 192 1.9100000000000E+00 -4.4152243907078E-02 5.1150583225683E-02 + 193 1.9200000000000E+00 -2.4902826628267E-02 2.8813302764518E-02 + 194 1.9300000000000E+00 -1.0976118325706E-02 1.2688635723805E-02 + 195 1.9400000000000E+00 -2.7485814407191E-03 3.1758001975503E-03 + 196 1.9500000000000E+00 2.6288052426677E-05 -3.0443901718058E-05 + 197 1.9600000000000E+00 4.8351689568342E-05 -5.5848044296363E-05 + 198 1.9700 -0. 0. + 199 1.9800 0. -0. + 200 1.9900 0. -0. + 201 2.0000 0. 0. + 202 2.0100 0. 0. + 203 2.0200 0. 0. + 204 2.0300 0. 0. + 205 2.0400 0. 0. + 206 2.0500 0. 0. + 207 2.0600 0. 0. + 208 2.0700 0. 0. + 209 2.0800 0. 0. + 210 2.0900 0. 0. + 211 2.1000 0. 0. + 212 2.1100 0. 0. + 213 2.1200 0. 0. + 214 2.1300 0. 0. + 215 2.1400 0. 0. + 216 2.1500 0. 0. + 217 2.1600 0. 0. + 218 2.1700 0. 0. + 219 2.1800 0. 0. + 220 2.1900 0. 0. + 221 2.2000 0. 0. + 222 2.2100 0. 0. + 223 2.2200 0. 0. + 224 2.2300 0. 0. + 225 2.2400 0. 0. + 226 2.2500 0. 0. + 227 2.2600 0. 0. + 228 2.2700 0. 0. + 229 2.2800 0. 0. + 230 2.2900 0. 0. + 231 2.3000 0. 0. + 232 2.3100 0. 0. + 233 2.3200 0. 0. + 234 2.3300 0. 0. + 235 2.3400 0. 0. + 236 2.3500 0. 0. + 237 2.3600 0. 0. + 238 2.3700 0. 0. + 239 2.3800 0. 0. + 240 2.3900 0. 0. + 241 2.4000 0. 0. + 242 2.4100 0. 0. + 243 2.4200 0. 0. + 244 2.4300 0. 0. + 245 2.4400 0. 0. + 246 2.4500 0. 0. + 247 2.4600 0. 0. + 248 2.4700 0. 0. + 249 2.4800 0. 0. + 250 2.4900 0. 0. + 251 2.5000 0. 0. + 252 2.5100 0. 0. + 253 2.5200 0. 0. + 254 2.5300 0. 0. + 255 2.5400 0. 0. + 256 2.5500 0. 0. + 257 2.5600 0. 0. + 258 2.5700 0. 0. + 259 2.5800 0. 0. + 260 2.5900 0. 0. + 261 2.6000 0. 0. + 262 2.6100 0. 0. + 263 2.6200 0. 0. + 264 2.6300 0. 0. + 265 2.6400 0. 0. + 266 2.6500 0. 0. + 267 2.6600 0. 0. + 268 2.6700 0. 0. + 269 2.6800 0. 0. + 270 2.6900 0. 0. + 271 2.7000 0. 0. + 272 2.7100 0. 0. + 273 2.7200 0. 0. + 274 2.7300 0. 0. + 275 2.7400 0. 0. + 276 2.7500 0. 0. + 277 2.7600 0. 0. + 278 2.7700 0. 0. + 279 2.7800 0. 0. + 280 2.7900 0. 0. + 281 2.8000 0. 0. + 282 2.8100 0. 0. + 283 2.8200 0. 0. + 284 2.8300 0. 0. + 285 2.8400 0. 0. + 286 2.8500 0. 0. + 287 2.8600 0. 0. + 288 2.8700 0. 0. + 289 2.8800 0. 0. + 290 2.8900 0. 0. + 291 2.9000 0. 0. + 292 2.9100 0. 0. + 293 2.9200 0. 0. + 294 2.9300 0. 0. + 295 2.9400 0. 0. + 296 2.9500 0. 0. + 297 2.9600 0. 0. + 298 2.9700 0. 0. + 299 2.9800 0. 0. + 300 2.9900 0. 0. + 301 3.0000 0. 0. + 302 3.0100 0. 0. + 303 3.0200 0. 0. + 304 3.0300 0. 0. + 305 3.0400 0. 0. + 306 3.0500 0. 0. + 307 3.0600 0. 0. + 308 3.0700 0. 0. + 309 3.0800 0. 0. + 310 3.0900 0. 0. + 311 3.1000 0. 0. + 312 3.1100 0. 0. + 313 3.1200 0. 0. + 314 3.1300 0. 0. + 315 3.1400 0. 0. + 316 3.1500 0. 0. + 317 3.1600 0. 0. + 318 3.1700 0. 0. + 319 3.1800 0. 0. + 320 3.1900 0. 0. + 321 3.2000 0. 0. + 322 3.2100 0. 0. + 323 3.2200 0. 0. + 324 3.2300 0. 0. + 325 3.2400 0. 0. + 326 3.2500 0. 0. + 327 3.2600 0. 0. + 328 3.2700 0. 0. + 329 3.2800 0. 0. + 330 3.2900 0. 0. + 331 3.3000 0. 0. + 332 3.3100 0. 0. + 333 3.3200 0. 0. + 334 3.3300 0. 0. + 335 3.3400 0. 0. + 336 3.3500 0. 0. + 337 3.3600 0. 0. + 338 3.3700 0. 0. + 339 3.3800 0. 0. + 340 3.3900 0. 0. + 341 3.4000 0. 0. + 342 3.4100 0. 0. + 343 3.4200 0. 0. + 344 3.4300 0. 0. + 345 3.4400 0. 0. + 346 3.4500 0. 0. + 347 3.4600 0. 0. + 348 3.4700 0. 0. + 349 3.4800 0. 0. + 350 3.4900 0. 0. + 351 3.5000 0. 0. + 352 3.5100 0. 0. + 353 3.5200 0. 0. + 354 3.5300 0. 0. + 355 3.5400 0. 0. + 356 3.5500 0. 0. + 357 3.5600 0. 0. + 358 3.5700 0. 0. + 359 3.5800 0. 0. + 360 3.5900 0. 0. + 361 3.6000 0. 0. + 362 3.6100 0. 0. + 363 3.6200 0. 0. + 364 3.6300 0. 0. + 365 3.6400 0. 0. + 366 3.6500 0. 0. + 367 3.6600 0. 0. + 368 3.6700 0. 0. + 369 3.6800 0. 0. + 370 3.6900 0. 0. + 371 3.7000 0. 0. + 372 3.7100 0. 0. + 373 3.7200 0. 0. + 374 3.7300 0. 0. + 375 3.7400 0. 0. + 376 3.7500 0. 0. + 377 3.7600 0. 0. + 378 3.7700 0. 0. + 379 3.7800 0. 0. + 380 3.7900 0. 0. + 381 3.8000 0. 0. + 382 3.8100 0. 0. + 383 3.8200 0. 0. + 384 3.8300 0. 0. + 385 3.8400 0. 0. + 386 3.8500 0. 0. + 387 3.8600 0. 0. + 388 3.8700 0. 0. + 389 3.8800 0. 0. + 390 3.8900 0. 0. + 391 3.9000 0. 0. + 392 3.9100 0. 0. + 393 3.9200 0. 0. + 394 3.9300 0. 0. + 395 3.9400 0. 0. + 396 3.9500 0. 0. + 397 3.9600 0. 0. + 398 3.9700 0. 0. + 399 3.9800 0. 0. + 400 3.9900 0. 0. + 401 4.0000 0. 0. + 402 4.0100 0. 0. + 403 4.0200 0. 0. + 404 4.0300 0. 0. + 405 4.0400 0. 0. + 406 4.0500 0. 0. + 407 4.0600 0. 0. + 408 4.0700 0. 0. + 409 4.0800 0. 0. + 410 4.0900 0. 0. + 411 4.1000 0. 0. + 412 4.1100 0. 0. + 413 4.1200 0. 0. + 414 4.1300 0. 0. + 415 4.1400 0. 0. + 416 4.1500 0. 0. + 417 4.1600 0. 0. + 418 4.1700 0. 0. + 419 4.1800 0. 0. + 420 4.1900 0. 0. + 421 4.2000 0. 0. + 422 4.2100 0. 0. + 423 4.2200 0. 0. + 424 4.2300 0. 0. + 425 4.2400 0. 0. + 426 4.2500 0. 0. + 427 4.2600 0. 0. + 428 4.2700 0. 0. + 429 4.2800 0. 0. + 430 4.2900 0. 0. + 431 4.3000 0. 0. + 432 4.3100 0. 0. + 433 4.3200 0. 0. + 434 4.3300 0. 0. + 435 4.3400 0. 0. + 436 4.3500 0. 0. + 437 4.3600 0. 0. + 438 4.3700 0. 0. + 439 4.3800 0. 0. + 440 4.3900 0. 0. + 441 4.4000 0. 0. + 442 4.4100 0. 0. + 443 4.4200 0. 0. + 444 4.4300 0. 0. + 445 4.4400 0. 0. + 446 4.4500 0. 0. + 447 4.4600 0. 0. + 448 4.4700 0. 0. + 449 4.4800 0. 0. + 450 4.4900 0. 0. + 451 4.5000 0. 0. + 452 4.5100 0. 0. + 453 4.5200 0. 0. + 454 4.5300 0. 0. + 455 4.5400 0. 0. + 456 4.5500 0. 0. + 457 4.5600 0. 0. + 458 4.5700 0. 0. + 459 4.5800 0. 0. + 460 4.5900 0. 0. + 461 4.6000 0. 0. + 462 4.6100 0. 0. + 463 4.6200 0. 0. + 464 4.6300 0. 0. + 465 4.6400 0. 0. + 466 4.6500 0. 0. + 467 4.6600 0. 0. + 468 4.6700 0. 0. + 469 4.6800 0. 0. + 470 4.6900 0. 0. + 471 4.7000 0. 0. + 472 4.7100 0. 0. + 473 4.7200 0. 0. + 474 4.7300 0. 0. + 475 4.7400 0. 0. + 476 4.7500 0. 0. + 477 4.7600 0. 0. + 478 4.7700 0. 0. + 479 4.7800 0. 0. + 480 4.7900 0. 0. + 481 4.8000 0. 0. + 482 4.8100 0. 0. + 483 4.8200 0. 0. + 484 4.8300 0. 0. + 485 4.8400 0. 0. + 486 4.8500 0. 0. + 487 4.8600 0. 0. + 488 4.8700 0. 0. + 489 4.8800 0. 0. + 490 4.8900 0. 0. + 491 4.9000 0. 0. + 492 4.9100 0. 0. + 493 4.9200 0. 0. + 494 4.9300 0. 0. + 495 4.9400 0. 0. + 496 4.9500 0. 0. + 497 4.9600 0. 0. + 498 4.9700 0. 0. + 499 4.9800 0. 0. + 500 4.9900 0. 0. + 501 5.0000 0. 0. + 502 5.0100 0. 0. + 503 5.0200 0. 0. + 504 5.0300 0. 0. + 505 5.0400 0. 0. + 506 5.0500 0. 0. + 507 5.0600 0. 0. + 508 5.0700 0. 0. + 509 5.0800 0. 0. + 510 5.0900 0. 0. + 511 5.1000 0. 0. + 512 5.1100 0. 0. + 513 5.1200 0. 0. + 514 5.1300 0. 0. + 515 5.1400 0. 0. + 516 5.1500 0. 0. + 517 5.1600 0. 0. + 518 5.1700 0. 0. + 519 5.1800 0. 0. + 520 5.1900 0. 0. + 521 5.2000 0. 0. + 522 5.2100 0. 0. + 523 5.2200 0. 0. + 524 5.2300 0. 0. + 525 5.2400 0. 0. + 526 5.2500 0. 0. + 527 5.2600 0. 0. + 528 5.2700 0. 0. + 529 5.2800 0. 0. + 530 5.2900 0. 0. + 531 5.3000 0. 0. + 532 5.3100 0. 0. + 533 5.3200 0. 0. + 534 5.3300 0. 0. + 535 5.3400 0. 0. + 536 5.3500 0. 0. + 537 5.3600 0. 0. + 538 5.3700 0. 0. + 539 5.3800 0. 0. + 540 5.3900 0. 0. + 541 5.4000 0. 0. + 542 5.4100 0. 0. + 543 5.4200 0. 0. + 544 5.4300 0. 0. + 545 5.4400 0. 0. + 546 5.4500 0. 0. + 547 5.4600 0. 0. + 548 5.4700 0. 0. + 549 5.4800 0. 0. + 550 5.4900 0. 0. + 551 5.5000 0. 0. + 552 5.5100 0. 0. + 553 5.5200 0. 0. + 554 5.5300 0. 0. + 555 5.5400 0. 0. + 556 5.5500 0. 0. + 557 5.5600 0. 0. + 558 5.5700 0. 0. + 559 5.5800 0. 0. + 560 5.5900 0. 0. + 561 5.6000 0. 0. + 562 5.6100 0. 0. + 563 5.6200 0. 0. + 564 5.6300 0. 0. + 565 5.6400 0. 0. + 566 5.6500 0. 0. + 567 5.6600 0. 0. + 568 5.6700 0. 0. + 569 5.6800 0. 0. + 570 5.6900 0. 0. + 571 5.7000 0. 0. + 572 5.7100 0. 0. + 573 5.7200 0. 0. + 574 5.7300 0. 0. + 575 5.7400 0. 0. + 576 5.7500 0. 0. + 577 5.7600 0. 0. + 578 5.7700 0. 0. + 579 5.7800 0. 0. + 580 5.7900 0. 0. + 581 5.8000 0. 0. + 582 5.8100 0. 0. + 583 5.8200 0. 0. + 584 5.8300 0. 0. + 585 5.8400 0. 0. + 586 5.8500 0. 0. + 587 5.8600 0. 0. + 588 5.8700 0. 0. + 589 5.8800 0. 0. + 590 5.8900 0. 0. + 591 5.9000 0. 0. + 592 5.9100 0. 0. + 593 5.9200 0. 0. + 594 5.9300 0. 0. + 595 5.9400 0. 0. + 596 5.9500 0. 0. + 597 5.9600 0. 0. + 598 5.9700 0. 0. + 599 5.9800 0. 0. + 600 5.9900 0. 0. + 2 -2.9159785658699E+00 -4.7574726963570E-01 + 1 0.0000000000000E+00 -4.4872391479628E-10 9.6014946839550E-10 + 2 1.0000000000000E-02 1.0682717887143E-05 -2.2508883245372E-06 + 3 2.0000000000000E-02 8.5470324349640E-05 -1.8106420365262E-05 + 4 3.0000000000000E-02 2.8850934902043E-04 -6.1664894798847E-05 + 5 4.0000000000000E-02 6.8402372543789E-04 -1.4799837788900E-04 + 6 5.0000000000000E-02 1.3363389144656E-03 -2.9360598172708E-04 + 7 6.0000000000000E-02 2.3098888590982E-03 -5.1682751244006E-04 + 8 7.0000000000000E-02 3.6692005846669E-03 -8.3820542699521E-04 + 9 8.0000000000000E-02 5.4788517071846E-03 -1.2807839973802E-03 + 10 9.0000000000000E-02 7.8033966592136E-03 -1.8703357506983E-03 + 11 1.0000000000000E-01 1.0707258078248E-02 -2.6355066141221E-03 + 12 1.1000000000000E-01 1.4254580516384E-02 -3.6078727215827E-03 + 13 1.2000000000000E-01 1.8509044410200E-02 -4.8219035095550E-03 + 14 1.3000000000000E-01 2.3533639083049E-02 -6.3148275139877E-03 + 15 1.4000000000000E-01 2.9390394424398E-02 -8.1263991497761E-03 + 16 1.5000000000000E-01 3.6140071787705E-02 -1.0298566676615E-02 + 17 1.6000000000000E-01 4.3841815554186E-02 -1.2875043498086E-02 + 18 1.7000000000000E-01 5.2552767709534E-02 -1.5900786871904E-02 + 19 1.8000000000000E-01 6.2327648658168E-02 -1.9421389994648E-02 + 20 1.9000000000000E-01 7.3218308340415E-02 -2.3482395232850E-02 + 21 2.0000000000000E-01 8.5273252506636E-02 -2.8128537971474E-02 + 22 2.1000000000000E-01 9.8537149725299E-02 -3.3402932111847E-02 + 23 2.2000000000000E-01 1.1305032534601E-01 -3.9346209645917E-02 + 24 2.3000000000000E-01 1.2884824919162E-01 -4.5995627937066E-02 + 25 2.4000000000000E-01 1.4596102420559E-01 -5.3384159327851E-02 + 26 2.5000000000000E-01 1.6441288362207E-01 -6.1539578452525E-02 + 27 2.6000000000000E-01 1.8422170445049E-01 -7.0483563142115E-02 + 28 2.7000000000000E-01 2.0539854516705E-01 -8.0230825060527E-02 + 29 2.8000000000000E-01 2.2794721547990E-01 -9.0788286194397E-02 + 30 2.9000000000000E-01 2.5186388588100E-01 -1.0215431703419E-01 + 31 3.0000000000000E-01 2.7713674441562E-01 -1.1431805173012E-01 + 32 3.1000000000000E-01 3.0374570769383E-01 -1.2725879469015E-01 + 33 3.2000000000000E-01 3.3166219264028E-01 -1.4094553201726E-01 + 34 3.3000000000000E-01 3.6084895483655E-01 -1.5533655987490E-01 + 35 3.4000000000000E-01 3.9125999856193E-01 -1.7037924033839E-01 + 36 3.5000000000000E-01 4.2284056279454E-01 -1.8600989356100E-01 + 37 3.6000000000000E-01 4.5552718650548E-01 -2.0215383317774E-01 + 38 3.7000000000000E-01 4.8924785557946E-01 -2.1872554981862E-01 + 39 3.8000000000000E-01 5.2392223263775E-01 -2.3562904543471E-01 + 40 3.9000000000000E-01 5.5946196994130E-01 -2.5275831888871E-01 + 41 4.0000000000000E-01 5.9577110442784E-01 -2.6999800096087E-01 + 42 4.1000000000000E-01 6.3274653280433E-01 -2.8722413460625E-01 + 43 4.2000000000000E-01 6.7027856349201E-01 -3.0430509400699E-01 + 44 4.3000000000000E-01 7.0825154112311E-01 -3.2110263373006E-01 + 45 4.4000000000000E-01 7.4654453823189E-01 -3.3747305716063E-01 + 46 4.5000000000000E-01 7.8503210778600E-01 -3.5326849137111E-01 + 47 4.6000000000000E-01 8.2358508928167E-01 -3.6833825373666E-01 + 48 4.7000000000000E-01 8.6207146029299E-01 -3.8253029395112E-01 + 49 4.8000000000000E-01 9.0035722463604E-01 -3.9569269366181E-01 + 50 4.9000000000000E-01 9.3830732769326E-01 -4.0767520475107E-01 + 51 5.0000000000000E-01 9.7578658895445E-01 -4.1833080636958E-01 + 52 5.1000000000000E-01 1.0126606414760E+00 -4.2751726018844E-01 + 53 5.2000000000000E-01 1.0487968677457E+00 -4.3509864299751E-01 + 54 5.3000000000000E-01 1.0840653213739E+00 -4.4094683574517E-01 + 55 5.4000000000000E-01 1.1183396241103E+00 -4.4494294839501E-01 + 56 5.5000000000000E-01 1.1514978279193E+00 -4.4697866056623E-01 + 57 5.6000000000000E-01 1.1834232322180E+00 -4.4695745882341E-01 + 58 5.7000000000000E-01 1.2140051469073E+00 -4.4479575267651E-01 + 59 5.8000000000000E-01 1.2431395924779E+00 -4.4042385283029E-01 + 60 5.9000000000000E-01 1.2707299292624E+00 -4.3378679696454E-01 + 61 6.0000000000000E-01 1.2966874088059E+00 -4.2484501030924E-01 + 62 6.1000000000000E-01 1.3209316413387E+00 -4.1357479047603E-01 + 63 6.2000000000000E-01 1.3433909744367E+00 -3.9996860838767E-01 + 64 6.3000000000000E-01 1.3640027791340E+00 -3.8403521967792E-01 + 65 6.4000000000000E-01 1.3827136409918E+00 -3.6579958357827E-01 + 66 6.5000000000000E-01 1.3994794549105E+00 -3.4530258902843E-01 + 67 6.6000000000000E-01 1.4142654237775E+00 -3.2260059050257E-01 + 68 6.7000000000000E-01 1.4270459623555E+00 -2.9776475879429E-01 + 69 6.8000000000000E-01 1.4378045091142E+00 -2.7088025470740E-01 + 70 6.9000000000000E-01 1.4465332499719E+00 -2.4204523621684E-01 + 71 7.0000000000000E-01 1.4532327591292E+00 -2.1136971215420E-01 + 72 7.1000000000000E-01 1.4579115633157E+00 -1.7897425779603E-01 + 73 7.2000000000000E-01 1.4605856368297E+00 -1.4498860985540E-01 + 74 7.3000000000000E-01 1.4612778357006E+00 -1.0955016026275E-01 + 75 7.4000000000000E-01 1.4600172801377E+00 -7.2802369740434E-02 + 76 7.5000000000000E-01 1.4568386951303E+00 -3.4893123500723E-02 + 77 7.6000000000000E-01 1.4517817196239E+00 4.0269475958820E-03 + 78 7.7000000000000E-01 1.4448901951030E+00 4.3806156412207E-02 + 79 7.8000000000000E-01 1.4362114446591E+00 8.4293435103456E-02 + 80 7.9000000000000E-01 1.4257955537057E+00 1.2533997258568E-01 + 81 8.0000000000000E-01 1.4136946634194E+00 1.6680079000165E-01 + 82 8.1000000000000E-01 1.3999622877373E+00 2.0853623103770E-01 + 83 8.2000000000000E-01 1.3846526643242E+00 2.5041334505203E-01 + 84 8.3000000000000E-01 1.3678201493568E+00 2.9230714242255E-01 + 85 8.4000000000000E-01 1.3495186652421E+00 3.3410170329079E-01 + 86 8.5000000000000E-01 1.3298012095236E+00 3.7569112294668E-01 + 87 8.6000000000000E-01 1.3087194322345E+00 4.1698027943857E-01 + 88 8.7000000000000E-01 1.2863232878409E+00 4.5788541157325E-01 + 89 8.8000000000000E-01 1.2626607667077E+00 4.9833449825484E-01 + 90 8.9000000000000E-01 1.2377777097230E+00 5.3826743306201E-01 + 91 9.0000000000000E-01 1.2117177083555E+00 5.7763599103665E-01 + 92 9.1000000000000E-01 1.1845220910133E+00 6.1640358781063E-01 + 93 9.2000000000000E-01 1.1562299951464E+00 6.5454483438503E-01 + 94 9.3000000000000E-01 1.1268785230980E+00 6.9204489405024E-01 + 95 9.4000000000000E-01 1.0965029783009E+00 7.2889865104981E-01 + 96 9.5000000000000E-01 1.0651371770388E+00 7.6510970359853E-01 + 97 9.6000000000000E-01 1.0328138296826E+00 8.0068919671998E-01 + 98 9.7000000000000E-01 9.9956498407940E-01 8.3565451302663E-01 + 99 9.8000000000000E-01 9.6542252264209E-01 8.7002784198660E-01 + 100 9.9000000000000E-01 9.3041870367797E-01 9.0383465036315E-01 + 101 1.0000000000000E+00 8.9458673661607E-01 9.3710207834566E-01 + 102 1.0100000000000E+00 8.5796138006887E-01 9.6985728737814E-01 + 103 1.0200000000000E+00 8.2057955109895E-01 1.0021257868126E+00 + 104 1.0300000000000E+00 7.8248093366990E-01 1.0339297672435E+00 + 105 1.0400000000000E+00 7.4370857405021E-01 1.0652864687040E+00 + 106 1.0500000000000E+00 7.0430945091315E-01 1.0962066118140E+00 + 107 1.0600000000000E+00 6.6433500803951E-01 1.1266929194578E+00 + 108 1.0700000000000E+00 6.2384163788042E-01 1.1567387556417E+00 + 109 1.0800000000000E+00 5.8289110477564E-01 1.1863269068435E+00 + 110 1.0900000000000E+00 5.4155089733791E-01 1.2154285294316E+00 + 111 1.1000000000000E+00 4.9989450040305E-01 1.2440022846239E+00 + 112 1.1100000000000E+00 4.5800157799388E-01 1.2719936799956E+00 + 113 1.1200000000000E+00 4.1595805994147E-01 1.2993346337718E+00 + 114 1.1300000000000E+00 3.7385612613639E-01 1.3259432750744E+00 + 115 1.1400000000000E+00 3.3179408382199E-01 1.3517239899972E+00 + 116 1.1500000000000E+00 2.8987613488055E-01 1.3765677198767E+00 + 117 1.1600000000000E+00 2.4821203166977E-01 1.4003525144795E+00 + 118 1.1700000000000E+00 2.0691662162923E-01 1.4229443390750E+00 + 119 1.1800000000000E+00 1.6610928256344E-01 1.4441981305652E+00 + 120 1.1900000000000E+00 1.2591325219751E-01 1.4639590940552E+00 + 121 1.2000000000000E+00 8.6454857275386E-02 1.4820642275106E+00 + 122 1.2100000000000E+00 4.7862649088425E-02 1.4983440585495E+00 + 123 1.2200000000000E+00 1.0266453884876E-02 1.5126245739496E+00 + 124 1.2300000000000E+00 -2.6203651934293E-02 1.5247293192453E+00 + 125 1.2400000000000E+00 -6.1418430576078E-02 1.5344816428186E+00 + 126 1.2500000000000E+00 -9.5250623104683E-02 1.5417070562483E+00 + 127 1.2600000000000E+00 -1.2757612765828E-01 1.5462356803988E+00 + 128 1.2700000000000E+00 -1.5827520122349E-01 1.5479047448284E+00 + 129 1.2800000000000E+00 -1.8723366986382E-01 1.5465611066322E+00 + 130 1.2900000000000E+00 -2.1434413180044E-01 1.5420637538190E+00 + 131 1.3000000000000E+00 -2.3950713745398E-01 1.5342862577718E+00 + 132 1.3100000000000E+00 -2.6263233048618E-01 1.5231191392883E+00 + 133 1.3200000000000E+00 -2.8363953402645E-01 1.5084721131265E+00 + 134 1.3300000000000E+00 -3.0245976663900E-01 1.4902761769153E+00 + 135 1.3400000000000E+00 -3.1903617317472E-01 1.4684855117032E+00 + 136 1.3500000000000E+00 -3.3332485645399E-01 1.4430791633149E+00 + 137 1.3600000000000E+00 -3.4529559673153E-01 1.4140624760212E+00 + 138 1.3700000000000E+00 -3.5493244710069E-01 1.3814682528177E+00 + 139 1.3800000000000E+00 -3.6223419437208E-01 1.3453576197661E+00 + 140 1.3900000000000E+00 -3.6721467651105E-01 1.3058205753930E+00 + 141 1.4000000000000E+00 -3.6990294939913E-01 1.2629762099593E+00 + 142 1.4100000000000E+00 -3.7034329750797E-01 1.2169725835484E+00 + 143 1.4200000000000E+00 -3.6859508497753E-01 1.1679862562191E+00 + 144 1.4300000000000E+00 -3.6473244557915E-01 1.1162214679468E+00 + 145 1.4400000000000E+00 -3.5884381208238E-01 1.0619089706573E+00 + 146 1.4500000000000E+00 -3.5103128758999E-01 1.0053045192359E+00 + 147 1.4600000000000E+00 -3.4140986347007E-01 9.4668703300792E-01 + 148 1.4700000000000E+00 -3.3010649051906E-01 8.8635644365220E-01 + 149 1.4800000000000E+00 -3.1725901194828E-01 8.2463124985668E-01 + 150 1.4900000000000E+00 -3.0301496865087E-01 7.6184580315361E-01 + 151 1.5000000000000E+00 -2.8753028895810E-01 6.9834735323248E-01 + 152 1.5100000000000E+00 -2.7096787670350E-01 6.3449288456187E-01 + 153 1.5200000000000E+00 -2.5349611286260E-01 5.7064577931313E-01 + 154 1.5300000000000E+00 -2.3528728730319E-01 5.0717234432409E-01 + 155 1.5400000000000E+00 -2.1651597824153E-01 4.4443824211219E-01 + 156 1.5500000000000E+00 -1.9735739784541E-01 3.8280486773054E-01 + 157 1.5600000000000E+00 -1.7798572303807E-01 3.2262571451371E-01 + 158 1.5700000000000E+00 -1.5857243092754E-01 2.6424277246619E-01 + 159 1.5800000000000E+00 -1.3928465840809E-01 2.0798300318960E-01 + 160 1.5900000000000E+00 -1.2028360534946E-01 1.5415493481730E-01 + 161 1.6000000000000E+00 -1.0172300040562E-01 1.0304541942773E-01 + 162 1.6100000000000E+00 -8.3747647840742E-02 5.4916593849292E-02 + 163 1.6200000000000E+00 -6.6492072892564E-02 1.0003082663661E-02 + 164 1.6300000000000E+00 -5.0079282080133E-02 -3.1490520417598E-02 + 165 1.6400000000000E+00 -3.4619653534504E-02 -6.9391859741300E-02 + 166 1.6500000000000E+00 -2.0209970888541E-02 -1.0356268399419E-01 + 167 1.6600000000000E+00 -6.9326125422759E-03 -1.3390034608900E-01 + 168 1.6700000000000E+00 5.1450937684539E-03 -1.6033891552351E-01 + 169 1.6800000000000E+00 1.5971343200500E-02 -1.8284988674460E-01 + 170 1.6900000000000E+00 2.5510147072134E-02 -2.0144247196360E-01 + 171 1.7000000000000E+00 3.3741443644969E-02 -2.1616347197014E-01 + 172 1.7100000000000E+00 4.0661025180037E-02 -2.2709672371639E-01 + 173 1.7200000000000E+00 4.6280282345407E-02 -2.3436212872176E-01 + 174 1.7300000000000E+00 5.0625769366793E-02 -2.3811427161246E-01 + 175 1.7400000000000E+00 5.3738595594019E-02 -2.3854064329135E-01 + 176 1.7500000000000E+00 5.5673651377155E-02 -2.3585948826906E-01 + 177 1.7600000000000E+00 5.6498678268280E-02 -2.3031730049017E-01 + 178 1.7700000000000E+00 5.6293195574249E-02 -2.2218599652882E-01 + 179 1.7800000000000E+00 5.5147297143536E-02 -2.1175979921637E-01 + 180 1.7900000000000E+00 5.3160333953361E-02 -1.9935186855067E-01 + 181 1.8000000000000E+00 5.0439499600931E-02 -1.8529072027811E-01 + 182 1.8100000000000E+00 4.7098336948350E-02 -1.6991647482505E-01 + 183 1.8200000000000E+00 4.3255186881937E-02 -1.5357697754005E-01 + 184 1.8300000000000E+00 3.9031574875922E-02 -1.3662384938844E-01 + 185 1.8400000000000E+00 3.4550617260957E-02 -1.1940828713632E-01 + 186 1.8500000000000E+00 2.9935070408265E-02 -1.0227613402298E-01 + 187 1.8600000000000E+00 2.5303637614343E-02 -8.5561920316439E-02 + 188 1.8700000000000E+00 2.0770306591763E-02 -6.9586075877414E-02 + 189 1.8800000000000E+00 1.6449762334267E-02 -5.4656545024692E-02 + 190 1.8900000000000E+00 1.2449531002761E-02 -4.1059344616364E-02 + 191 1.9000000000000E+00 8.8686933437633E-03 -2.9055478478775E-02 + 192 1.9100000000000E+00 5.7967295264727E-03 -1.8878152158149E-02 + 193 1.9200000000000E+00 3.3137135277579E-03 -1.0734117043229E-02 + 194 1.9300000000000E+00 1.4781230253499E-03 -4.7654269484593E-03 + 195 1.9400000000000E+00 3.7424531802422E-04 -1.2013010593677E-03 + 196 1.9500000000000E+00 -3.6454342297712E-06 1.1643231976233E-05 + 197 1.9600000000000E+00 -6.6837132764144E-06 2.1330713101699E-05 + 198 1.9700 0. -0. + 199 1.9800 -0. 0. + 200 1.9900 -0. 0. + 201 2.0000 0. 0. + 202 2.0100 0. 0. + 203 2.0200 0. 0. + 204 2.0300 0. 0. + 205 2.0400 0. 0. + 206 2.0500 0. 0. + 207 2.0600 0. 0. + 208 2.0700 0. 0. + 209 2.0800 0. 0. + 210 2.0900 0. 0. + 211 2.1000 0. 0. + 212 2.1100 0. 0. + 213 2.1200 0. 0. + 214 2.1300 0. 0. + 215 2.1400 0. 0. + 216 2.1500 0. 0. + 217 2.1600 0. 0. + 218 2.1700 0. 0. + 219 2.1800 0. 0. + 220 2.1900 0. 0. + 221 2.2000 0. 0. + 222 2.2100 0. 0. + 223 2.2200 0. 0. + 224 2.2300 0. 0. + 225 2.2400 0. 0. + 226 2.2500 0. 0. + 227 2.2600 0. 0. + 228 2.2700 0. 0. + 229 2.2800 0. 0. + 230 2.2900 0. 0. + 231 2.3000 0. 0. + 232 2.3100 0. 0. + 233 2.3200 0. 0. + 234 2.3300 0. 0. + 235 2.3400 0. 0. + 236 2.3500 0. 0. + 237 2.3600 0. 0. + 238 2.3700 0. 0. + 239 2.3800 0. 0. + 240 2.3900 0. 0. + 241 2.4000 0. 0. + 242 2.4100 0. 0. + 243 2.4200 0. 0. + 244 2.4300 0. 0. + 245 2.4400 0. 0. + 246 2.4500 0. 0. + 247 2.4600 0. 0. + 248 2.4700 0. 0. + 249 2.4800 0. 0. + 250 2.4900 0. 0. + 251 2.5000 0. 0. + 252 2.5100 0. 0. + 253 2.5200 0. 0. + 254 2.5300 0. 0. + 255 2.5400 0. 0. + 256 2.5500 0. 0. + 257 2.5600 0. 0. + 258 2.5700 0. 0. + 259 2.5800 0. 0. + 260 2.5900 0. 0. + 261 2.6000 0. 0. + 262 2.6100 0. 0. + 263 2.6200 0. 0. + 264 2.6300 0. 0. + 265 2.6400 0. 0. + 266 2.6500 0. 0. + 267 2.6600 0. 0. + 268 2.6700 0. 0. + 269 2.6800 0. 0. + 270 2.6900 0. 0. + 271 2.7000 0. 0. + 272 2.7100 0. 0. + 273 2.7200 0. 0. + 274 2.7300 0. 0. + 275 2.7400 0. 0. + 276 2.7500 0. 0. + 277 2.7600 0. 0. + 278 2.7700 0. 0. + 279 2.7800 0. 0. + 280 2.7900 0. 0. + 281 2.8000 0. 0. + 282 2.8100 0. 0. + 283 2.8200 0. 0. + 284 2.8300 0. 0. + 285 2.8400 0. 0. + 286 2.8500 0. 0. + 287 2.8600 0. 0. + 288 2.8700 0. 0. + 289 2.8800 0. 0. + 290 2.8900 0. 0. + 291 2.9000 0. 0. + 292 2.9100 0. 0. + 293 2.9200 0. 0. + 294 2.9300 0. 0. + 295 2.9400 0. 0. + 296 2.9500 0. 0. + 297 2.9600 0. 0. + 298 2.9700 0. 0. + 299 2.9800 0. 0. + 300 2.9900 0. 0. + 301 3.0000 0. 0. + 302 3.0100 0. 0. + 303 3.0200 0. 0. + 304 3.0300 0. 0. + 305 3.0400 0. 0. + 306 3.0500 0. 0. + 307 3.0600 0. 0. + 308 3.0700 0. 0. + 309 3.0800 0. 0. + 310 3.0900 0. 0. + 311 3.1000 0. 0. + 312 3.1100 0. 0. + 313 3.1200 0. 0. + 314 3.1300 0. 0. + 315 3.1400 0. 0. + 316 3.1500 0. 0. + 317 3.1600 0. 0. + 318 3.1700 0. 0. + 319 3.1800 0. 0. + 320 3.1900 0. 0. + 321 3.2000 0. 0. + 322 3.2100 0. 0. + 323 3.2200 0. 0. + 324 3.2300 0. 0. + 325 3.2400 0. 0. + 326 3.2500 0. 0. + 327 3.2600 0. 0. + 328 3.2700 0. 0. + 329 3.2800 0. 0. + 330 3.2900 0. 0. + 331 3.3000 0. 0. + 332 3.3100 0. 0. + 333 3.3200 0. 0. + 334 3.3300 0. 0. + 335 3.3400 0. 0. + 336 3.3500 0. 0. + 337 3.3600 0. 0. + 338 3.3700 0. 0. + 339 3.3800 0. 0. + 340 3.3900 0. 0. + 341 3.4000 0. 0. + 342 3.4100 0. 0. + 343 3.4200 0. 0. + 344 3.4300 0. 0. + 345 3.4400 0. 0. + 346 3.4500 0. 0. + 347 3.4600 0. 0. + 348 3.4700 0. 0. + 349 3.4800 0. 0. + 350 3.4900 0. 0. + 351 3.5000 0. 0. + 352 3.5100 0. 0. + 353 3.5200 0. 0. + 354 3.5300 0. 0. + 355 3.5400 0. 0. + 356 3.5500 0. 0. + 357 3.5600 0. 0. + 358 3.5700 0. 0. + 359 3.5800 0. 0. + 360 3.5900 0. 0. + 361 3.6000 0. 0. + 362 3.6100 0. 0. + 363 3.6200 0. 0. + 364 3.6300 0. 0. + 365 3.6400 0. 0. + 366 3.6500 0. 0. + 367 3.6600 0. 0. + 368 3.6700 0. 0. + 369 3.6800 0. 0. + 370 3.6900 0. 0. + 371 3.7000 0. 0. + 372 3.7100 0. 0. + 373 3.7200 0. 0. + 374 3.7300 0. 0. + 375 3.7400 0. 0. + 376 3.7500 0. 0. + 377 3.7600 0. 0. + 378 3.7700 0. 0. + 379 3.7800 0. 0. + 380 3.7900 0. 0. + 381 3.8000 0. 0. + 382 3.8100 0. 0. + 383 3.8200 0. 0. + 384 3.8300 0. 0. + 385 3.8400 0. 0. + 386 3.8500 0. 0. + 387 3.8600 0. 0. + 388 3.8700 0. 0. + 389 3.8800 0. 0. + 390 3.8900 0. 0. + 391 3.9000 0. 0. + 392 3.9100 0. 0. + 393 3.9200 0. 0. + 394 3.9300 0. 0. + 395 3.9400 0. 0. + 396 3.9500 0. 0. + 397 3.9600 0. 0. + 398 3.9700 0. 0. + 399 3.9800 0. 0. + 400 3.9900 0. 0. + 401 4.0000 0. 0. + 402 4.0100 0. 0. + 403 4.0200 0. 0. + 404 4.0300 0. 0. + 405 4.0400 0. 0. + 406 4.0500 0. 0. + 407 4.0600 0. 0. + 408 4.0700 0. 0. + 409 4.0800 0. 0. + 410 4.0900 0. 0. + 411 4.1000 0. 0. + 412 4.1100 0. 0. + 413 4.1200 0. 0. + 414 4.1300 0. 0. + 415 4.1400 0. 0. + 416 4.1500 0. 0. + 417 4.1600 0. 0. + 418 4.1700 0. 0. + 419 4.1800 0. 0. + 420 4.1900 0. 0. + 421 4.2000 0. 0. + 422 4.2100 0. 0. + 423 4.2200 0. 0. + 424 4.2300 0. 0. + 425 4.2400 0. 0. + 426 4.2500 0. 0. + 427 4.2600 0. 0. + 428 4.2700 0. 0. + 429 4.2800 0. 0. + 430 4.2900 0. 0. + 431 4.3000 0. 0. + 432 4.3100 0. 0. + 433 4.3200 0. 0. + 434 4.3300 0. 0. + 435 4.3400 0. 0. + 436 4.3500 0. 0. + 437 4.3600 0. 0. + 438 4.3700 0. 0. + 439 4.3800 0. 0. + 440 4.3900 0. 0. + 441 4.4000 0. 0. + 442 4.4100 0. 0. + 443 4.4200 0. 0. + 444 4.4300 0. 0. + 445 4.4400 0. 0. + 446 4.4500 0. 0. + 447 4.4600 0. 0. + 448 4.4700 0. 0. + 449 4.4800 0. 0. + 450 4.4900 0. 0. + 451 4.5000 0. 0. + 452 4.5100 0. 0. + 453 4.5200 0. 0. + 454 4.5300 0. 0. + 455 4.5400 0. 0. + 456 4.5500 0. 0. + 457 4.5600 0. 0. + 458 4.5700 0. 0. + 459 4.5800 0. 0. + 460 4.5900 0. 0. + 461 4.6000 0. 0. + 462 4.6100 0. 0. + 463 4.6200 0. 0. + 464 4.6300 0. 0. + 465 4.6400 0. 0. + 466 4.6500 0. 0. + 467 4.6600 0. 0. + 468 4.6700 0. 0. + 469 4.6800 0. 0. + 470 4.6900 0. 0. + 471 4.7000 0. 0. + 472 4.7100 0. 0. + 473 4.7200 0. 0. + 474 4.7300 0. 0. + 475 4.7400 0. 0. + 476 4.7500 0. 0. + 477 4.7600 0. 0. + 478 4.7700 0. 0. + 479 4.7800 0. 0. + 480 4.7900 0. 0. + 481 4.8000 0. 0. + 482 4.8100 0. 0. + 483 4.8200 0. 0. + 484 4.8300 0. 0. + 485 4.8400 0. 0. + 486 4.8500 0. 0. + 487 4.8600 0. 0. + 488 4.8700 0. 0. + 489 4.8800 0. 0. + 490 4.8900 0. 0. + 491 4.9000 0. 0. + 492 4.9100 0. 0. + 493 4.9200 0. 0. + 494 4.9300 0. 0. + 495 4.9400 0. 0. + 496 4.9500 0. 0. + 497 4.9600 0. 0. + 498 4.9700 0. 0. + 499 4.9800 0. 0. + 500 4.9900 0. 0. + 501 5.0000 0. 0. + 502 5.0100 0. 0. + 503 5.0200 0. 0. + 504 5.0300 0. 0. + 505 5.0400 0. 0. + 506 5.0500 0. 0. + 507 5.0600 0. 0. + 508 5.0700 0. 0. + 509 5.0800 0. 0. + 510 5.0900 0. 0. + 511 5.1000 0. 0. + 512 5.1100 0. 0. + 513 5.1200 0. 0. + 514 5.1300 0. 0. + 515 5.1400 0. 0. + 516 5.1500 0. 0. + 517 5.1600 0. 0. + 518 5.1700 0. 0. + 519 5.1800 0. 0. + 520 5.1900 0. 0. + 521 5.2000 0. 0. + 522 5.2100 0. 0. + 523 5.2200 0. 0. + 524 5.2300 0. 0. + 525 5.2400 0. 0. + 526 5.2500 0. 0. + 527 5.2600 0. 0. + 528 5.2700 0. 0. + 529 5.2800 0. 0. + 530 5.2900 0. 0. + 531 5.3000 0. 0. + 532 5.3100 0. 0. + 533 5.3200 0. 0. + 534 5.3300 0. 0. + 535 5.3400 0. 0. + 536 5.3500 0. 0. + 537 5.3600 0. 0. + 538 5.3700 0. 0. + 539 5.3800 0. 0. + 540 5.3900 0. 0. + 541 5.4000 0. 0. + 542 5.4100 0. 0. + 543 5.4200 0. 0. + 544 5.4300 0. 0. + 545 5.4400 0. 0. + 546 5.4500 0. 0. + 547 5.4600 0. 0. + 548 5.4700 0. 0. + 549 5.4800 0. 0. + 550 5.4900 0. 0. + 551 5.5000 0. 0. + 552 5.5100 0. 0. + 553 5.5200 0. 0. + 554 5.5300 0. 0. + 555 5.5400 0. 0. + 556 5.5500 0. 0. + 557 5.5600 0. 0. + 558 5.5700 0. 0. + 559 5.5800 0. 0. + 560 5.5900 0. 0. + 561 5.6000 0. 0. + 562 5.6100 0. 0. + 563 5.6200 0. 0. + 564 5.6300 0. 0. + 565 5.6400 0. 0. + 566 5.6500 0. 0. + 567 5.6600 0. 0. + 568 5.6700 0. 0. + 569 5.6800 0. 0. + 570 5.6900 0. 0. + 571 5.7000 0. 0. + 572 5.7100 0. 0. + 573 5.7200 0. 0. + 574 5.7300 0. 0. + 575 5.7400 0. 0. + 576 5.7500 0. 0. + 577 5.7600 0. 0. + 578 5.7700 0. 0. + 579 5.7800 0. 0. + 580 5.7900 0. 0. + 581 5.8000 0. 0. + 582 5.8100 0. 0. + 583 5.8200 0. 0. + 584 5.8300 0. 0. + 585 5.8400 0. 0. + 586 5.8500 0. 0. + 587 5.8600 0. 0. + 588 5.8700 0. 0. + 589 5.8800 0. 0. + 590 5.8900 0. 0. + 591 5.9000 0. 0. + 592 5.9100 0. 0. + 593 5.9200 0. 0. + 594 5.9300 0. 0. + 595 5.9400 0. 0. + 596 5.9500 0. 0. + 597 5.9600 0. 0. + 598 5.9700 0. 0. + 599 5.9800 0. 0. + 600 5.9900 0. 0. + 4 + 1 0.0000000000000E+00 -2.7392696720782E+00 + 2 1.0000000000000E-02 -2.7392215082763E+00 + 3 2.0000000000000E-02 -2.7390768516102E+00 + 4 3.0000000000000E-02 -2.7388358333454E+00 + 5 4.0000000000000E-02 -2.7384985677445E+00 + 6 5.0000000000000E-02 -2.7380652140687E+00 + 7 6.0000000000000E-02 -2.7375359760041E+00 + 8 7.0000000000000E-02 -2.7369111008800E+00 + 9 8.0000000000000E-02 -2.7361908787147E+00 + 10 9.0000000000000E-02 -2.7353756411130E+00 + 11 1.0000000000000E-01 -2.7344657600146E+00 + 12 1.1000000000000E-01 -2.7334616463048E+00 + 13 1.2000000000000E-01 -2.7323637483000E+00 + 14 1.3000000000000E-01 -2.7311725501189E+00 + 15 1.4000000000000E-01 -2.7298885699537E+00 + 16 1.5000000000000E-01 -2.7285123582420E+00 + 17 1.6000000000000E-01 -2.7270444957643E+00 + 18 1.7000000000000E-01 -2.7254855916790E+00 + 19 1.8000000000000E-01 -2.7238362814954E+00 + 20 1.9000000000000E-01 -2.7220972250111E+00 + 21 2.0000000000000E-01 -2.7202691042068E+00 + 22 2.1000000000000E-01 -2.7183526211396E+00 + 23 2.2000000000000E-01 -2.7163484958079E+00 + 24 2.3000000000000E-01 -2.7142574640259E+00 + 25 2.4000000000000E-01 -2.7120802753135E+00 + 26 2.5000000000000E-01 -2.7098176907857E+00 + 27 2.6000000000000E-01 -2.7074704810876E+00 + 28 2.7000000000000E-01 -2.7050394243528E+00 + 29 2.8000000000000E-01 -2.7025253041926E+00 + 30 2.9000000000000E-01 -2.6999289077407E+00 + 31 3.0000000000000E-01 -2.6972510237380E+00 + 32 3.1000000000000E-01 -2.6944924406723E+00 + 33 3.2000000000000E-01 -2.6916539449686E+00 + 34 3.3000000000000E-01 -2.6887363192333E+00 + 35 3.4000000000000E-01 -2.6857403405683E+00 + 36 3.5000000000000E-01 -2.6826667789299E+00 + 37 3.6000000000000E-01 -2.6795163955609E+00 + 38 3.7000000000000E-01 -2.6762899414732E+00 + 39 3.8000000000000E-01 -2.6729881560004E+00 + 40 3.9000000000000E-01 -2.6696117654181E+00 + 41 4.0000000000000E-01 -2.6661614816019E+00 + 42 4.1000000000000E-01 -2.6626380007851E+00 + 43 4.2000000000000E-01 -2.6590420023580E+00 + 44 4.3000000000000E-01 -2.6553741477316E+00 + 45 4.4000000000000E-01 -2.6516350792775E+00 + 46 4.5000000000000E-01 -2.6478254193328E+00 + 47 4.6000000000000E-01 -2.6439457692683E+00 + 48 4.7000000000000E-01 -2.6399967086339E+00 + 49 4.8000000000000E-01 -2.6359787943761E+00 + 50 4.9000000000000E-01 -2.6318925601269E+00 + 51 5.0000000000000E-01 -2.6277385155786E+00 + 52 5.1000000000000E-01 -2.6235171459265E+00 + 53 5.2000000000000E-01 -2.6192289114155E+00 + 54 5.3000000000000E-01 -2.6148742469544E+00 + 55 5.4000000000000E-01 -2.6104535618319E+00 + 56 5.5000000000000E-01 -2.6059672395302E+00 + 57 5.6000000000000E-01 -2.6014156376233E+00 + 58 5.7000000000000E-01 -2.5967990877900E+00 + 59 5.8000000000000E-01 -2.5921178959213E+00 + 60 5.9000000000000E-01 -2.5873723423418E+00 + 61 6.0000000000000E-01 -2.5825626821384E+00 + 62 6.1000000000000E-01 -2.5776891455980E+00 + 63 6.2000000000000E-01 -2.5727519387619E+00 + 64 6.3000000000000E-01 -2.5677512440973E+00 + 65 6.4000000000000E-01 -2.5626872212827E+00 + 66 6.5000000000000E-01 -2.5575600081027E+00 + 67 6.6000000000000E-01 -2.5523697214700E+00 + 68 6.7000000000000E-01 -2.5471164585525E+00 + 69 6.8000000000000E-01 -2.5418002980204E+00 + 70 6.9000000000000E-01 -2.5364213013892E+00 + 71 7.0000000000000E-01 -2.5309795144799E+00 + 72 7.1000000000000E-01 -2.5254749689846E+00 + 73 7.2000000000000E-01 -2.5199076841129E+00 + 74 7.3000000000000E-01 -2.5142776683317E+00 + 75 7.4000000000000E-01 -2.5085849212046E+00 + 76 7.5000000000000E-01 -2.5028294352977E+00 + 77 7.6000000000000E-01 -2.4970111981380E+00 + 78 7.7000000000000E-01 -2.4911301942510E+00 + 79 7.8000000000000E-01 -2.4851864072580E+00 + 80 7.9000000000000E-01 -2.4791798219786E+00 + 81 8.0000000000000E-01 -2.4731104265866E+00 + 82 8.1000000000000E-01 -2.4669782147954E+00 + 83 8.2000000000000E-01 -2.4607831880195E+00 + 84 8.3000000000000E-01 -2.4545253575707E+00 + 85 8.4000000000000E-01 -2.4482047467971E+00 + 86 8.5000000000000E-01 -2.4418213932385E+00 + 87 8.6000000000000E-01 -2.4353753507197E+00 + 88 8.7000000000000E-01 -2.4288666914030E+00 + 89 8.8000000000000E-01 -2.4222955077720E+00 + 90 8.9000000000000E-01 -2.4156619145433E+00 + 91 9.0000000000000E-01 -2.4089660505312E+00 + 92 9.1000000000000E-01 -2.4022080803967E+00 + 93 9.2000000000000E-01 -2.3953881962075E+00 + 94 9.3000000000000E-01 -2.3885066191329E+00 + 95 9.4000000000000E-01 -2.3815636007013E+00 + 96 9.5000000000000E-01 -2.3745594241945E+00 + 97 9.6000000000000E-01 -2.3674944057656E+00 + 98 9.7000000000000E-01 -2.3603688954939E+00 + 99 9.8000000000000E-01 -2.3531832782298E+00 + 100 9.9000000000000E-01 -2.3459379743736E+00 + 101 1.0000000000000E+00 -2.3386334404307E+00 + 102 1.0100000000000E+00 -2.3312701694836E+00 + 103 1.0200000000000E+00 -2.3238486914660E+00 + 104 1.0300000000000E+00 -2.3163695733160E+00 + 105 1.0400000000000E+00 -2.3088334189652E+00 + 106 1.0500000000000E+00 -2.3012408692183E+00 + 107 1.0600000000000E+00 -2.2935926014450E+00 + 108 1.0700000000000E+00 -2.2858893291832E+00 + 109 1.0800000000000E+00 -2.2781318015886E+00 + 110 1.0900000000000E+00 -2.2703208027864E+00 + 111 1.1000000000000E+00 -2.2624571510801E+00 + 112 1.1100000000000E+00 -2.2545416981060E+00 + 113 1.1200000000000E+00 -2.2465753278420E+00 + 114 1.1300000000000E+00 -2.2385589555852E+00 + 115 1.1400000000000E+00 -2.2304935268293E+00 + 116 1.1500000000000E+00 -2.2223800160795E+00 + 117 1.1600000000000E+00 -2.2142194256645E+00 + 118 1.1700000000000E+00 -2.2060127844444E+00 + 119 1.1800000000000E+00 -2.1977611465812E+00 + 120 1.1900000000000E+00 -2.1894655902116E+00 + 121 1.2000000000000E+00 -2.1811272162064E+00 + 122 1.2100000000000E+00 -2.1727471468867E+00 + 123 1.2200000000000E+00 -2.1643265247828E+00 + 124 1.2300000000000E+00 -2.1558665114616E+00 + 125 1.2400000000000E+00 -2.1473682863420E+00 + 126 1.2500000000000E+00 -2.1388330456416E+00 + 127 1.2600000000000E+00 -2.1302620013227E+00 + 128 1.2700000000000E+00 -2.1216563801696E+00 + 129 1.2800000000000E+00 -2.1130174229145E+00 + 130 1.2900000000000E+00 -2.1043463834652E+00 + 131 1.3000000000000E+00 -2.0956445282327E+00 + 132 1.3100000000000E+00 -2.0869131355504E+00 + 133 1.3200000000000E+00 -2.0781534951886E+00 + 134 1.3300000000000E+00 -2.0693669079889E+00 + 135 1.3400000000000E+00 -2.0605546855949E+00 + 136 1.3500000000000E+00 -2.0517181502593E+00 + 137 1.3600000000000E+00 -2.0428586348117E+00 + 138 1.3700000000000E+00 -2.0339774826429E+00 + 139 1.3800000000000E+00 -2.0250760478601E+00 + 140 1.3900000000000E+00 -2.0161556954684E+00 + 141 1.4000000000000E+00 -2.0072178016613E+00 + 142 1.4100000000000E+00 -1.9982637541849E+00 + 143 1.4200000000000E+00 -1.9892949527564E+00 + 144 1.4300000000000E+00 -1.9803128095323E+00 + 145 1.4400000000000E+00 -1.9713187496517E+00 + 146 1.4500000000000E+00 -1.9623142117814E+00 + 147 1.4600000000000E+00 -1.9533006487064E+00 + 148 1.4700000000000E+00 -1.9442795279448E+00 + 149 1.4800000000000E+00 -1.9352523323372E+00 + 150 1.4900000000000E+00 -1.9262205606730E+00 + 151 1.5000000000000E+00 -1.9171857282677E+00 + 152 1.5100000000000E+00 -1.9081493675410E+00 + 153 1.5200000000000E+00 -1.8991130285386E+00 + 154 1.5300000000000E+00 -1.8900782794434E+00 + 155 1.5400000000000E+00 -1.8810467070023E+00 + 156 1.5500000000000E+00 -1.8720199169182E+00 + 157 1.5600000000000E+00 -1.8629995341791E+00 + 158 1.5700000000000E+00 -1.8539872032912E+00 + 159 1.5800000000000E+00 -1.8449845884704E+00 + 160 1.5900000000000E+00 -1.8359933737254E+00 + 161 1.6000000000000E+00 -1.8270152628724E+00 + 162 1.6100000000000E+00 -1.8180519794425E+00 + 163 1.6200000000000E+00 -1.8091052665206E+00 + 164 1.6300000000000E+00 -1.8001768864746E+00 + 165 1.6400000000000E+00 -1.7912686205786E+00 + 166 1.6500000000000E+00 -1.7823822685659E+00 + 167 1.6600000000000E+00 -1.7735196480544E+00 + 168 1.6700000000000E+00 -1.7646825938868E+00 + 169 1.6800000000000E+00 -1.7558729573566E+00 + 170 1.6900000000000E+00 -1.7470926053490E+00 + 171 1.7000000000000E+00 -1.7383434193649E+00 + 172 1.7100000000000E+00 -1.7296272944353E+00 + 173 1.7200000000000E+00 -1.7209461379579E+00 + 174 1.7300000000000E+00 -1.7123018684072E+00 + 175 1.7400000000000E+00 -1.7036964139401E+00 + 176 1.7500000000000E+00 -1.6951317109239E+00 + 177 1.7600000000000E+00 -1.6866097023351E+00 + 178 1.7700000000000E+00 -1.6781323360738E+00 + 179 1.7800000000000E+00 -1.6697015631729E+00 + 180 1.7900000000000E+00 -1.6613193359162E+00 + 181 1.8000000000000E+00 -1.6529876058918E+00 + 182 1.8100000000000E+00 -1.6447083218923E+00 + 183 1.8200000000000E+00 -1.6364834271738E+00 + 184 1.8300000000000E+00 -1.6283148603816E+00 + 185 1.8400000000000E+00 -1.6202045298086E+00 + 186 1.8500000000000E+00 -1.6121542447919E+00 + 187 1.8600000000000E+00 -1.6041656615430E+00 + 188 1.8700000000000E+00 -1.5962402808528E+00 + 189 1.8800000000000E+00 -1.5883794485976E+00 + 190 1.8900000000000E+00 -1.5805843494204E+00 + 191 1.9000000000000E+00 -1.5728560058728E+00 + 192 1.9100000000000E+00 -1.5651953391874E+00 + 193 1.9200000000000E+00 -1.5576031405110E+00 + 194 1.9300000000000E+00 -1.5500783944914E+00 + 195 1.9400000000000E+00 -1.5426169004064E+00 + 196 1.9500000000000E+00 -1.5352137799514E+00 + 197 1.9600000000000E+00 -1.5278672652558E+00 + 198 1.9700000000000E+00 -1.5205758106563E+00 + 199 1.9800000000000E+00 -1.5133380662266E+00 + 200 1.9900000000000E+00 -1.5061540435633E+00 + 201 2.0000000000000E+00 -1.4990236677885E+00 + 202 2.0100000000000E+00 -1.4919461982952E+00 + 203 2.0200000000000E+00 -1.4849213354008E+00 + 204 2.0300000000000E+00 -1.4779486183207E+00 + 205 2.0400000000000E+00 -1.4710275932847E+00 + 206 2.0500000000000E+00 -1.4641578020526E+00 + 207 2.0600000000000E+00 -1.4573387805689E+00 + 208 2.0700000000000E+00 -1.4505700646711E+00 + 209 2.0800000000000E+00 -1.4438511924657E+00 + 210 2.0900000000000E+00 -1.4371817067600E+00 + 211 2.1000000000000E+00 -1.4305611570724E+00 + 212 2.1100000000000E+00 -1.4239891012947E+00 + 213 2.1200000000000E+00 -1.4174651070373E+00 + 214 2.1300000000000E+00 -1.4109887526934E+00 + 215 2.1400000000000E+00 -1.4045596282553E+00 + 216 2.1500000000000E+00 -1.3981773359026E+00 + 217 2.1600000000000E+00 -1.3918414903981E+00 + 218 2.1700000000000E+00 -1.3855517193118E+00 + 219 2.1800000000000E+00 -1.3793076630944E+00 + 220 2.1900000000000E+00 -1.3731089750205E+00 + 221 2.2000000000000E+00 -1.3669553210221E+00 + 222 2.2100000000000E+00 -1.3608463794260E+00 + 223 2.2200000000000E+00 -1.3547818406103E+00 + 224 2.2300000000000E+00 -1.3487614065950E+00 + 225 2.2400000000000E+00 -1.3427847905756E+00 + 226 2.2500000000000E+00 -1.3368517164110E+00 + 227 2.2600000000000E+00 -1.3309619180764E+00 + 228 2.2700000000000E+00 -1.3251151390869E+00 + 229 2.2800000000000E+00 -1.3193111318998E+00 + 230 2.2900000000000E+00 -1.3135496573012E+00 + 231 2.3000000000000E+00 -1.3078304837842E+00 + 232 2.3100000000000E+00 -1.3021533869206E+00 + 233 2.3200000000000E+00 -1.2965181487319E+00 + 234 2.3300000000000E+00 -1.2909245570619E+00 + 235 2.3400000000000E+00 -1.2853724049561E+00 + 236 2.3500000000000E+00 -1.2798614900470E+00 + 237 2.3600000000000E+00 -1.2743916139510E+00 + 238 2.3700000000000E+00 -1.2689625816765E+00 + 239 2.3800000000000E+00 -1.2635742010459E+00 + 240 2.3900000000000E+00 -1.2582262821321E+00 + 241 2.4000000000000E+00 -1.2529186367120E+00 + 242 2.4100000000000E+00 -1.2476510777363E+00 + 243 2.4200000000000E+00 -1.2424234188178E+00 + 244 2.4300000000000E+00 -1.2372354737392E+00 + 245 2.4400000000000E+00 -1.2320870559789E+00 + 246 2.4500000000000E+00 -1.2269779782581E+00 + 247 2.4600000000000E+00 -1.2219080521082E+00 + 248 2.4700000000000E+00 -1.2168770874593E+00 + 249 2.4800000000000E+00 -1.2118848922500E+00 + 250 2.4900000000000E+00 -1.2069312720584E+00 + 251 2.5000000000000E+00 -1.2020160297568E+00 + 252 2.5100000000000E+00 -1.1971389651873E+00 + 253 2.5200000000000E+00 -1.1922998748602E+00 + 254 2.5300000000000E+00 -1.1874985516761E+00 + 255 2.5400000000000E+00 -1.1827347846701E+00 + 256 2.5500000000000E+00 -1.1780083587793E+00 + 257 2.5600000000000E+00 -1.1733190546339E+00 + 258 2.5700000000000E+00 -1.1686666483712E+00 + 259 2.5800000000000E+00 -1.1640509114734E+00 + 260 2.5900000000000E+00 -1.1594716106279E+00 + 261 2.6000000000000E+00 -1.1549285076122E+00 + 262 2.6100000000000E+00 -1.1504213592006E+00 + 263 2.6200000000000E+00 -1.1459499170948E+00 + 264 2.6300000000000E+00 -1.1415139278775E+00 + 265 2.6400000000000E+00 -1.1371131329881E+00 + 266 2.6500000000000E+00 -1.1327472687211E+00 + 267 2.6600000000000E+00 -1.1284160662466E+00 + 268 2.6700000000000E+00 -1.1241192516519E+00 + 269 2.6800000000000E+00 -1.1198565460052E+00 + 270 2.6900000000000E+00 -1.1156276654393E+00 + 271 2.7000000000000E+00 -1.1114323212554E+00 + 272 2.7100000000000E+00 -1.1072702200469E+00 + 273 2.7200000000000E+00 -1.1031410638414E+00 + 274 2.7300000000000E+00 -1.0990445502613E+00 + 275 2.7400000000000E+00 -1.0949803727018E+00 + 276 2.7500000000000E+00 -1.0909482205245E+00 + 277 2.7600000000000E+00 -1.0869477792676E+00 + 278 2.7700000000000E+00 -1.0829787308702E+00 + 279 2.7800000000000E+00 -1.0790407539110E+00 + 280 2.7900000000000E+00 -1.0751335238584E+00 + 281 2.8000000000000E+00 -1.0712567133333E+00 + 282 2.8100000000000E+00 -1.0674099923826E+00 + 283 2.8200000000000E+00 -1.0635930287616E+00 + 284 2.8300000000000E+00 -1.0598054882244E+00 + 285 2.8400000000000E+00 -1.0560470348224E+00 + 286 2.8500000000000E+00 -1.0523173312087E+00 + 287 2.8600000000000E+00 -1.0486160389468E+00 + 288 2.8700000000000E+00 -1.0449428188234E+00 + 289 2.8800000000000E+00 -1.0412973311637E+00 + 290 2.8900000000000E+00 -1.0376792361481E+00 + 291 2.9000000000000E+00 -1.0340881941293E+00 + 292 2.9100000000000E+00 -1.0305238659480E+00 + 293 2.9200000000000E+00 -1.0269859132470E+00 + 294 2.9300000000000E+00 -1.0234739987826E+00 + 295 2.9400000000000E+00 -1.0199877867311E+00 + 296 2.9500000000000E+00 -1.0165269429903E+00 + 297 2.9600000000000E+00 -1.0130911354756E+00 + 298 2.9700000000000E+00 -1.0096800344086E+00 + 299 2.9800000000000E+00 -1.0062933125969E+00 + 300 2.9900000000000E+00 -1.0029306457071E+00 + 301 3.0000000000000E+00 -9.9959171252634E-01 + 302 3.0100000000000E+00 -9.9627619521478E-01 + 303 3.0200000000000E+00 -9.9298377954643E-01 + 304 3.0300000000000E+00 -9.8971415513869E-01 + 305 3.0400000000000E+00 -9.8646701566985E-01 + 306 3.0500000000000E+00 -9.8324205908380E-01 + 307 3.0600000000000E+00 -9.8003898778169E-01 + 308 3.0700000000000E+00 -9.7685750880018E-01 + 309 3.0800000000000E+00 -9.7369733397583E-01 + 310 3.0900000000000E+00 -9.7055818009581E-01 + 311 3.1000000000000E+00 -9.6743976903398E-01 + 312 3.1100000000000E+00 -9.6434182787269E-01 + 313 3.1200000000000E+00 -9.6126408901037E-01 + 314 3.1300000000000E+00 -9.5820629025478E-01 + 315 3.1400000000000E+00 -9.5516817490141E-01 + 316 3.1500000000000E+00 -9.5214949179765E-01 + 317 3.1600000000000E+00 -9.4914999539334E-01 + 318 3.1700000000000E+00 -9.4616944577760E-01 + 319 3.1800000000000E+00 -9.4320760869717E-01 + 320 3.1900000000000E+00 -9.4026425556509E-01 + 321 3.2000000000000E+00 -9.3733916347478E-01 + 322 3.2100000000000E+00 -9.3443211517651E-01 + 323 3.2200000000000E+00 -9.3154289900027E-01 + 324 3.2300000000000E+00 -9.2867130883439E-01 + 325 3.2400000000000E+00 -9.2581714414478E-01 + 326 3.2500000000000E+00 -9.2298020988018E-01 + 327 3.2600000000000E+00 -9.2016031633082E-01 + 328 3.2700000000000E+00 -9.1735727907065E-01 + 329 3.2800000000000E+00 -9.1457091889968E-01 + 330 3.2900000000000E+00 -9.1180106172571E-01 + 331 3.3000000000000E+00 -9.0904753844164E-01 + 332 3.3100000000000E+00 -9.0631018481175E-01 + 333 3.3200000000000E+00 -9.0358884134703E-01 + 334 3.3300000000000E+00 -9.0088335317121E-01 + 335 3.3400000000000E+00 -8.9819356988200E-01 + 336 3.3500000000000E+00 -8.9551934540733E-01 + 337 3.3600000000000E+00 -8.9286053785672E-01 + 338 3.3700000000000E+00 -8.9021700936879E-01 + 339 3.3800000000000E+00 -8.8758862595533E-01 + 340 3.3900000000000E+00 -8.8497525734261E-01 + 341 3.4000000000000E+00 -8.8237677681034E-01 + 342 3.4100000000000E+00 -8.7979306102931E-01 + 343 3.4200000000000E+00 -8.7722398989801E-01 + 344 3.4300000000000E+00 -8.7466944637868E-01 + 345 3.4400000000000E+00 -8.7212931633355E-01 + 346 3.4500000000000E+00 -8.6960348836191E-01 + 347 3.4600000000000E+00 -8.6709185363832E-01 + 348 3.4700000000000E+00 -8.6459430575260E-01 + 349 3.4800000000000E+00 -8.6211074055181E-01 + 350 3.4900000000000E+00 -8.5964105598529E-01 + 351 3.5000000000000E+00 -8.5718515195256E-01 + 352 3.5100000000000E+00 -8.5474293015498E-01 + 353 3.5200000000000E+00 -8.5231429395122E-01 + 354 3.5300000000000E+00 -8.4989914821718E-01 + 355 3.5400000000000E+00 -8.4749739921054E-01 + 356 3.5500000000000E+00 -8.4510895444038E-01 + 357 3.5600000000000E+00 -8.4273372254212E-01 + 358 3.5700000000000E+00 -8.4037161315801E-01 + 359 3.5800000000000E+00 -8.3802253682354E-01 + 360 3.5900000000000E+00 -8.3568640485969E-01 + 361 3.6000000000000E+00 -8.3336312927172E-01 + 362 3.6100000000000E+00 -8.3105262265391E-01 + 363 3.6200000000000E+00 -8.2875479810132E-01 + 364 3.6300000000000E+00 -8.2646956912769E-01 + 365 3.6400000000000E+00 -8.2419684959032E-01 + 366 3.6500000000000E+00 -8.2193655362146E-01 + 367 3.6600000000000E+00 -8.1968859556651E-01 + 368 3.6700000000000E+00 -8.1745288992889E-01 + 369 3.6800000000000E+00 -8.1522935132148E-01 + 370 3.6900000000000E+00 -8.1301789442483E-01 + 371 3.7000000000000E+00 -8.1081843395154E-01 + 372 3.7100000000000E+00 -8.0863088461730E-01 + 373 3.7200000000000E+00 -8.0645516111781E-01 + 374 3.7300000000000E+00 -8.0429117811201E-01 + 375 3.7400000000000E+00 -8.0213885021080E-01 + 376 3.7500000000000E+00 -7.9999809197169E-01 + 377 3.7600000000000E+00 -7.9786881789860E-01 + 378 3.7700000000000E+00 -7.9575094244686E-01 + 379 3.7800000000000E+00 -7.9364438003298E-01 + 380 3.7900000000000E+00 -7.9154904504897E-01 + 381 3.8000000000000E+00 -7.8946485188102E-01 + 382 3.8100000000000E+00 -7.8739171493197E-01 + 383 3.8200000000000E+00 -7.8532954864754E-01 + 384 3.8300000000000E+00 -7.8327826754575E-01 + 385 3.8400000000000E+00 -7.8123778624929E-01 + 386 3.8500000000000E+00 -7.7920801952063E-01 + 387 3.8600000000000E+00 -7.7718888229928E-01 + 388 3.8700000000000E+00 -7.7518028974105E-01 + 389 3.8800000000000E+00 -7.7318215725890E-01 + 390 3.8900000000000E+00 -7.7119440056505E-01 + 391 3.9000000000000E+00 -7.6921693571407E-01 + 392 3.9100000000000E+00 -7.6724967914646E-01 + 393 3.9200000000000E+00 -7.6529254773266E-01 + 394 3.9300000000000E+00 -7.6334545881692E-01 + 395 3.9400000000000E+00 -7.6140833026093E-01 + 396 3.9500000000000E+00 -7.5948108048687E-01 + 397 3.9600000000000E+00 -7.5756362851946E-01 + 398 3.9700000000000E+00 -7.5565589402712E-01 + 399 3.9800000000000E+00 -7.5375779736145E-01 + 400 3.9900000000000E+00 -7.5186925959541E-01 + 401 4.0000000000000E+00 -7.4999020255949E-01 + 402 4.0100000000000E+00 -7.4812054887597E-01 + 403 4.0200000000000E+00 -7.4626022199115E-01 + 404 4.0300000000000E+00 -7.4440914620490E-01 + 405 4.0400000000000E+00 -7.4256724669826E-01 + 406 4.0500000000000E+00 -7.4073444955798E-01 + 407 4.0600000000000E+00 -7.3891068179876E-01 + 408 4.0700000000000E+00 -7.3709587138264E-01 + 409 4.0800000000000E+00 -7.3528994723541E-01 + 410 4.0900000000000E+00 -7.3349283926065E-01 + 411 4.1000000000000E+00 -7.3170447835033E-01 + 412 4.1100000000000E+00 -7.2992479639306E-01 + 413 4.1200000000000E+00 -7.2815372627921E-01 + 414 4.1300000000000E+00 -7.2639120190322E-01 + 415 4.1400000000000E+00 -7.2463715816354E-01 + 416 4.1500000000000E+00 -7.2289153095920E-01 + 417 4.1600000000000E+00 -7.2115425718404E-01 + 418 4.1700000000000E+00 -7.1942527471858E-01 + 419 4.1800000000000E+00 -7.1770452241953E-01 + 420 4.1900000000000E+00 -7.1599194010733E-01 + 421 4.2000000000000E+00 -7.1428746855019E-01 + 422 4.2100000000000E+00 -7.1259104944647E-01 + 423 4.2200000000000E+00 -7.1090262540564E-01 + 424 4.2300000000000E+00 -7.0922213992759E-01 + 425 4.2400000000000E+00 -7.0754953738037E-01 + 426 4.2500000000000E+00 -7.0588476297565E-01 + 427 4.2600000000000E+00 -7.0422776274322E-01 + 428 4.2700000000000E+00 -7.0257848350450E-01 + 429 4.2800000000000E+00 -7.0093687284496E-01 + 430 4.2900000000000E+00 -6.9930287908582E-01 + 431 4.3000000000000E+00 -6.9767645125496E-01 + 432 4.3100000000000E+00 -6.9605753905740E-01 + 433 4.3200000000000E+00 -6.9444609284538E-01 + 434 4.3300000000000E+00 -6.9284206358849E-01 + 435 4.3400000000000E+00 -6.9124540284342E-01 + 436 4.3500000000000E+00 -6.8965606272425E-01 + 437 4.3600000000000E+00 -6.8807399587271E-01 + 438 4.3700000000000E+00 -6.8649915542902E-01 + 439 4.3800000000000E+00 -6.8493149500333E-01 + 440 4.3900000000000E+00 -6.8337096864764E-01 + 441 4.4000000000000E+00 -6.8181753082872E-01 + 442 4.4100000000000E+00 -6.8027113640195E-01 + 443 4.4200000000000E+00 -6.7873174058593E-01 + 444 4.4300000000000E+00 -6.7719929893858E-01 + 445 4.4400000000000E+00 -6.7567376733412E-01 + 446 4.4500000000000E+00 -6.7415510194144E-01 + 447 4.4600000000000E+00 -6.7264325920395E-01 + 448 4.4700000000000E+00 -6.7113819582051E-01 + 449 4.4800000000000E+00 -6.6963986872814E-01 + 450 4.4900000000000E+00 -6.6814823508609E-01 + 451 4.5000000000000E+00 -6.6666325226126E-01 + 452 4.5100000000000E+00 -6.6518487781552E-01 + 453 4.5200000000000E+00 -6.6371306949426E-01 + 454 4.5300000000000E+00 -6.6224778521659E-01 + 455 4.5400000000000E+00 -6.6078898306729E-01 + 456 4.5500000000000E+00 -6.5933662128985E-01 + 457 4.5600000000000E+00 -6.5789065828148E-01 + 458 4.5700000000000E+00 -6.5645105258944E-01 + 459 4.5800000000000E+00 -6.5501776290853E-01 + 460 4.5900000000000E+00 -6.5359074808053E-01 + 461 4.6000000000000E+00 -6.5216996709450E-01 + 462 4.6100000000000E+00 -6.5075537908853E-01 + 463 4.6200000000000E+00 -6.4934694335288E-01 + 464 4.6300000000000E+00 -6.4794461933400E-01 + 465 4.6400000000000E+00 -6.4654836663979E-01 + 466 4.6500000000000E+00 -6.4515814504589E-01 + 467 4.6600000000000E+00 -6.4377391450273E-01 + 468 4.6700000000000E+00 -6.4239563514361E-01 + 469 4.6800000000000E+00 -6.4102326729343E-01 + 470 4.6900000000000E+00 -6.3965677147801E-01 + 471 4.7000000000000E+00 -6.3829610843415E-01 + 472 4.7100000000000E+00 -6.3694123912003E-01 + 473 4.7200000000000E+00 -6.3559212472604E-01 + 474 4.7300000000000E+00 -6.3424872668589E-01 + 475 4.7400000000000E+00 -6.3291100668792E-01 + 476 4.7500000000000E+00 -6.3157892668660E-01 + 477 4.7600000000000E+00 -6.3025244891382E-01 + 478 4.7700000000000E+00 -6.2893153589043E-01 + 479 4.7800000000000E+00 -6.2761615043734E-01 + 480 4.7900000000000E+00 -6.2630625568650E-01 + 481 4.8000000000000E+00 -6.2500181509166E-01 + 482 4.8100000000000E+00 -6.2370279243859E-01 + 483 4.8200000000000E+00 -6.2240915185482E-01 + 484 4.8300000000000E+00 -6.2112085781907E-01 + 485 4.8400000000000E+00 -6.1983787516985E-01 + 486 4.8500000000000E+00 -6.1856016911342E-01 + 487 4.8600000000000E+00 -6.1728770523141E-01 + 488 4.8700000000000E+00 -6.1602044948715E-01 + 489 4.8800000000000E+00 -6.1475836823152E-01 + 490 4.8900000000000E+00 -6.1350142820814E-01 + 491 4.9000000000000E+00 -6.1224959655726E-01 + 492 4.9100000000000E+00 -6.1100284081904E-01 + 493 4.9200000000000E+00 -6.0976112893613E-01 + 494 4.9300000000000E+00 -6.0852442925484E-01 + 495 4.9400000000000E+00 -6.0729271052573E-01 + 496 4.9500000000000E+00 -6.0606594190339E-01 + 497 4.9600000000000E+00 -6.0484409294492E-01 + 498 4.9700000000000E+00 -6.0362713360775E-01 + 499 4.9800000000000E+00 -6.0241503424667E-01 + 500 4.9900000000000E+00 -6.0120776560965E-01 + 501 5.0000000000000E+00 -6.0000529883309E-01 + 502 5.0100000000000E+00 -5.9880760543625E-01 + 503 5.0200000000000E+00 -5.9761465731463E-01 + 504 5.0300000000000E+00 -5.9642642673287E-01 + 505 5.0400000000000E+00 -5.9524288631693E-01 + 506 5.0500000000000E+00 -5.9406400904534E-01 + 507 5.0600000000000E+00 -5.9288976824010E-01 + 508 5.0700000000000E+00 -5.9172013755699E-01 + 509 5.0800000000000E+00 -5.9055509097514E-01 + 510 5.0900000000000E+00 -5.8939460278640E-01 + 511 5.1000000000000E+00 -5.8823864758417E-01 + 512 5.1100000000000E+00 -5.8708720025193E-01 + 513 5.1200000000000E+00 -5.8594023595138E-01 + 514 5.1300000000000E+00 -5.8479773011052E-01 + 515 5.1400000000000E+00 -5.8365965841143E-01 + 516 5.1500000000000E+00 -5.8252599677797E-01 + 517 5.1600000000000E+00 -5.8139672136343E-01 + 518 5.1700000000000E+00 -5.8027180853819E-01 + 519 5.1800000000000E+00 -5.7915123487751E-01 + 520 5.1900000000000E+00 -5.7803497714924E-01 + 521 5.2000000000000E+00 -5.7692301230198E-01 + 522 5.2100000000000E+00 -5.7581531745331E-01 + 523 5.2200000000000E+00 -5.7471186987819E-01 + 524 5.2300000000000E+00 -5.7361264699798E-01 + 525 5.2400000000000E+00 -5.7251762636965E-01 + 526 5.2500000000000E+00 -5.7142678567527E-01 + 527 5.2600000000000E+00 -5.7034010271228E-01 + 528 5.2700000000000E+00 -5.6925755538413E-01 + 529 5.2800000000000E+00 -5.6817912169119E-01 + 530 5.2900000000000E+00 -5.6710477972264E-01 + 531 5.3000000000000E+00 -5.6603450769755E-01 + 532 5.3100000000000E+00 -5.6496828381550E-01 + 533 5.3200000000000E+00 -5.6390608629628E-01 + 534 5.3300000000000E+00 -5.6284789300507E-01 + 535 5.3400000000000E+00 -5.6179368248202E-01 + 536 5.3500000000000E+00 -5.6074343505167E-01 + 537 5.3600000000000E+00 -5.5969712944247E-01 + 538 5.3700000000000E+00 -5.5865474321284E-01 + 539 5.3800000000000E+00 -5.5761625301557E-01 + 540 5.3900000000000E+00 -5.5658163468224E-01 + 541 5.4000000000000E+00 -5.5555089392050E-01 + 542 5.4100000000000E+00 -5.5452395943853E-01 + 543 5.4200000000000E+00 -5.5350080313175E-01 + 544 5.4300000000000E+00 -5.5248134013012E-01 + 545 5.4400000000000E+00 -5.5146573921212E-01 + 546 5.4500000000000E+00 -5.5045418308968E-01 + 547 5.4600000000000E+00 -5.4944687023909E-01 + 548 5.4700000000000E+00 -5.4844370752474E-01 + 549 5.4800000000000E+00 -5.4744425961923E-01 + 550 5.4900000000000E+00 -5.4644815372931E-01 + 551 5.5000000000000E+00 -5.4545503046859E-01 + 552 5.5100000000000E+00 -5.4446513801899E-01 + 553 5.5200000000000E+00 -5.4347861835718E-01 + 554 5.5300000000000E+00 -5.4249576056366E-01 + 555 5.5400000000000E+00 -5.4151649835681E-01 + 556 5.5500000000000E+00 -5.4054080508591E-01 + 557 5.5600000000000E+00 -5.3956861805896E-01 + 558 5.5700000000000E+00 -5.3859991077764E-01 + 559 5.5800000000000E+00 -5.3763467829585E-01 + 560 5.5900000000000E+00 -5.3667289962066E-01 + 561 5.6000000000000E+00 -5.3571455509590E-01 + 562 5.6100000000000E+00 -5.3475962530155E-01 + 563 5.6200000000000E+00 -5.3380809255937E-01 + 564 5.6300000000000E+00 -5.3285994139474E-01 + 565 5.6400000000000E+00 -5.3191515276373E-01 + 566 5.6500000000000E+00 -5.3097370863533E-01 + 567 5.6600000000000E+00 -5.3003559116270E-01 + 568 5.6700000000000E+00 -5.2910078271200E-01 + 569 5.6800000000000E+00 -5.2816926585904E-01 + 570 5.6900000000000E+00 -5.2724102324858E-01 + 571 5.7000000000000E+00 -5.2631603764719E-01 + 572 5.7100000000000E+00 -5.2539429194215E-01 + 573 5.7200000000000E+00 -5.2447576914044E-01 + 574 5.7300000000000E+00 -5.2356045236767E-01 + 575 5.7400000000000E+00 -5.2264832486706E-01 + 576 5.7500000000000E+00 -5.2173936999839E-01 + 577 5.7600000000000E+00 -5.2083357123701E-01 + 578 5.7700000000000E+00 -5.1993091217284E-01 + 579 5.7800000000000E+00 -5.1903137650938E-01 + 580 5.7900000000000E+00 -5.1813494806270E-01 + 581 5.8000000000000E+00 -5.1724161076053E-01 + 582 5.8100000000000E+00 -5.1635134864122E-01 + 583 5.8200000000000E+00 -5.1546414585287E-01 + 584 5.8300000000000E+00 -5.1457998665233E-01 + 585 5.8400000000000E+00 -5.1369885540430E-01 + 586 5.8500000000000E+00 -5.1282073658037E-01 + 587 5.8600000000000E+00 -5.1194561475815E-01 + 588 5.8700000000000E+00 -5.1107347462036E-01 + 589 5.8800000000000E+00 -5.1020430095392E-01 + 590 5.8900000000000E+00 -5.0933807864908E-01 + 591 5.9000000000000E+00 -5.0847479269853E-01 + 592 5.9100000000000E+00 -5.0761442819654E-01 + 593 5.9200000000000E+00 -5.0675697033810E-01 + 594 5.9300000000000E+00 -5.0590240441809E-01 + 595 5.9400000000000E+00 -5.0505071583041E-01 + 596 5.9500000000000E+00 -5.0420189006715E-01 + 597 5.9600000000000E+00 -5.0335591271779E-01 + 598 5.9700000000000E+00 -5.0251276946837E-01 + 599 5.9800000000000E+00 -5.0167244610069E-01 + 600 5.9900000000000E+00 -5.0083492849148E-01 + 1 0.0000000000000E+00 1.7279395960699E+00 -2.8544944186137E-12 -3.2818961903209E+00 4.8721007228636E-09 1.7511699882688E+01 + 2 1.0000000000000E-02 1.7277755085569E+00 -3.2816043408479E-02 -3.2810206661771E+00 1.7509264726253E-01 1.7504391709746E+01 + 3 2.0000000000000E-02 1.7272833335637E+00 -6.5614578770270E-02 -3.2783948246224E+00 3.5003912808222E-01 1.7482470752039E+01 + 4 3.0000000000000E-02 1.7264633336563E+00 -9.8378112654101E-02 -3.2740208575596E+00 5.2469343636479E-01 1.7445962547257E+01 + 5 4.0000000000000E-02 1.7253159462011E+00 -1.3108918084313E-01 -3.2679024154750E+00 6.9890988671178E-01 1.7394907182277E+01 + 6 5.0000000000000E-02 1.7238417829997E+00 -1.6373036290264E-01 -3.2600446034375E+00 8.7254327476546E-01 1.7329360778298E+01 + 7 6.0000000000000E-02 1.7220416297787E+00 -1.9628429669857E-01 -3.2504539754862E+00 1.0454490375499E+00 1.7249395490412E+01 + 8 7.0000000000000E-02 1.7199164455342E+00 -2.2873369285270E-01 -3.2391385274152E+00 1.2174834138074E+00 1.7155099507047E+01 + 9 8.0000000000000E-02 1.7174673617326E+00 -2.6106134911744E-01 -3.2261076879614E+00 1.3885035994561E+00 1.7046578534734E+01 + 10 9.0000000000000E-02 1.7146956813672E+00 -2.9325016465516E-01 -3.2113723085159E+00 1.5583679000355E+00 1.6923941467602E+01 + 11 1.0000000000000E-01 1.7116028778738E+00 -3.2528315420610E-01 -3.1949446511539E+00 1.7269358913963E+00 1.6787337233507E+01 + 12 1.1000000000000E-01 1.7081905939044E+00 -3.5714346212935E-01 -3.1768383752049E+00 1.8940685761918E+00 1.6636908220664E+01 + 13 1.2000000000000E-01 1.7044606399612E+00 -3.8881437630184E-01 -3.1570685222802E+00 2.0596285218338E+00 1.6472818769762E+01 + 14 1.3000000000000E-01 1.7004149928927E+00 -4.2027934185997E-01 -3.1356514997952E+00 2.2234800218683E+00 1.6295250445783E+01 + 15 1.4000000000000E-01 1.6960557942533E+00 -4.5152197476912E-01 -3.1126050630123E+00 2.3854892383693E+00 1.6104396271646E+01 + 16 1.5000000000000E-01 1.6913853485275E+00 -4.8252607520624E-01 -3.0879482956304E+00 2.5455243462616E+00 1.5900464125300E+01 + 17 1.6000000000000E-01 1.6864061212222E+00 -5.1327564074121E-01 -3.0617015889424E+00 2.7034556748487E+00 1.5683678271318E+01 + 18 1.7000000000000E-01 1.6811207368274E+00 -5.4375487930266E-01 -3.0338866195867E+00 2.8591558485407E+00 1.5454273855205E+01 + 19 1.8000000000000E-01 1.6755319766489E+00 -5.7394822191450E-01 -3.0045263259302E+00 3.0124999201775E+00 1.5212500663901E+01 + 20 1.9000000000000E-01 1.6696427765145E+00 -6.0384033518952E-01 -2.9736448831054E+00 3.1633655051998E+00 1.4958621318761E+01 + 21 2.0000000000000E-01 1.6634562243569E+00 -6.3341613356669E-01 -2.9412676767408E+00 3.3116329103103E+00 1.4692911643111E+01 + 22 2.1000000000000E-01 1.6569755576755E+00 -6.6266079127954E-01 -2.9074212754135E+00 3.4571852595225E+00 1.4415659163687E+01 + 23 2.2000000000000E-01 1.6502041608793E+00 -6.9155975404264E-01 -2.8721334018672E+00 3.5999086157797E+00 1.4127163916154E+01 + 24 2.3000000000000E-01 1.6431455625152E+00 -7.2009875044444E-01 -2.8354329030273E+00 3.7396920990542E+00 1.3827737408366E+01 + 25 2.4000000000000E-01 1.6358034323836E+00 -7.4826380303420E-01 -2.7973497188556E+00 3.8764280007586E+00 1.3517702277403E+01 + 26 2.5000000000000E-01 1.6281815785446E+00 -7.7604123909205E-01 -2.7579148500858E+00 4.0100118931118E+00 1.3197391992817E+01 + 27 2.6000000000000E-01 1.6202839442182E+00 -8.0341770107078E-01 -2.7171603248804E+00 4.1403427353750E+00 1.2867150372172E+01 + 28 2.7000000000000E-01 1.6121146045816E+00 -8.3038015669916E-01 -2.6751191644536E+00 4.2673229744841E+00 1.2527331138024E+01 + 29 2.8000000000000E-01 1.6036777634678E+00 -8.5691590873639E-01 -2.6318253477047E+00 4.3908586420356E+00 1.2178297364083E+01 + 30 2.9000000000000E-01 1.5949777499675E+00 -8.8301260436818E-01 -2.5873137749091E+00 4.5108594462284E+00 1.1820421195941E+01 + 31 3.0000000000000E-01 1.5860190149399E+00 -9.0865824423522E-01 -2.5416202305121E+00 4.6272388589839E+00 1.1454083180239E+01 + 32 3.1000000000000E-01 1.5768061274340E+00 -9.3384119108526E-01 -2.4947813450764E+00 4.7399141983450E+00 1.1079671910534E+01 + 33 3.2000000000000E-01 1.5673437710265E+00 -9.5855017804073E-01 -2.4468345564295E+00 4.8488067056616E+00 1.0697583388456E+01 + 34 3.3000000000000E-01 1.5576367400778E+00 -9.8277431647396E-01 -2.3978180700645E+00 4.9538416180730E+00 1.0308220652945E+01 + 35 3.4000000000000E-01 1.5476899359121E+00 -1.0065031034829E+00 -2.3477708188424E+00 5.0549482356550E+00 9.9119931742047E+00 + 36 3.5000000000000E-01 1.5375083629243E+00 -1.0297264289606E+00 -2.2967324220495E+00 5.1520599832132E+00 9.5093163632242E+00 + 37 3.6000000000000E-01 1.5270971246186E+00 -1.0524345822522E+00 -2.2447431438611E+00 5.2451144670147E+00 9.1006109783399E+00 + 38 3.7000000000000E-01 1.5164614195822E+00 -1.0746182583942E+00 -2.1918438512667E+00 5.3340535261730E+00 8.6863027433706E+00 + 39 3.8000000000000E-01 1.5056065373991E+00 -1.0962685639295E+00 -2.1380759715071E+00 5.4188232784870E+00 8.2668216161016E+00 + 40 3.9000000000000E-01 1.4945378545077E+00 -1.1173770222961E+00 -2.0834814490801E+00 5.4993741610460E+00 7.8426013670494E+00 + 41 4.0000000000000E-01 1.4832608300068E+00 -1.1379355787824E+00 -2.0281027023681E+00 5.5756609652080E+00 7.4140790115376E+00 + 42 4.1000000000000E-01 1.4717810014139E+00 -1.1579366050482E+00 -1.9719825799427E+00 5.6476428662860E+00 6.9816942233095E+00 + 43 4.2000000000000E-01 1.4601039803811E+00 -1.1773729032069E+00 -1.9151643166005E+00 5.7152834474953E+00 6.5458888249862E+00 + 44 4.3000000000000E-01 1.4482354483714E+00 -1.1962377094669E+00 -1.8576914891863E+00 5.7785507186540E+00 6.1071062157007E+00 + 45 4.4000000000000E-01 1.4361811523020E+00 -1.2145246973307E+00 -1.7996079722571E+00 5.8374171291549E+00 5.6657908228483E+00 + 46 4.5000000000000E-01 1.4239469001567E+00 -1.2322279803499E+00 -1.7409578936446E+00 5.8918595755597E+00 5.2223875580362E+00 + 47 4.6000000000000E-01 1.4115385565741E+00 -1.2493421144351E+00 -1.6817855899675E+00 5.9418594036977E+00 4.7773412707912E+00 + 48 4.7000000000000E-01 1.3989620384136E+00 -1.2658620997221E+00 -1.6221355621524E+00 5.9874024052428E+00 4.3310962046385E+00 + 49 4.8000000000000E-01 1.3862233103060E+00 -1.2817833819920E+00 -1.5620524310140E+00 6.0284788088792E+00 3.8840954223128E+00 + 50 4.9000000000000E-01 1.3733283801921E+00 -1.2971018536492E+00 -1.5015808929521E+00 6.0650832661451E+00 3.4367803236764E+00 + 51 5.0000000000000E-01 1.3602832948529E+00 -1.3118138542556E+00 -1.4407656758161E+00 6.0972148318380E+00 2.9895900831753E+00 + 52 5.1000000000000E-01 1.3470941354375E+00 -1.3259161706261E+00 -1.3796514949930E+00 6.1248769391393E+00 2.5429611242470E+00 + 53 5.2000000000000E-01 1.3337670129917E+00 -1.3394060364851E+00 -1.3182830097690E+00 6.1480773694992E+00 2.0973265938049E+00 + 54 5.3000000000000E-01 1.3203080639927E+00 -1.3522811316889E+00 -1.2567047800190E+00 6.1668282174819E+00 1.6531158654887E+00 + 55 5.4000000000000E-01 1.3067234458934E+00 -1.3645395810161E+00 -1.1949612232730E+00 6.1811458502961E+00 1.2107540221068E+00 + 56 5.5000000000000E-01 1.2930193326808E+00 -1.3761799525318E+00 -1.1330965722126E+00 6.1910508624784E+00 7.7066136574198E-01 + 57 5.6000000000000E-01 1.2792019104533E+00 -1.3872012555285E+00 -1.0711548326448E+00 6.1965680256637E+00 3.3325292936187E-01 + 58 5.7000000000000E-01 1.2652773730202E+00 -1.3976029380489E+00 -1.0091797420022E+00 6.1977262334246E+00 -1.0106200833082E-01 + 59 5.8000000000000E-01 1.2512519175289E+00 -1.4073848839976E+00 -9.4721472841945E-01 6.1945584414940E+00 -5.3188037528942E-01 + 60 5.9000000000000E-01 1.2371317401216E+00 -1.4165474098458E+00 -8.8530287042991E-01 6.1871016032682E+00 -9.5880577093825E-01 + 61 6.0000000000000E-01 1.2229230316284E+00 -1.4250912609367E+00 -8.2348685732928E-01 6.1753966009860E+00 -1.3814489224585E+00 + 62 6.1000000000000E-01 1.2086319732984E+00 -1.4330176073976E+00 -7.6180895025108E-01 6.1594881723278E+00 -1.7994280812987E+00 + 63 6.2000000000000E-01 1.1942647325739E+00 -1.4403280396671E+00 -7.0031094399615E-01 6.1394248328618E+00 -2.2123694705289E+00 + 64 6.3000000000000E-01 1.1798274589116E+00 -1.4470245636440E+00 -6.3903412965832E-01 6.1152587944368E+00 -2.6199076885853E+00 + 65 6.4000000000000E-01 1.1653262796532E+00 -1.4531095954668E+00 -5.7801925808727E-01 6.0870458794464E+00 -3.0216860898588E+00 + 66 6.5000000000000E-01 1.1507672959511E+00 -1.4585859559326E+00 -5.1730650422703E-01 6.0548454314145E+00 -3.4173571651555E+00 + 67 6.6000000000000E-01 1.1361565787509E+00 -1.4634568645630E+00 -4.5693543236810E-01 6.0187202216805E+00 -3.8065829076372E+00 + 68 6.7000000000000E-01 1.1215001648356E+00 -1.4677259333281E+00 -3.9694496234965E-01 5.9787363527831E+00 -4.1890351445171E+00 + 69 6.8000000000000E-01 1.1068040529333E+00 -1.4713971600368E+00 -3.3737333674552E-01 5.9349631582571E+00 -4.5643958926217E+00 + 70 6.9000000000000E-01 1.0920741998939E+00 -1.4744749214049E+00 -2.7825808906830E-01 5.8874730992986E+00 -4.9323576736961E+00 + 71 7.0000000000000E-01 1.0773165169356E+00 -1.4769639658092E+00 -2.1963601302277E-01 5.8363416583828E+00 -5.2926237660310E+00 + 72 7.1000000000000E-01 1.0625368659656E+00 -1.4788694057403E+00 -1.6154313283743E-01 5.7816472298363E+00 -5.6449085232896E+00 + 73 7.2000000000000E-01 1.0477410559785E+00 -1.4801967099645E+00 -1.0401467470301E-01 5.7234710078456E+00 -5.9889376790462E+00 + 74 7.3000000000000E-01 1.0329348395333E+00 -1.4809516954049E+00 -4.7085039345803E-02 5.6618968718977E+00 -6.3244485094091E+00 + 75 7.4000000000000E-01 1.0181239093141E+00 -1.4811405187547E+00 9.2122242422278E-03 5.5970112696987E+00 -6.6511901195538E+00 + 76 7.5000000000000E-01 1.0033138947750E+00 -1.4807696678333E+00 6.4844443891162E-02 5.5289030979441E+00 -6.9689236321907E+00 + 77 7.6000000000000E-01 9.8851035887298E-01 -1.4798459526975E+00 1.1977984813874E-01 5.4576635810775E+00 -7.2774223802209E+00 + 78 7.7000000000000E-01 9.7371879489156E-01 -1.4783764965205E+00 1.7398758889481E-01 5.3833861482684E+00 -7.5764721407313E+00 + 79 7.8000000000000E-01 9.5894462335558E-01 -1.4763687262495E+00 2.2743776286438E-01 5.3061663086042E+00 -7.8658712082941E+00 + 80 7.9000000000000E-01 9.4419318904126E-01 -1.4738303630563E+00 2.8010143171668E-01 5.2261015247688E+00 -8.1454305398395E+00 + 81 8.0000000000000E-01 9.2946975808253E-01 -1.4707694125917E+00 3.3195064098631E-01 5.1432910856033E+00 -8.4149739757050E+00 + 82 8.1000000000000E-01 9.1477951517570E-01 -1.4671941550582E+00 3.8295843768987E-01 5.0578359771631E+00 -8.6743382313085E+00 + 83 8.2000000000000E-01 9.0012756088432E-01 -1.4631131351118E+00 4.3309888665423E-01 4.9698387538315E+00 -8.9233730568343E+00 + 84 8.3000000000000E-01 8.8551890904575E-01 -1.4585351516083E+00 4.8234708554104E-01 4.8794034065229E+00 -9.1619412132101E+00 + 85 8.4000000000000E-01 8.7095848428107E-01 -1.4534692472049E+00 5.3067917856884E-01 4.7866352337446E+00 -9.3899186074867E+00 + 86 8.5000000000000E-01 8.5645111960962E-01 -1.4479246978315E+00 5.7807236892071E-01 4.6916407075889E+00 -9.6071943195423E+00 + 87 8.6000000000000E-01 8.4200155416937E-01 -1.4419110020446E+00 6.2450492983877E-01 4.5945273459587E+00 -9.8136707386755E+00 + 88 8.7000000000000E-01 8.2761443104434E-01 -1.4354378702769E+00 6.6995621439617E-01 4.4954035774760E+00 -1.0009262901382E+01 + 89 8.8000000000000E-01 8.1329429520000E-01 -1.4285152139951E+00 7.1440666397205E-01 4.3943786107946E+00 -1.0193899142129E+01 + 90 8.9000000000000E-01 7.9904559152745E-01 -1.4211531347803E+00 7.5783781539448E-01 4.2915622981341E+00 -1.0367522834581E+01 + 91 9.0000000000000E-01 7.8487266299715E-01 -1.4133619133432E+00 8.0023230676437E-01 4.1870650464358E+00 -1.0530087566461E+01 + 92 9.1000000000000E-01 7.7077974892275E-01 -1.4051519984884E+00 8.4157388206348E-01 4.0809976072299E+00 -1.0681548881640E+01 + 93 9.2000000000000E-01 7.5677098333560E-01 -1.3965339960368E+00 8.8184739464459E-01 3.9734709029555E+00 -1.0821926828825E+01 + 94 9.3000000000000E-01 7.4285039346990E-01 -1.3875186577210E+00 9.2103880763720E-01 3.8645963250505E+00 -1.0951152913728E+01 + 95 9.4000000000000E-01 7.2902189835932E-01 -1.3781168700829E+00 9.5913519772468E-01 3.7544848299174E+00 -1.1069286307147E+01 + 96 9.5000000000000E-01 7.1528930754442E-01 -1.3683396433438E+00 9.9612475156787E-01 3.6432475495151E+00 -1.1176322110320E+01 + 97 9.6000000000000E-01 7.0165631989138E-01 -1.3581981003080E+00 1.0319967654119E+00 3.5309952686164E+00 -1.1272293267489E+01 + 98 9.7000000000000E-01 6.8812652252161E-01 -1.3477034652830E+00 1.0667416417776E+00 3.4178384220881E+00 -1.1357243505118E+01 + 99 9.8000000000000E-01 6.7470338985195E-01 -1.3368670530374E+00 1.1003508851838E+00 3.3038869543487E+00 -1.1431227537555E+01 + 100 9.9000000000000E-01 6.6139028274509E-01 -1.3257002578068E+00 1.1328170966729E+00 3.1892502052820E+00 -1.1494311763554E+01 + 101 1.0000000000000E+00 6.4819044776961E-01 -1.3142145423609E+00 1.1641339671719E+00 3.0740367928508E+00 -1.1546574204920E+01 + 102 1.0100000000000E+00 6.3510701656899E-01 -1.3024214271426E+00 1.1942962696929E+00 2.9583544977009E+00 -1.1588104089860E+01 + 103 1.0200000000000E+00 6.2214300533889E-01 -1.2903324794911E+00 1.2232998504103E+00 2.8423101526091E+00 -1.1619001844513E+01 + 104 1.0300000000000E+00 6.0930131441162E-01 -1.2779593029596E+00 1.2511416186225E+00 2.7260095319525E+00 -1.1639378615051E+01 + 105 1.0400000000000E+00 5.9658472794701E-01 -1.2653135267382E+00 1.2778195356378E+00 2.6095572455443E+00 -1.1649356149699E+01 + 106 1.0500000000000E+00 5.8399591372846E-01 -1.2524067951944E+00 1.3033326026028E+00 2.4930566342153E+00 -1.1649066404820E+01 + 107 1.0600000000000E+00 5.7153742306290E-01 -1.2392507575395E+00 1.3276808473051E+00 2.3766096685538E+00 -1.1638651471065E+01 + 108 1.0700000000000E+00 5.5921169078346E-01 -1.2258570576330E+00 1.3508653099777E+00 2.2603168544346E+00 -1.1618263283659E+01 + 109 1.0800000000000E+00 5.4702103535342E-01 -1.2122373239308E+00 1.3728880281398E+00 2.1442771165580E+00 -1.1588060844411E+01 + 110 1.0900000000000E+00 5.3496765906973E-01 -1.1984031595967E+00 1.3937520205356E+00 2.0285877672565E+00 -1.1548219893297E+01 + 111 1.1000000000000E+00 5.2305364836484E-01 -1.1843661327693E+00 1.4134612698670E+00 1.9133442963182E+00 -1.1498909010785E+01 + 112 1.1100000000000E+00 5.1128097420478E-01 -1.1701377670143E+00 1.4320207055856E+00 1.7986404802786E+00 -1.1440327876889E+01 + 113 1.1200000000000E+00 4.9965149258191E-01 -1.1557295319490E+00 1.4494361842212E+00 1.6845680321300E+00 -1.1372661958010E+01 + 114 1.1300000000000E+00 4.8816694510050E-01 -1.1411528340692E+00 1.4657144706643E+00 1.5712168385768E+00 -1.1296116805013E+01 + 115 1.1400000000000E+00 4.7682895965296E-01 -1.1264190077636E+00 1.4808632176305E+00 1.4586745707864E+00 -1.1210908214324E+01 + 116 1.1500000000000E+00 4.6563905118500E-01 -1.1115393065453E+00 1.4948909442409E+00 1.3470268756449E+00 -1.1117242067889E+01 + 117 1.1600000000000E+00 4.5459862254732E-01 -1.0965248944890E+00 1.5078070151649E+00 1.2363571162007E+00 -1.1015356972754E+01 + 118 1.1700000000000E+00 4.4370896543191E-01 -1.0813868378945E+00 1.5196216170896E+00 1.1267464360975E+00 -1.0905465779494E+01 + 119 1.1800000000000E+00 4.3297126139054E-01 -1.0661360971731E+00 1.5303457370680E+00 1.0182736316360E+00 -1.0787822805749E+01 + 120 1.1900000000000E+00 4.2238658293323E-01 -1.0507835189688E+00 1.5399911374800E+00 9.1101507741148E-01 -1.0662653284315E+01 + 121 1.2000000000000E+00 4.1195589470432E-01 -1.0353398285201E+00 1.5485703331655E+00 8.0504480074865E-01 -1.0530212930972E+01 + 122 1.2100000000000E+00 4.0168005473375E-01 -1.0198156222595E+00 1.5560965660613E+00 7.0043421527403E-01 -1.0390753382382E+01 + 123 1.2200000000000E+00 3.9155981576101E-01 -1.0042213606706E+00 1.5625837800369E+00 5.9725231150222E-01 -1.0244521978801E+01 + 124 1.2300000000000E+00 3.8159582662935E-01 -9.8856736139100E-01 1.5680465960173E+00 4.9556543859736E-01 -1.0091790335811E+01 + 125 1.2400000000000E+00 3.7178863374764E-01 -9.7286379257650E-01 1.5725002850262E+00 3.9543734522005E-01 -9.9328088937378E+00 + 126 1.2500000000000E+00 3.6213868261726E-01 -9.5712066652710E-01 1.5759607429574E+00 2.9692916957534E-01 -9.7678538373085E+00 + 127 1.2600000000000E+00 3.5264631942145E-01 -9.4134783357364E-01 1.5784444630683E+00 2.0009930248142E-01 -9.5971893395287E+00 + 128 1.2700000000000E+00 3.4331179267444E-01 -9.2555497623816E-01 1.5799685095823E+00 1.0500351390851E-01 -9.4210855645841E+00 + 129 1.2800000000000E+00 3.3413525492763E-01 -9.0975160365794E-01 1.5805504905402E+00 1.1694790882204E-02 -9.2398216434649E+00 + 130 1.2900000000000E+00 3.2511676453016E-01 -8.9394704628639E-01 1.5802085300942E+00 -7.9776613450617E-02 -9.0536663075544E+00 + 131 1.3000000000000E+00 3.1625628744110E-01 -8.7815045086801E-01 1.5789612414529E+00 -1.6936316000394E-01 -8.8628984284406E+00 + 132 1.3100000000000E+00 3.0755369909055E-01 -8.6237077568464E-01 1.5768276990792E+00 -2.5702014124578E-01 -8.6677980463722E+00 + 133 1.3200000000000E+00 2.9900878628686E-01 -8.4661678608478E-01 1.5738274107364E+00 -3.4270558371076E-01 -8.4686367313098E+00 + 134 1.3300000000000E+00 2.9062124916715E-01 -8.3089705028592E-01 1.5699802901989E+00 -4.2638028136257E-01 -8.2656969360440E+00 + 135 1.3400000000000E+00 2.8239070318848E-01 -8.1521993545469E-01 1.5653066291555E+00 -5.0800785589430E-01 -8.0592566979542E+00 + 136 1.3500000000000E+00 2.7431668115677E-01 -7.9959360406806E-01 1.5598270693172E+00 -5.8755465191348E-01 -7.8495880230315E+00 + 137 1.3600000000000E+00 2.6639863529074E-01 -7.8402601054848E-01 1.5535625752552E+00 -6.6498979984012E-01 -7.6369737946392E+00 + 138 1.3700000000000E+00 2.5863593931817E-01 -7.6852489817640E-01 1.5465344060915E+00 -7.4028520552395E-01 -7.4216832808524E+00 + 139 1.3800000000000E+00 2.5102789060154E-01 -7.5309779628099E-01 1.5387640886161E+00 -8.1341546454504E-01 -7.2039922216271E+00 + 140 1.3900000000000E+00 2.4357371229050E-01 -7.3775201769940E-01 1.5302733896451E+00 -8.8435795889309E-01 -6.9841737079840E+00 + 141 1.4000000000000E+00 2.3627255549833E-01 -7.2249465651495E-01 1.5210842888158E+00 -9.5309273022518E-01 -6.7624926436418E+00 + 142 1.4100000000000E+00 2.2912350149968E-01 -7.0733258606074E-01 1.5112189519964E+00 -1.0196025029387E+00 -6.5392187748928E+00 + 143 1.4200000000000E+00 2.2212556394691E-01 -6.9227245719243E-01 1.5006997043783E+00 -1.0838726769096E+00 -6.3146161476731E+00 + 144 1.4300000000000E+00 2.1527769110243E-01 -6.7732069682738E-01 1.4895490040600E+00 -1.1458912560944E+00 -6.0889426277615E+00 + 145 1.4400000000000E+00 2.0857876808426E-01 -6.6248350674522E-01 1.4777894162423E+00 -1.2056488256982E+00 -5.8624577960781E+00 + 146 1.4500000000000E+00 2.0202761912235E-01 -6.4776686264577E-01 1.4654435873009E+00 -1.2631385519135E+00 -5.6354147625563E+00 + 147 1.4600000000000E+00 1.9562300982300E-01 -6.3317651346561E-01 1.4525342194549E+00 -1.3183560860036E+00 -5.4080611939798E+00 + 148 1.4700000000000E+00 1.8936364943888E-01 -6.1871798094260E-01 1.4390840460230E+00 -1.3712995684193E+00 -5.1806451545129E+00 + 149 1.4800000000000E+00 1.8324819314215E-01 -6.0439655942980E-01 1.4251158065945E+00 -1.4219695777781E+00 -4.9534056397449E+00 + 150 1.4900000000000E+00 1.7727524429823E-01 -5.9021731595271E-01 1.4106522231694E+00 -1.4703690548724E+00 -4.7265780535847E+00 + 151 1.5000000000000E+00 1.7144335673779E-01 -5.7618509050313E-01 1.3957159765599E+00 -1.5165032895026E+00 -4.5003954738717E+00 + 152 1.5100000000000E+00 1.6575103702466E-01 -5.6230449656774E-01 1.3803296831556E+00 -1.5603798656429E+00 -4.2750830686398E+00 + 153 1.5200000000000E+00 1.6019674671724E-01 -5.4857992188581E-01 1.3645158723518E+00 -1.6020085829936E+00 -4.0508601522995E+00 + 154 1.5300000000000E+00 1.5477890462131E-01 -5.3501552942908E-01 1.3482969646523E+00 -1.6414014243779E+00 -3.8279437317714E+00 + 155 1.5400000000000E+00 1.4949588903185E-01 -5.2161525859917E-01 1.3316952499524E+00 -1.6785725079989E+00 -3.6065422312265E+00 + 156 1.5500000000000E+00 1.4434603996188E-01 -5.0838282663932E-01 1.3147328667053E+00 -1.7135379947372E+00 -3.3868582455562E+00 + 157 1.5600000000000E+00 1.3932766135615E-01 -4.9532173024962E-01 1.2974317816707E+00 -1.7463160622392E+00 -3.1690908438398E+00 + 158 1.5700000000000E+00 1.3443902328762E-01 -4.8243524740454E-01 1.2798137699874E+00 -1.7769268344439E+00 -2.9534301002464E+00 + 159 1.5800000000000E+00 1.2967836413483E-01 -4.6972643936462E-01 1.2619003962018E+00 -1.8053923012996E+00 -2.7400602322619E+00 + 160 1.5900000000000E+00 1.2504389273822E-01 -4.5719815287497E-01 1.2437129958022E+00 -1.8317362741375E+00 -2.5291606641850E+00 + 161 1.6000000000000E+00 1.2053379053347E-01 -4.4485302254602E-01 1.2252726573224E+00 -1.8559843222063E+00 -2.3209031805689E+00 + 162 1.6100000000000E+00 1.1614621366030E-01 -4.3269347340955E-01 1.2066002051333E+00 -1.8781636917281E+00 -2.1154516393961E+00 + 163 1.6200000000000E+00 1.1187929504468E-01 -4.2072172364317E-01 1.1877161830693E+00 -1.8983032382666E+00 -1.9129648439998E+00 + 164 1.6300000000000E+00 1.0773114645315E-01 -4.0893978745490E-01 1.1686408385513E+00 -1.9164333791725E+00 -1.7135950230295E+00 + 165 1.6400000000000E+00 1.0369986051739E-01 -3.9734947812468E-01 1.1493941073515E+00 -1.9325860075445E+00 -1.5174855937012E+00 + 166 1.6500000000000E+00 9.9783512727693E-02 -3.8595241119286E-01 1.1299955992759E+00 -1.9467944177431E+00 -1.3247739148143E+00 + 167 1.6600000000000E+00 9.5980163393853E-02 -3.7475000778913E-01 1.1104645843960E+00 -1.9590932503015E+00 -1.1355913650084E+00 + 168 1.6700000000000E+00 9.2287859572027E-02 -3.6374349809608E-01 1.0908199799463E+00 -1.9695184200519E+00 -9.5006110350307E-01 + 169 1.6800000000000E+00 8.8704636956375E-02 -3.5293392493987E-01 1.0710803379786E+00 -1.9781070323778E+00 -7.6829855044162E-01 + 170 1.6900000000000E+00 8.5228521734165E-02 -3.4232214750048E-01 1.0512638338379E+00 -1.9848973176281E+00 -5.9041374362981E-01 + 171 1.7000000000000E+00 8.1857532403220E-02 -3.3190884513384E-01 1.0313882551623E+00 -1.9899285751245E+00 -4.1650912627035E-01 + 172 1.7100000000000E+00 7.8589681550589E-02 -3.2169452130135E-01 1.0114709916086E+00 -1.9932410813144E+00 -2.4667854087827E-01 + 173 1.7200000000000E+00 7.5422977591439E-02 -3.1167950759703E-01 9.9152902551215E-01 -1.9948760221004E+00 -8.1010574128590E-02 + 174 1.7300000000000E+00 7.2355426467216E-02 -3.0186396786518E-01 9.7157892299543E-01 -1.9948754402146E+00 8.0413336219593E-02 + 175 1.7400000000000E+00 6.9385033302185E-02 -2.9224790240445E-01 9.5163682582611E-01 -1.9932821464075E+00 2.3752021007458E-01 + 176 1.7500000000000E+00 6.6509804017551E-02 -2.8283115224812E-01 9.3171844414450E-01 -1.9901396501941E+00 3.9024311019480E-01 + 177 1.7600000000000E+00 6.3727746902412E-02 -2.7361340351444E-01 9.1183904972685E-01 -1.9854921010081E+00 5.3852108581115E-01 + 178 1.7700000000000E+00 6.1036874140891E-02 -2.6459419182126E-01 8.9201346995624E-01 -1.9793842196507E+00 6.8230198375055E-01 + 179 1.7800000000000E+00 5.8435203294826E-02 -2.5577290675696E-01 8.7225608247849E-01 -1.9718612082262E+00 8.2153920065807E-01 + 180 1.7900000000000E+00 5.5920758741501E-02 -2.4714879640142E-01 8.5258081075587E-01 -1.9629687185842E+00 9.5619137756025E-01 + 181 1.8000000000000E+00 5.3491573065949E-02 -2.3872097188814E-01 8.3300111970085E-01 -1.9527527643004E+00 1.0862288868981E+00 + 182 1.8100000000000E+00 5.1145688407437E-02 -2.3048841200836E-01 8.1353001278551E-01 -1.9412596192681E+00 1.2116235468230E+00 + 183 1.8200000000000E+00 4.8881157759756E-02 -2.2244996783547E-01 7.9418002940926E-01 -1.9285358493842E+00 1.3323507581198E+00 + 184 1.8300000000000E+00 4.6696046225181E-02 -2.1460436738102E-01 7.7496324212259E-01 -1.9146281933004E+00 1.4484016069627E+00 + 185 1.8400000000000E+00 4.4588432221699E-02 -2.0695022027038E-01 7.5589125590189E-01 -1.8995834260721E+00 1.5597708154162E+00 + 186 1.8500000000000E+00 4.2556408643479E-02 -1.9948602241731E-01 7.3697520776022E-01 -1.8834484074497E+00 1.6664502961615E+00 + 187 1.8600000000000E+00 4.0598083974621E-02 -1.9221016070966E-01 7.1822576560090E-01 -1.8662700375382E+00 1.7684446579602E+00 + 188 1.8700000000000E+00 3.8711583355897E-02 -1.8512091770152E-01 6.9965312892465E-01 -1.8480950867808E+00 1.8657680212233E+00 + 189 1.8800000000000E+00 3.6895049604747E-02 -1.7821647628587E-01 6.8126703027991E-01 -1.8289702035551E+00 1.9584334101200E+00 + 190 1.8900000000000E+00 3.5146644188525E-02 -1.7149492436197E-01 6.6307673631274E-01 -1.8089418767955E+00 2.0464613774133E+00 + 191 1.9000000000000E+00 3.3464548151192E-02 -1.6495425948253E-01 6.4509105005639E-01 -1.7880563454688E+00 2.1298788979036E+00 + 192 1.9100000000000E+00 3.1846962993640E-02 -1.5859239347738E-01 6.2731831353310E-01 -1.7663595635695E+00 2.2087170555042E+00 + 193 1.9200000000000E+00 3.0292111507914E-02 -1.5240715704846E-01 6.0976641085351E-01 -1.7438971482904E+00 2.2830121929708E+00 + 194 1.9300000000000E+00 2.8798238565660E-02 -1.4639630433116E-01 5.9244277187506E-01 -1.7207143257823E+00 2.3528057146223E+00 + 195 1.9400000000000E+00 2.7363611861144E-02 -1.4055751741655E-01 5.7535437633399E-01 -1.6968558878225E+00 2.4181432123083E+00 + 196 1.9500000000000E+00 2.5986522609259E-02 -1.3488841083007E-01 5.5850775839970E-01 -1.6723661479860E+00 2.4790748932676E+00 + 197 1.9600000000000E+00 2.4665286198991E-02 -1.2938653596269E-01 5.4190901169121E-01 -1.6472888939771E+00 2.5356555236391E+00 + 198 1.9700000000000E+00 2.3398242802821E-02 -1.2404938544920E-01 5.2556379476475E-01 -1.6216673458709E+00 2.5879437882615E+00 + 199 1.9800000000000E+00 2.2183757942631E-02 -1.1887439748990E-01 5.0947733696665E-01 -1.5955441181130E+00 2.6360021933676E+00 + 200 1.9900000000000E+00 2.1020223012692E-02 -1.1385896011180E-01 4.9365444469078E-01 -1.5689611807963E+00 2.6798970716035E+00 + 201 2.0000000000000E+00 1.9906055760358E-02 -1.0900041536524E-01 4.7809950800846E-01 -1.5419598221119E+00 2.7196984305048E+00 + 202 2.0100000000000E+00 1.8839700725129E-02 -1.0429606345245E-01 4.6281650766518E-01 -1.5145806131593E+00 2.7554796227605E+00 + 203 2.0200000000000E+00 1.7819629636791E-02 -9.9743166784438E-02 4.4780902241846E-01 -1.4868633757853E+00 2.7873170728304E+00 + 204 2.0300000000000E+00 1.6844341773353E-02 -9.5338953962790E-02 4.3308023667673E-01 -1.4588471529821E+00 2.8152902148469E+00 + 205 2.0400000000000E+00 1.5912364279554E-02 -9.1080623683866E-02 4.1863294843850E-01 -1.4305701782349E+00 2.8394814254095E+00 + 206 2.0500000000000E+00 1.5022252446731E-02 -8.6965348561842E-02 4.0446957753356E-01 -1.4020698479371E+00 2.8599756882697E+00 + 207 2.0600000000000E+00 1.4172589954875E-02 -8.2990278868151E-02 3.9059217411667E-01 -1.3733826967457E+00 2.8768603438530E+00 + 208 2.0700000000000E+00 1.3361989077717E-02 -7.9152546184770E-02 3.7700242739954E-01 -1.3445443746888E+00 2.8902249706888E+00 + 209 2.0800000000000E+00 1.2589090851725E-02 -7.5449266969028E-02 3.6370167461050E-01 -1.3155896252296E+00 2.9001612826716E+00 + 210 2.0900000000000E+00 1.1852565209902E-02 -7.1877546027777E-02 3.5069091015947E-01 -1.2865522647810E+00 2.9067629355327E+00 + 211 2.1000000000000E+00 1.1151111081309E-02 -6.8434479898925E-02 3.3797079500573E-01 -1.2574651646849E+00 2.9101252037201E+00 + 212 2.1100000000000E+00 1.0483456457232E-02 -6.5117160138399E-02 3.2554166618393E-01 -1.2283602362454E+00 2.9103448362263E+00 + 213 2.1200000000000E+00 9.8483584249774E-03 -6.1922676511149E-02 3.1340354647579E-01 -1.1992684163227E+00 2.9075199857132E+00 + 214 2.1300000000000E+00 9.2446031702210E-03 -5.8848120084760E-02 3.0155615422188E-01 -1.1702196536358E+00 2.9017500485710E+00 + 215 2.1400000000000E+00 8.6710059489323E-03 -5.5890586224235E-02 2.8999891326588E-01 -1.1412428981242E+00 2.8931353148545E+00 + 216 2.1500000000000E+00 8.1264110298397E-03 -5.3047177486877E-02 2.7873096297776E-01 -1.1123660930342E+00 2.8817768744654E+00 + 217 2.1600000000000E+00 7.6096916084515E-03 -5.0315006416576E-02 2.6775116836126E-01 -1.0836161670318E+00 2.8677765267102E+00 + 218 2.1700000000000E+00 7.1197496936417E-03 -4.7691198236638E-02 2.5705813023339E-01 -1.0550190278274E+00 2.8512365997552E+00 + 219 2.1800000000000E+00 6.6555159678170E-03 -4.5172893440502E-02 2.4665019545743E-01 -1.0265995583273E+00 2.8322596933625E+00 + 220 2.1900000000000E+00 6.2159496216885E-03 -4.2757250280019E-02 2.3652546719919E-01 -9.9838161468831E-01 2.8109485603194E+00 + 221 2.2000000000000E+00 5.8000381646738E-03 -4.0441447151059E-02 2.2668181520193E-01 -9.7038802519725E-01 2.7874059947800E+00 + 222 2.2100000000000E+00 5.4067972119572E-03 -3.8222684876344E-02 2.1711688606480E-01 -9.4264059058075E-01 2.7617346832142E+00 + 223 2.2200000000000E+00 5.0352702492347E-03 -3.6098188885532E-02 2.0782811350969E-01 -9.1516008598389E-01 2.7340370250974E+00 + 224 2.2300000000000E+00 4.6845283761723E-03 -3.4065211292781E-02 1.9881272862072E-01 -8.8796626466533E-01 2.7044149719760E+00 + 225 2.2400000000000E+00 4.3536700295986E-03 -3.2121032872090E-02 1.9006777003791E-01 -8.6107786310159E-01 2.6729699200657E+00 + 226 2.2500000000000E+00 4.0418206874539E-03 -3.0262964931009E-02 1.8159009409547E-01 -8.3451260707390E-01 2.6398025947742E+00 + 227 2.2600000000000E+00 3.7481325545072E-03 -2.8488351083284E-02 1.7337638489284E-01 -8.0828721896150E-01 2.6050129146658E+00 + 228 2.2700000000000E+00 3.4717842308493E-03 -2.6794568921173E-02 1.6542316428713E-01 -7.8241742668359E-01 2.5686998293871E+00 + 229 2.2800000000000E+00 3.2119803641614E-03 -2.5179031588304E-02 1.5772680178585E-01 -7.5691797394983E-01 2.5309612243674E+00 + 230 2.2900000000000E+00 2.9679512867472E-03 -2.3639189254148E-02 1.5028352433441E-01 -7.3180263136371E-01 2.4918938233324E+00 + 231 2.3000000000000E+00 2.7389526383080E-03 -2.2172530491189E-02 1.4308942598782E-01 -7.0708420847835E-01 2.4515930792301E+00 + 232 2.3100000000000E+00 2.5242649754274E-03 -2.0776583555984E-02 1.3614047745572E-01 -6.8277456725020E-01 2.4101530443789E+00 + 233 2.3200000000000E+00 2.3231933687214E-03 -1.9448917575476E-02 1.2943253550612E-01 -6.5888463651110E-01 2.3676662780044E+00 + 234 2.3300000000000E+00 2.1350669885921E-03 -1.8187143640007E-02 1.2296135222047E-01 -6.3542442732833E-01 2.3242237618682E+00 + 235 2.3400000000000E+00 1.9592386805112E-03 -1.6988915804565E-02 1.1672258409159E-01 -6.1240304917153E-01 2.2799148164707E+00 + 236 2.3500000000000E+00 1.7950845307437E-03 -1.5851931999866E-02 1.1071180095470E-01 -5.8982872698591E-01 2.2348270129303E+00 + 237 2.3600000000000E+00 1.6420034234052E-03 -1.4773934855003E-02 1.0492449474384E-01 -5.6770881910741E-01 2.1890460885211E+00 + 238 2.3700000000000E+00 1.4994165897265E-03 -1.3752712433434E-02 9.9356088065226E-02 -5.4604983596989E-01 2.1426558710378E+00 + 239 2.3800000000000E+00 1.3667671503830E-03 -1.2786098884187E-02 9.4001942579449E-02 -5.2485745956639E-01 2.0957382178721E+00 + 240 2.3900000000000E+00 1.2435196517301E-03 -1.1871975010221E-02 8.8857367186402E-02 -5.0413656339814E-01 2.0483729576790E+00 + 241 2.4000000000000E+00 1.1291595967604E-03 -1.1008268755958E-02 8.3917626007640E-02 -4.8389123306828E-01 2.0006378299697E+00 + 242 2.4100000000000E+00 1.0231929715781E-03 -1.0192955616015E-02 7.9177946160504E-02 -4.6412478749078E-01 1.9526084218751E+00 + 243 2.4200000000000E+00 9.2514576817581E-04 -9.4240589672737E-03 7.4633525315895E-02 -4.4483980066188E-01 1.9043581268415E+00 + 244 2.4300000000000E+00 8.3456350426317E-04 -8.6996503264653E-03 7.0279539037285E-02 -4.2603812378471E-01 1.8559581053637E+00 + 245 2.4400000000000E+00 7.5101074088066E-04 -8.0178495354843E-03 6.6111147896500E-02 -4.0772090775039E-01 1.8074772486374E+00 + 246 2.4500000000000E+00 6.7407059851474E-04 -7.3768248766636E-03 6.2123504362797E-02 -3.8988862606300E-01 1.7589821388302E+00 + 247 2.4600000000000E+00 6.0334427240186E-04 -6.7747931203178E-03 5.8311759460634E-02 -3.7254109806876E-01 1.7105370211959E+00 + 248 2.4700000000000E+00 5.3845054768284E-04 -6.2100195068755E-03 5.4671069193920E-02 -3.5567751244125E-01 1.6622037827564E+00 + 249 2.4800000000000E+00 4.7902531505410E-04 -5.6808176659450E-03 5.1196600734770E-02 -3.3929645084629E-01 1.6140419343717E+00 + 250 2.4900000000000E+00 4.2472108753699E-04 -5.1855494746767E-03 4.7883538374360E-02 -3.2339591178496E-01 1.5661085960805E+00 + 251 2.5000000000000E+00 3.7520651895314E-04 -4.7226248578139E-03 4.4727089234787E-02 -3.0797333456292E-01 1.5184584861135E+00 + 252 2.5100000000000E+00 3.3016592468049E-04 -4.2905015318261E-03 4.1722488740976E-02 -2.9302562333965E-01 1.4711439134446E+00 + 253 2.5200000000000E+00 2.8929880524288E-04 -3.8876846955234E-03 3.8865005851497E-02 -2.7854917123812E-01 1.4242147768838E+00 + 254 2.5300000000000E+00 2.5231937324581E-04 -3.5127266695696E-03 3.6149948048501E-02 -2.6453988443953E-01 1.3777185685088E+00 + 255 2.5400000000000E+00 2.1895608416211E-04 -3.1642264873008E-03 3.3572666086873E-02 -2.5099320619910E-01 1.3317003814595E+00 + 256 2.5500000000000E+00 1.8895117144916E-04 -2.8408294392521E-03 3.1128558503699E-02 -2.3790414080385E-01 1.2862029181630E+00 + 257 2.5600000000000E+00 1.6206018643583E-04 -2.5412265737847E-03 2.8813075888731E-02 -2.2526727741572E-01 1.2412665028959E+00 + 258 2.5700000000000E+00 1.3805154341336E-04 -2.2641541561957E-03 2.6621724916839E-02 -2.1307681377456E-01 1.1969291008124E+00 + 259 2.5800000000000E+00 1.1670607033894E-04 -2.0083930886933E-03 2.4550072144668E-02 -2.0132657967502E-01 1.1532263394476E+00 + 260 2.5900000000000E+00 9.7816565517456E-05 -1.7727682935673E-03 2.2593747573651E-02 -1.9001006021816E-01 1.1101915331483E+00 + 261 2.6000000000000E+00 8.1187360629182E-05 -1.5561480618892E-03 2.0748447981729E-02 -1.7912041882503E-01 1.0678557087812E+00 + 262 2.6100000000000E+00 6.6633890437644E-05 -1.3574433700496E-03 1.9009940026202E-02 -1.6865051995857E-01 1.0262476363267E+00 + 263 2.6200000000000E+00 5.3982269473916E-05 -1.1756071663840E-03 1.7374063121027E-02 -1.5859295152849E-01 9.8539386274447E-01 + 264 2.6300000000000E+00 4.3068876002626E-05 -1.0096336301499E-03 1.5836732091834E-02 -1.4894004693902E-01 9.4531874806289E-01 + 265 2.6400000000000E+00 3.3739943527935E-05 -8.5855740505562E-04 1.4393939612209E-02 -1.3968390676892E-01 9.0604450383849E-01 + 266 2.6500000000000E+00 2.5851160071999E-05 -7.2145280947983E-04 1.3041758425257E-02 -1.3081642005655E-01 8.6759123378856E-01 + 267 2.6600000000000E+00 1.9267275472602E-05 -5.9743302556248E-04 1.1776343354273E-02 -1.2232928516264E-01 8.2997697703508E-01 + 268 2.6700000000000E+00 1.3861716879640E-05 -4.8564926921110E-04 1.0593933107046E-02 -1.1421403019078E-01 7.9321775351712E-01 + 269 2.6800000000000E+00 9.5162126340516E-06 -3.8528994306319E-04 9.4908518782935E-03 -1.0646203294501E-01 7.5732761151340E-01 + 270 2.6900000000000E+00 6.1204247064436E-06 -2.9557977444797E-04 8.4635107548268E-03 -9.9064540399804E-02 7.2231867692369E-01 + 271 2.7000000000000E+00 3.5715898106727E-06 -2.1577894022943E-04 7.5084089286095E-03 -9.2012687670573E-02 6.8820120419921E-01 + 272 2.7100000000000E+00 1.7741693319294E-06 -1.4518218047052E-04 6.6221347226483E-03 -8.5297516468698E-02 6.5498362859397E-01 + 273 2.7200000000000E+00 6.3950817107885E-07 -8.3117902770427E-05 5.8013664349292E-03 -7.8909993024394E-02 6.2267262007281E-01 + 274 2.7300000000000E+00 8.5502571664075E-08 -2.8947279005480E-05 5.0428730059204E-03 -7.2841025466037E-02 5.9127313856731E-01 + 275 2.7400000000000E+00 3.6277025349434E-08 1.7936663694881E-05 4.3435145149897E-03 -6.7081480638155E-02 5.6078849026009E-01 + 276 2.7500000000000E+00 4.2187028044418E-07 5.8109956133464E-05 3.7002425115215E-03 -6.1622200353654E-02 5.3122038483365E-01 + 277 2.7600000000000E+00 1.1779304947142E-06 9.2118602748695E-05 3.1101001863818E-03 -5.6454017070388E-02 5.0256899345871E-01 + 278 2.7700000000000E+00 2.2454195617136E-06 1.2047949821446E-04 2.5702223894963E-03 -5.1567768981605E-02 4.7483300765741E-01 + 279 2.7800000000000E+00 3.5703265870939E-06 1.4368134353045E-04 2.0778354995239E-03 -4.6954314516627E-02 4.4800969875770E-01 + 280 2.7900000000000E+00 5.1033905291551E-06 1.6218556004410E-04 1.6302571514691E-03 -4.2604546243098E-02 4.2209497770143E-01 + 281 2.8000000000000E+00 6.7998319588576E-06 1.7642720008051E-04 1.2248958282871E-03 -3.8509404170294E-02 3.9708345519803E-01 + 282 2.8100000000000E+00 8.6190938988892E-06 1.8681585286050E-04 8.5925032245936E-04 -3.4659888450865E-02 3.7296850205086E-01 + 283 2.8200000000000E+00 1.0524591704802E-05 1.9373654434673E-04 5.3090907357598E-04 -3.1047071476410E-02 3.4974230965327E-01 + 284 2.8300000000000E+00 1.2483471895081E-05 1.9755062994663E-04 2.3754938797210E-04 -2.7662109370121E-02 3.2739595045434E-01 + 285 2.8400000000000E+00 1.4466379879290E-05 1.9859667878442E-04 -2.3063453520238E-05 -2.4496252874168E-02 3.0591943817479E-01 + 286 2.8500000000000E+00 1.6447236476898E-05 1.9719134854331E-04 -2.5307719369041E-04 -2.1540857636756E-02 2.8530178779958E-01 + 287 2.8600000000000E+00 1.8403023130710E-05 1.9363024984240E-04 -4.5455369697839E-04 -1.8787393901863E-02 2.6553107520436E-01 + 288 2.8700000000000E+00 2.0313575716565E-05 1.8818879909490E-04 -6.2947014135322E-04 -1.6227455602923E-02 2.4659449635825E-01 + 289 2.8800000000000E+00 2.2161386807565E-05 1.8112305909434E-04 -7.7972029828242E-04 -1.3852768868892E-02 2.2847842598500E-01 + 290 2.8900000000000E+00 2.3931416291906E-05 1.7267056629172E-04 -9.0711589472648E-04 -1.1655199945754E-02 2.1116847549794E-01 + 291 2.9000000000000E+00 2.5610910184600E-05 1.6305114413361E-04 -1.0133880515431E-03 -9.6267625432406E-03 1.9464955020976E-01 + 292 2.9100000000000E+00 2.7189227503243E-05 1.5246770163579E-04 -1.1001887925010E-03 -7.7596246133254E-03 1.7890590570881E-01 + 293 2.9200000000000E+00 2.8657675054923E-05 1.4110701651014E-04 -1.1690926182031E-03 -6.0461145689171E-03 1.6392120333558E-01 + 294 2.9300000000000E+00 3.0009349968012E-05 1.2914050232301E-04 -1.2215981395921E-03 -4.4787269535898E-03 1.4967856468580E-01 + 295 2.9400000000000E+00 3.1238989822376E-05 1.1672495894157E-04 -1.2591297652293E-03 -3.0501275701933E-03 1.3616062504795E-01 + 296 2.9500000000000E+00 3.2342830189171E-05 1.0400330596831E-04 -1.2830394374447E-03 -1.7531580820802E-03 1.2334958572471E-01 + 297 2.9600000000000E+00 3.3318469425351E-05 9.1105298501214E-05 -1.2946084116937E-03 -5.8084009586571E-04 1.1122726513408E-01 + 298 2.9700000000000E+00 3.4164740531041E-05 7.8148224962602E-05 -1.2950490743383E-03 4.7362125993468E-04 9.9775148676628E-02 + 299 2.9800000000000E+00 3.4881589895869E-05 6.5237586563375E-05 -1.2855067937209E-03 1.4168342484898E-03 8.8974437299584E-02 + 300 2.9900000000000E+00 3.5469962747265E-05 5.2467758083370E-05 -1.2670617995948E-03 2.2552179176488E-03 7.8806094718609E-02 + 301 3.0000000000000E+00 3.5931695110032E-05 3.9922629801437E-05 -1.2407310865144E-03 2.9949999576789E-03 6.9250893262846E-02 + 302 3.0100000000000E+00 3.6269412092784E-05 2.7676230193912E-05 -1.2074703360410E-03 3.6422150109003E-03 6.0289458246075E-02 + 303 3.0200000000000E+00 3.6486432301835E-05 1.5793329450011E-05 -1.1681758540675E-03 4.2027034169560E-03 5.1902310875251E-02 + 304 3.0300000000000E+00 3.6586678195794E-05 4.3300234425653E-06 -1.1236865181519E-03 4.6821103802887E-03 4.4069909646391E-02 + 305 3.0400000000000E+00 3.6574592180600E-05 -6.6657017127098E-06 -1.0747857314900E-03 5.0858855433598E-03 3.6772690213416E-02 + 306 3.0500000000000E+00 3.6455058253489E-05 -1.7153424718918E-05 -1.0222033789380E-03 5.4192829513493E-03 2.9991103703235E-02 + 307 3.0600000000000E+00 3.6233328997685E-05 -2.7099763681288E-05 -9.6661778162067E-04 5.6873613917301E-03 2.3705653445458E-02 + 308 3.0700000000000E+00 3.5914957734801E-05 -3.6477870216403E-05 -9.0865764634774E-04 5.8949850933274E-03 1.7896930095752E-02 + 309 3.0800000000000E+00 3.5505735636732E-05 -4.5266943041208E-05 -8.4890400615620E-04 6.0468247685266E-03 1.2545645155931E-02 + 310 3.0900000000000E+00 3.5011633608268E-05 -5.3451760856797E-05 -7.8789214907659E-04 6.1473589825358E-03 7.6326628826892E-03 + 311 3.1000000000000E+00 3.4438748739404E-05 -6.1022234522766E-05 -7.2611353120434E-04 6.2008758337343E-03 3.1390305680064E-03 + 312 3.1100000000000E+00 3.3793255147858E-05 -6.7972978177858E-05 -6.6401767203950E-04 6.2114749288156E-03 -9.5399278691643E-04 + 313 3.1200000000000E+00 3.3081359006916E-05 -7.4302899315636E-05 -6.0201402803016E-04 6.1830696361837E-03 -4.6649094513372E-03 + 314 3.1300000000000E+00 3.2309257589171E-05 -8.0014807375629E-05 -5.4047384290522E-04 6.1193896019401E-03 -8.0119575459724E-03 + 315 3.1400000000000E+00 3.1483102122347E-05 -8.5115040799295E-05 -4.7973197100538E-04 6.0239835115098E-03 -1.1013087228243E-02 + 316 3.1500000000000E+00 3.0608964292982E-05 -8.9613112101640E-05 -4.2008867234881E-04 5.9002220818214E-03 -1.3685938468503E-02 + 317 3.1600000000000E+00 2.9692806202411E-05 -9.3521370799033E-05 -3.6181137627437E-04 5.7513012676608E-03 -1.6047820411128E-02 + 318 3.1700000000000E+00 2.8740453611805E-05 -9.6854683767022E-05 -3.0513641232697E-04 5.5802456667059E-03 -1.8115692297375E-02 + 319 3.1800000000000E+00 2.7757572293747E-05 -9.9630132761968E-05 -2.5027070595750E-04 5.3899121073151E-03 -1.9906145951309E-02 + 320 3.1900000000000E+00 2.6749647326022E-05 -1.0186672870167E-04 -1.9739343759678E-04 5.1829934040342E-03 -2.1435389771503E-02 + 321 3.2000000000000E+00 2.5721965161179E-05 -1.0358514235145E-04 -1.4665766340034E-04 4.9620222657085E-03 -2.2719234208360E-02 + 322 3.2100000000000E+00 2.4679598305286E-05 -1.0480745102355E-04 -9.8191896112571E-05 4.7293753412249E-03 -2.3773078715294E-02 + 323 3.2200000000000E+00 2.3627392457666E-05 -1.0555690087037E-04 -5.2101645031464E-05 4.4872773891599E-03 -2.4611900131958E-02 + 324 3.2300000000000E+00 2.2569955942239E-05 -1.0585768438226E-04 -8.4709134506476E-06 4.2378055555951E-03 -2.5250242483069E-02 + 325 3.2400000000000E+00 2.1511651301722E-05 -1.0573473262587E-04 3.2636346818451E-05 3.9828937480883E-03 -2.5702208149184E-02 + 326 3.2500000000000E+00 2.0456588882665E-05 -1.0521352182729E-04 7.1174825497628E-05 3.7243370900183E-03 -2.5981450370144E-02 + 327 3.2600000000000E+00 1.9408622302430E-05 -1.0431989381129E-04 1.0711648831291E-04 3.4637964448858E-03 -2.6101167042104E-02 + 328 3.2700000000000E+00 1.8371345624078E-05 -1.0307988988654E-04 1.4044925752788E-04 3.2028029945510E-03 -2.6074095777077E-02 + 329 3.2800000000000E+00 1.7348092149909E-05 -1.0151959768082E-04 1.7117573791116E-04 2.9427628627578E-03 -2.5912510175048E-02 + 330 3.2900000000000E+00 1.6341934658617E-05 -9.9665010495679E-05 1.9931198971738E-04 2.6849617677366E-03 -2.5628217283444E-02 + 331 3.3000000000000E+00 1.5355687015651E-05 -9.7541898692548E-05 2.2488634765998E-04 2.4305696970745E-03 -2.5232556183942E-02 + 332 3.3100000000000E+00 1.4391906982081E-05 -9.5175692655038E-05 2.4793828734877E-04 2.1806455883222E-03 -2.4736397683587E-02 + 333 3.3200000000000E+00 1.3452900169136E-05 -9.2591376859439E-05 2.6851733785582E-04 1.9361420105196E-03 -2.4150145051734E-02 + 334 3.3300000000000E+00 1.2540724965637E-05 -8.9813394572095E-05 2.8668204172363E-04 1.6979098300725E-03 -2.3483735751164E-02 + 335 3.3400000000000E+00 1.1657198401427E-05 -8.6865562734587E-05 3.0249896084719E-04 1.4667028577907E-03 -2.2746644125902E-02 + 336 3.3500000000000E+00 1.0803902777679E-05 -8.3770996529812E-05 3.1604172935448E-04 1.2431824610786E-03 -2.1947885004094E-02 + 337 3.3600000000000E+00 9.9821930411895E-06 -8.0552043225412E-05 3.2739015174828E-04 1.0279221393991E-03 -2.1096018160164E-02 + 338 3.3700000000000E+00 9.1932047390248E-06 -7.7230224764027E-05 3.3662934721232E-04 8.2141204701065E-04 -2.0199153607271E-02 + 339 3.3800000000000E+00 8.4378625424945E-06 -7.3826188736391E-05 3.4384893824622E-04 6.2406346288529E-04 -1.9264957662120E-02 + 340 3.3900000000000E+00 7.7168891842009E-06 -7.0359667187500E-05 3.4914228427496E-04 4.3621319236747E-04 -1.8300659724440E-02 + 341 3.4000000000000E+00 7.0308148066210E-06 -6.6849442932416E-05 3.5260575836555E-04 2.5812790152707E-04 -1.7313059740177E-02 + 342 3.4100000000000E+00 6.3799865753804E-06 -6.3313322818904E-05 3.5433806742659E-04 9.0008369799932E-05 -1.6308536293448E-02 + 343 3.4200000000000E+00 5.7645785625453E-06 -5.9768117652469E-05 3.5443961403759E-04 -6.8006337367219E-05 -1.5293055287299E-02 + 344 3.4300000000000E+00 5.1846017645965E-06 -5.6229628216133E-05 3.5301189999910E-04 -2.1583478931153E-04 -1.4272179165616E-02 + 345 3.4400000000000E+00 4.6399142645263E-06 -5.2712637135162E-05 3.5015696981352E-04 -3.5344920192004E-04 -1.3251076635358E-02 + 346 3.4500000000000E+00 4.1302314163461E-06 -4.9230906024555E-05 3.4597689389866E-04 -4.8087155251978E-04 -1.2234532834980E-02 + 347 3.4600000000000E+00 3.6551360627037E-06 -4.5797177696931E-05 3.4057328984195E-04 -5.9816979511587E-04 -1.1226959918590E-02 + 348 3.4700000000000E+00 3.2140886796265E-06 -4.2423182886471E-05 3.3404688121297E-04 -7.0545418648795E-04 -1.0232407994811E-02 + 349 3.4800000000000E+00 2.8064374574709E-06 -3.9119651283989E-05 3.2649709236349E-04 -8.0287372047381E-04 -9.2545763953662E-03 + 350 3.4900000000000E+00 2.4314282298169E-06 -3.5896326371121E-05 3.1802167847022E-04 -8.9061267891499E-04 -8.2968252201810E-03 + 351 3.5000000000000E+00 2.0882142550042E-06 -3.2761983853537E-05 3.0871638937554E-04 -9.6888729704282E-04 -7.3621871290437E-03 + 352 3.5100000000000E+00 1.7758657815251E-06 -2.9724453229555E-05 2.9867466625305E-04 -1.0379425497453E-03 -6.4533793326832E-03 + 353 3.5200000000000E+00 1.4933793950879E-06 -2.6790642284224E-05 2.8798736977079E-04 -1.0980490571367E-03 -5.5728157551936E-03 + 354 3.5300000000000E+00 1.2396870993934E-06 -2.3966564111014E-05 2.7674253859806E-04 -1.1495001134021E-03 -4.7226193165966E-03 + 355 3.5400000000000E+00 1.0136651195235E-06 -2.1257366425190E-05 2.6502517701737E-04 -1.1926088384297E-03 -3.9046343079986E-03 + 356 3.5500000000000E+00 8.1414240155744E-07 -1.8667362854290E-05 2.5291707037967E-04 -1.2277054535747E-03 -3.1204388245504E-03 + 357 3.5600000000000E+00 6.3990878705150E-07 -1.6200065927574E-05 2.4049662720288E-04 -1.2551346822772E-03 -2.3713572212468E-03 + 358 3.5700000000000E+00 4.8972285750771E-07 -1.3858221549474E-05 2.2783874662647E-04 -1.2752532743558E-03 -1.6584725641039E-03 + 359 3.5800000000000E+00 3.6231941675248E-07 -1.1643844621824E-05 2.1501470999630E-04 -1.2884276560473E-03 -9.8263903871297E-04 + 360 3.5900000000000E+00 2.5641662679707E-07 -9.5582557130895E-06 2.0209209536587E-04 -1.2950317019535E-03 -3.4449429897546E-04 + 361 3.6000000000000E+00 1.7072275501140E-07 -7.6021183707497E-06 1.8913471358277E-04 -1.2954446322751E-03 2.5552829386671E-04 + 362 3.6100000000000E+00 1.0394256630918E-07 -5.7754770960597E-06 1.7620256492512E-04 -1.2900490292225E-03 8.1718753906151E-04 + 363 3.6200000000000E+00 5.4783310724169E-08 -4.0777955083795E-06 1.6335181477899E-04 -1.2792289769333E-03 1.3404224277034E-03 + 364 3.6300000000000E+00 2.1960352080808E-08 -2.5079948215321E-06 1.5063478756649E-04 -1.2633683172275E-03 1.8253403264792E-03 + 365 3.6400000000000E+00 4.2023895534089E-09 -1.0644921359085E-06 1.3809997724699E-04 -1.2428490254511E-03 2.2722053734769E-03 + 366 3.6500000000000E+00 2.5631609307991E-10 2.5476130945905E-07 1.2579207377032E-04 -1.2180496988691E-03 2.6814270695748E-03 + 367 3.6600000000000E+00 8.8916813853202E-09 1.4522423411147E-06 1.1375200381526E-04 -1.1893441598451E-03 3.0535491190256E-03 + 368 3.6700000000000E+00 2.8904789010502E-08 2.5308184434400E-06 1.0201698516200E-04 -1.1571001681118E-03 3.3892385099176E-03 + 369 3.6800000000000E+00 5.9122416925402E-08 3.4937110116974E-06 9.0620593244500E-05 -1.1216782416179E-03 3.6892748692143E-03 + 370 3.6900000000000E+00 9.8405175524189E-08 4.3444593076585E-06 7.9592839039702E-05 -1.0834305822284E-03 3.9545400976806E-03 + 371 3.7000000000000E+00 1.4565051133074E-07 5.0868852311454E-06 6.8960257214645E-05 -1.0427001033442E-03 4.1860082996715E-03 + 372 3.7100000000000E+00 1.9979535798840E-07 5.7250590700389E-06 5.8746003352836E-05 -9.9981955732876E-04 4.3847360285289E-03 + 373 3.7200000000000E+00 2.5981845707033E-07 6.2632661805194E-06 4.8969959701528E-05 -9.5511075796615E-04 4.5518528403902E-03 + 374 3.7300000000000E+00 3.2474234217628E-07 6.7059748777910E-06 3.9648847809889E-05 -9.0888389683623E-04 4.6885521944755E-03 + 375 3.7400000000000E+00 3.9363501728936E-07 7.0578053455123E-06 3.0796348099148E-05 -8.6143694785292E-04 4.7960826715096E-03 + 376 3.7500000000000E+00 4.6561132137204E-07 7.3234999164219E-06 2.2423224345776E-05 -8.1305515893291E-04 4.8757395584570E-03 + 377 3.7600000000000E+00 5.3983400890339E-07 7.5078944921479E-06 1.4537453402755E-05 -7.6401062530743E-04 4.9288567655902E-03 + 378 3.7700000000000E+00 6.1551454703242E-07 7.6158913761937E-06 7.1443583375807E-06 -7.1456194230353E-04 4.9567991142179E-03 + 379 3.7800000000000E+00 6.9191364954612E-07 7.6524333967064E-06 2.4674495837278E-07 -6.6495393332164E-04 4.9609549750694E-03 + 380 3.7900000000000E+00 7.6834155883738E-07 7.6224794264274E-06 -6.1549594190125E-06 -6.1541744957571E-04 4.9427292722243E-03 + 381 3.8000000000000E+00 8.4415808921467E-07 7.5309813164374E-06 -1.2062565623301E-05 -5.6616923806584E-04 4.9035368533139E-03 + 382 3.8100000000000E+00 9.1877244755464E-07 7.3828621876354E-06 -1.7479981001981E-05 -5.1741187401798E-04 4.8447962155333E-03 + 383 3.8200000000000E+00 9.9164284360620E-07 7.1829962214989E-06 -2.2413067914182E-05 -4.6933375406357E-04 4.7679236076567E-03 + 384 3.8300000000000E+00 1.0622759044515E-06 6.9361897639940E-06 -2.6869501788312E-05 -4.2210914704350E-04 4.6743274770885E-03 + 385 3.8400000000000E+00 1.1302259091503E-06 6.6471639499302E-06 -3.0858630679109E-05 -3.7589829785536E-04 4.5654032935586E-03 + 386 3.8500000000000E+00 1.1950938538540E-06 6.3205386396330E-06 -3.4391335483942E-05 -3.3084758205292E-04 4.4425287135830E-03 + 387 3.8600000000000E+00 1.2565263659354E-06 5.9608177996533E-06 -3.7479892376608E-05 -2.8708970637247E-04 4.3070591061424E-03 + 388 3.8700000000000E+00 1.3142144770419E-06 5.5723762266060E-06 -4.0137837266643E-05 -2.4474395265997E-04 4.1603234206456E-03 + 389 3.8800000000000E+00 1.3678922700380E-06 5.1594476054367E-06 -4.2379832846067E-05 -2.0391646144610E-04 4.0036203942139E-03 + 390 3.8900000000000E+00 1.4173354157919E-06 4.7261139160590E-06 -4.4221538961168E-05 -1.6470055116475E-04 3.8382150991971E-03 + 391 3.9000000000000E+00 1.4623596048628E-06 4.2762960674611E-06 -4.5679485814316E-05 -1.2717707149226E-04 3.6653358078875E-03 + 392 3.9100000000000E+00 1.5028188996469E-06 3.8137458407418E-06 -4.6770951506612E-05 -9.1414784728940E-05 3.4861711878901E-03 + 393 3.9200000000000E+00 1.5386040035973E-06 3.3420389854357E-06 -4.7513842895504E-05 -5.7470775479364E-05 3.3018677980723E-03 + 394 3.9300000000000E+00 1.5696404744032E-06 2.8645695212075E-06 -4.7926581151688E-05 -2.5390882330931E-05 3.1135278942400E-03 + 395 3.9400000000000E+00 1.5958868816428E-06 2.3845451468173E-06 -4.8027991484623E-05 4.7898490991753E-06 2.9222075242515E-03 + 396 3.9500000000000E+00 1.6173329240657E-06 1.9049837265278E-06 -4.7837197479213E-05 3.3046695517227E-05 2.7289149062589E-03 + 397 3.9600000000000E+00 1.6339975216385E-06 1.4287108244246E-06 -4.7373520487129E-05 5.9364771470138E-05 2.5346090837800E-03 + 398 3.9700000000000E+00 1.6459268785288E-06 9.5835819892088E-07 -4.6656383434441E-05 8.3738530727163E-05 2.3401988383400E-03 + 399 3.9800000000000E+00 1.6531925478650E-06 4.9636325464308E-07 -4.5705220259670E-05 1.0617126066614E-04 2.1465418601224E-03 + 400 3.9900000000000E+00 1.6558894839043E-06 4.4969361076968E-08 -4.4539389913538E-05 1.2667456708320E-04 1.9544441555533E-03 + 401 4.0000000000000E+00 1.6541341096897E-06 -3.9377298988681E-07 -4.3178095882239E-05 1.4526785600104E-04 1.7646596877288E-03 + 402 4.0100000000000E+00 1.6480623973590E-06 -8.1800424680566E-07 -4.1640310798466E-05 1.6197781235434E-04 1.5778902354646E-03 + 403 4.0200000000000E+00 1.6378279684055E-06 -1.2260531349435E-06 -3.9944706139865E-05 1.7683787763755E-04 1.3947854594003E-03 + 404 4.0300000000000E+00 1.6236002326766E-06 -1.6164333189202E-06 -3.8109587468431E-05 1.8988773112574E-04 1.2159431653420E-03 + 405 4.0400000000000E+00 1.6055625513792E-06 -1.9878394330479E-06 -3.6152834405636E-05 2.0117277186314E-04 1.0419097521663E-03 + 406 4.0500000000000E+00 1.5839104557174E-06 -2.3391425532275E-06 -3.4091846188536E-05 2.1074360894307E-04 8.7318083225364E-04 + 407 4.0600000000000E+00 1.5588499040051E-06 -2.6693851346492E-06 -3.1943491999228E-05 2.1865555665962E-04 7.1020201477841E-04 + 408 4.0700000000000E+00 1.5305955949641E-06 -2.9777754848399E-06 -2.9724066388209E-05 2.2496813898724E-04 5.5336983873075E-04 + 409 4.0800000000000E+00 1.4993693423084E-06 -3.2636818231014E-06 -2.7449249715647E-05 2.2974460498486E-04 4.0303284413707E-04 + 410 4.0900000000000E+00 1.4653985005629E-06 -3.5266259434996E-06 -2.5134073120147E-05 2.3305145320210E-04 2.5949277401821E-04 + 411 4.1000000000000E+00 1.4289144691056E-06 -3.7662765882459E-06 -2.2792888501517E-05 2.3495797182327E-04 1.2300588821323E-04 + 412 4.1100000000000E+00 1.3901512522087E-06 -3.9824425067273E-06 -2.0439342771542E-05 2.3553578968028E-04 -6.2156119710167E-06 + 413 4.1200000000000E+00 1.3493440963649E-06 -4.1750653031703E-06 -1.8086356656787E-05 2.3485844362044E-04 -1.2800206765300E-04 + 414 4.1300000000000E+00 1.3067282000253E-06 -4.3442120923715E-06 -1.5746107753537E-05 2.3300096143258E-04 -2.4222476162976E-04 + 415 4.1400000000000E+00 1.2625374913390E-06 -4.4900679814244E-06 -1.3430017560363E-05 2.3003945961584E-04 -3.4879423945827E-04 + 416 4.1500000000000E+00 1.2170034918259E-06 -4.6129284869767E-06 -1.1148742608835E-05 2.2605076083834E-04 -4.4765857350131E-04 + 417 4.1600000000000E+00 1.1703542459359E-06 -4.7131918322486E-06 -8.9121691906122E-06 2.2111202637528E-04 -5.3880156420320E-04 + 418 4.1700000000000E+00 1.1228133348875E-06 -4.7913512472090E-06 -6.7294117485373E-06 2.1530040862477E-04 -6.2224090272612E-04 + 419 4.1800000000000E+00 1.0745989658717E-06 -4.8479872594150E-06 -4.6088146386623E-06 2.0869272173084E-04 -6.9802629582907E-04 + 420 4.1900000000000E+00 1.0259231341932E-06 -4.8837599949632E-06 -2.5579570576647E-06 2.0136513001983E-04 -7.6623755929840E-04 + 421 4.2000000000000E+00 9.7699086982340E-07 -4.8994015940151E-06 -5.8366103316260E-07 1.9339285773597E-04 -8.2698270196929E-04 + 422 4.2100000000000E+00 9.2799955118179E-07 -4.8957086626616E-06 1.3079978006354E-06 1.8484991567867E-04 -8.8039598826562E-04 + 423 4.2200000000000E+00 8.7913829947593E-07 -4.8735348898027E-06 3.1116767954383E-06 1.7580884889190E-04 -9.2663600618606E-04 + 424 4.2300000000000E+00 8.3058744483609E-07 -4.8337837985830E-06 4.8227504459762E-06 1.6634050324920E-04 -9.6588373743573E-04 + 425 4.2400000000000E+00 7.8251806096681E-07 -4.7774016404085E-06 6.4372922921619E-06 1.5651381032989E-04 -9.9834063362583E-04 + 426 4.2500000000000E+00 7.3509157567347E-07 -4.7053705354274E-06 7.9520548234920E-06 1.4639559327106E-04 -1.0242267216099E-03 + 427 4.2600000000000E+00 6.8845944334458E-07 -4.6187017640718E-06 9.3644474514748E-06 1.3605038959968E-04 -1.0437787208082E-03 + 428 4.2700000000000E+00 6.4276288670591E-07 -4.5184293270113E-06 1.0672512877013E-05 1.2554029390067E-04 -1.0572481990734E-03 + 429 4.2800000000000E+00 5.9813270163598E-07 -4.4056037463279E-06 1.1874901967656E-05 1.1492481869256E-04 -1.0648997634762E-03 + 430 4.2900000000000E+00 5.5468912004527E-07 -4.2812860867763E-06 1.2970847243652E-05 1.0426077219202E-04 -1.0670092833782E-03 + 431 4.3000000000000E+00 5.1254173496350E-07 -4.1465423092073E-06 1.3960135395187E-05 9.3602155154274E-05 -1.0638621724449E-03 + 432 4.3100000000000E+00 4.7178947778861E-07 -4.0024378484821E-06 1.4843078685115E-05 8.3000073359602E-05 -1.0557517075900E-03 + 433 4.3200000000000E+00 4.3252064938299E-07 -3.8500325070865E-06 1.5620485648725E-05 7.2502667193139E-05 -1.0429774073028E-03 + 434 4.3300000000000E+00 3.9481300129894E-07 -3.6903756594110E-06 1.6293631221849E-05 6.2155057456222E-05 -1.0258434702430E-03 + 435 4.3400000000000E+00 3.5873386216791E-07 -3.5245017068377E-06 1.6864226197465E-05 5.1999305568283E-05 -1.0046572616504E-03 + 436 4.3500000000000E+00 3.2434030910331E-07 -3.3534259032699E-06 1.7334386639320E-05 4.2074389657850E-05 -9.7972787840493E-04 + 437 4.3600000000000E+00 2.9167937891838E-07 -3.1781404436103E-06 1.7706602918288E-05 3.2416194008928E-05 -9.5136476809750E-04 + 438 4.3700000000000E+00 2.6078831687439E-07 -2.9996108685242E-06 1.7983708745047E-05 2.3057512060537E-05 -9.1987641717950E-04 + 439 4.3800000000000E+00 2.3169485957193E-07 -2.8187728053051E-06 1.8168850444808E-05 1.4028062494144E-05 -8.8556911526777E-04 + 440 4.3900000000000E+00 2.0441754990780E-07 -2.6365289722758E-06 1.8265456194658E-05 5.3545169380848E-06 -8.4874577817900E-04 + 441 4.4000000000000E+00 1.7896607909149E-07 -2.4537465262218E-06 1.8277205839511E-05 -2.9394606702352E-06 -8.0970485291309E-04 + 442 4.4100000000000E+00 1.5534165428481E-07 -2.2712546974275E-06 1.8208001069277E-05 -1.0833164183511E-05 -7.6873929129090E-04 + 443 4.4200000000000E+00 1.3353738953138E-07 -2.0898427019966E-06 1.8061936006412E-05 -1.8308785480207E-05 -7.2613559089067E-04 + 444 4.4300000000000E+00 1.1353871343673E-07 -1.9102579805064E-06 1.7843268726321E-05 -2.5351345498364E-05 -6.8217291987577E-04 + 445 4.4400000000000E+00 9.5323795915831E-08 -1.7332046870775E-06 1.7556393236486E-05 -3.1948616754549E-05 -6.3712230456607E-04 + 446 4.4500000000000E+00 7.8863987263195E-08 -1.5593424663158E-06 1.7205812386293E-05 -3.8091038210721E-05 -5.9124589354074E-04 + 447 4.4600000000000E+00 6.4124266866819E-08 -1.3892855062796E-06 1.6796111763072E-05 -4.3771623251137E-05 -5.4479629677145E-04 + 448 4.4700000000000E+00 5.1063703954746E-08 -1.2236018247697E-06 1.6331934265429E-05 -4.8985860978255E-05 -4.9801598711698E-04 + 449 4.4800000000000E+00 3.9635919647540E-08 -1.0628128277506E-06 1.5817955996610E-05 -5.3731612445145E-05 -4.5113678082527E-04 + 450 4.4900000000000E+00 2.9789554556925E-08 -9.0739309353129E-07 1.5258863074065E-05 -5.8009001724699E-05 -4.0437938226811E-04 + 451 4.5000000000000E+00 2.1468739130227E-08 -7.5777037747217E-07 1.4659329448895E-05 -6.1820302507495E-05 -3.5795299314280E-04 + 452 4.5100000000000E+00 1.4613558083269E-08 -6.1432584652849E-07 1.4023996144933E-05 -6.5169821863607E-05 -3.1205499408188E-04 + 453 4.5200000000000E+00 9.1605163179659E-09 -4.7739450459904E-07 1.3357451418651E-05 -6.8063780338807E-05 -2.6687068346156E-04 + 454 4.5300000000000E+00 5.0429975458954E-09 -3.4726581338190E-07 1.2664212232071E-05 -7.0510190114523E-05 -2.2257308027445E-04 + 455 4.5400000000000E+00 2.1917137742454E-09 -2.2418449493323E-07 1.1948707050100E-05 -7.2518731860514E-05 -1.7932278852647E-04 + 456 4.5500000000000E+00 5.3515120225579E-10 -1.0835149680195E-07 1.1215259638152E-05 -7.4100629514435E-05 -1.3726791423013E-04 + 457 4.5600000000000E+00 2.2899938158366E-16 7.4886115989308E-11 1.0468074348354E-05 -7.5268525584863E-05 -9.6544041591059E-05 + 458 4.5700000000000E+00 5.1157524206084E-10 1.0097774876589E-07 9.7112225814047E-06 -7.6036356135129E-05 -5.7274260233920E-05 + 459 4.5800000000000E+00 1.9942248567383E-09 1.9428018135984E-07 8.9486303521853E-06 -7.6419225499146E-05 -1.9569240347976E-05 + 460 4.5900000000000E+00 4.3717208057623E-09 2.7994376323326E-07 8.1840673580973E-06 -7.6433283460352E-05 1.6472641528369E-05 + 461 4.6000000000000E+00 7.5676364201263E-09 3.5796694694396E-07 7.4211370823418E-06 -7.6095602764118E-05 5.0765134416708E-05 + 462 4.6100000000000E+00 1.1505708049209E-08 4.2838335015571E-07 6.6632681277896E-06 -7.5424058620275E-05 8.3233902660566E-05 + 463 4.6200000000000E+00 1.6110175081493E-08 4.9125997474955E-07 5.9137068712924E-06 -7.4437211424114E-05 1.1381627577180E-04 + 464 4.6300000000000E+00 2.1306107077168E-08 5.4669534538265E-07 5.1755111172161E-06 -7.3154190882291E-05 1.4246096260465E-04 + 465 4.6400000000000E+00 2.7019708814339E-08 5.9481759956612E-07 4.4515449847979E-06 -7.1594583965527E-05 1.6912773192761E-04 + 466 4.6500000000000E+00 3.3178604922428E-08 6.3578253556330E-07 3.7444749287811E-06 -6.9778326486717E-05 1.9378706246147E-04 + 467 4.6600000000000E+00 3.9712109655573E-08 6.6977160817762E-07 3.0567667054277E-06 -6.7725597035258E-05 2.1641976403641E-04 + 468 4.6700000000000E+00 4.6551471184676E-08 6.9698992063487E-07 2.3906835039337E-06 -6.5456716271787E-05 2.3701657502116E-04 + 469 4.6800000000000E+00 5.3630097397611E-08 7.1766419598716E-07 1.7482850258791E-06 -6.2992049906944E-05 2.5557773700022E-04 + 470 4.6900000000000E+00 6.0883764869187E-08 7.3204072677488E-07 1.1314274470408E-06 -6.0351915018597E-05 2.7211254782854E-04 + 471 4.7000000000000E+00 6.8250801383186E-08 7.4038335988279E-07 5.4176440044503E-07 -5.7556492689877E-05 2.8663890117690E-04 + 472 4.7100000000000E+00 7.5672252235760E-08 7.4297147431817E-07 -1.9251254859374E-08 -5.4625744157712E-05 2.9918280921620E-04 + 473 4.7200000000000E+00 8.3092027022649E-08 7.4009797661328E-07 -5.5036485677579E-07 -5.1579331596471E-05 3.0977791273319E-04 + 474 4.7300000000000E+00 9.0457022848343E-08 7.3206735024885E-07 -1.0505165533098E-06 -4.8436545044639E-05 3.1846498548614E-04 + 475 4.7400000000000E+00 9.7717231637446E-08 7.1919371790835E-07 -1.5188372409627E-06 -4.5216233170146E-05 3.2529142785224E-04 + 476 4.7500000000000E+00 1.0482582748457E-07 7.0179895416299E-07 -1.9546438320929E-06 -4.1936739408241E-05 3.3031075688699E-04 + 477 4.7600000000000E+00 1.1173923350954E-07 6.8021086446046E-07 -2.3574339032218E-06 -3.8615843893113E-05 3.3358209680546E-04 + 478 4.7700000000000E+00 1.1841717352625E-07 6.5476139429353E-07 -2.7268797842731E-06 -3.5270709426163E-05 3.3516966451120E-04 + 479 4.7800000000000E+00 1.2482270455013E-07 6.2578491683052E-07 -3.0628221439306E-06 -3.1917833223943E-05 3.3514226019674E-04 + 480 4.7900000000000E+00 1.3092223195801E-07 5.9361659334788E-07 -3.3652631234509E-06 -2.8573003978479E-05 3.3357276309073E-04 + 481 4.8000000000000E+00 1.3668551055275E-07 5.5859077841961E-07 -3.6343590303101E-06 -2.5251263021004E-05 3.3053762751548E-04 + 482 4.8100000000000E+00 1.4208562835386E-07 5.2103952552757E-07 -3.8704127127953E-06 -2.1966871345353E-05 3.2611639192858E-04 + 483 4.8200000000000E+00 1.4709897604681E-07 4.8129116759940E-07 -4.0738656251878E-06 -1.8733281395016E-05 3.2039119654577E-04 + 484 4.8300000000000E+00 1.5170520377590E-07 4.3966895386620E-07 -4.2452895724320E-06 -1.5563112890872E-05 3.1344630598345E-04 + 485 4.8400000000000E+00 1.5588716341378E-07 3.9648980230338E-07 -4.3853783258655E-06 -1.2468134297621E-05 3.0536765166812E-04 + 486 4.8500000000000E+00 1.5963083923770E-07 3.5206312602957E-07 -4.4949390471172E-06 -9.4592484849619E-06 2.9624238520671E-04 + 487 4.8600000000000E+00 1.6292526768042E-07 3.0668972438520E-07 -4.5748835087134E-06 -6.5464822438310E-06 2.8615844083032E-04 + 488 4.8700000000000E+00 1.6576244591779E-07 2.6066079814381E-07 -4.6262193716213E-06 -3.7389809694973E-06 2.7520412312946E-04 + 489 4.8800000000000E+00 1.6813723128167E-07 2.1425703349766E-07 -4.6500413558341E-06 -1.0450069375890E-06 2.6346770668020E-04 + 490 4.8900000000000E+00 1.7004723174724E-07 1.6774776121838E-07 -4.6475223455306E-06 1.5280587521760E-06 2.5103704959348E-04 + 491 4.9000000000000E+00 1.7149268891152E-07 1.2139023452206E-07 -4.6199046866681E-06 3.9737098925578E-06 2.3799923434086E-04 + 492 4.9100000000000E+00 1.7247635382994E-07 7.5428975130048E-08 -4.5684914669578E-06 6.2863057257823E-06 2.2444022229723E-04 + 493 4.9200000000000E+00 1.7300335634681E-07 3.0095198495443E-08 -4.4946378564538E-06 8.4610582356847E-06 2.1044452564435E-04 + 494 4.9300000000000E+00 1.7308107026511E-07 -1.4393652034629E-08 -4.3997427439426E-06 1.0494015967472E-05 1.9609490707063E-04 + 495 4.9400000000000E+00 1.7271897335531E-07 -5.7834304246042E-08 -4.2852404390245E-06 1.2382045129052E-05 1.8147209473173E-04 + 496 4.9500000000000E+00 1.7192850337753E-07 -1.0003797806107E-07 -4.1525925418980E-06 1.4122807959438E-05 1.6665451668356E-04 + 497 4.9600000000000E+00 1.7072291293379E-07 -1.4083060927735E-07 -4.0032801889176E-06 1.5714738470159E-05 1.5171806279222E-04 + 498 4.9700000000000E+00 1.6911712106499E-07 -1.8005300994077E-07 -3.8387964344521E-06 1.7157015939988E-05 1.3673586279133E-04 + 499 4.9800000000000E+00 1.6712756329205E-07 -2.1756095569995E-07 -3.6606388863879E-06 1.8449536276445E-05 1.2177808477370E-04 + 500 4.9900000000000E+00 1.6477204311371E-07 -2.5322518892139E-07 -3.4703027760553E-06 1.9592881561070E-05 1.0691176014969E-04 + 501 5.0000000000000E+00 1.6206958202970E-07 -2.8693136364639E-07 -3.2692742215656E-06 2.0588287834424E-05 9.2200624992179E-05 + 502 5.0100000000000E+00 1.5904027019841E-07 -3.1857992552503E-07 -3.0590238070674E-06 2.1437611369304E-05 7.7704981698271E-05 + 503 5.0200000000000E+00 1.5570512082262E-07 -3.4808592142746E-07 -2.8410006360944E-06 2.2143293895147E-05 6.3481585305332E-05 + 504 5.0300000000000E+00 1.5208592467143E-07 -3.7537875752923E-07 -2.6166266215574E-06 2.2708326547619E-05 4.9583546651532E-05 + 505 5.0400000000000E+00 1.4820510707008E-07 -4.0040190236728E-07 -2.3872911296530E-06 2.3136212906766E-05 3.6060255842211E-05 + 506 5.0500000000000E+00 1.4408559054915E-07 -4.2311253407164E-07 -2.1543461205187E-06 2.3430931706107E-05 2.2957329420544E-05 + 507 5.0600000000000E+00 1.3975065903486E-07 -4.4348114376265E-07 -1.9191015549611E-06 2.3596898736770E-05 1.0316562866375E-05 + 508 5.0700000000000E+00 1.3522382590740E-07 -4.6149109488143E-07 -1.6828211700271E-06 2.3638928382395E-05 -1.8241184517063E-06 + 509 5.0800000000000E+00 1.3052870932308E-07 -4.7713814157169E-07 -1.4467187583796E-06 2.3562195509694E-05 -1.3430658477840E-05 + 510 5.0900000000000E+00 1.2568891025068E-07 -4.9042991160895E-07 -1.2119547298912E-06 2.3372196964641E-05 -2.4472807987984E-05 + 511 5.1000000000000E+00 1.2072789530947E-07 -5.0138535620232E-07 -9.7963303675111E-07 2.3074713079155E-05 -3.4923770963793E-05 + 512 5.1100000000000E+00 1.1566888815403E-07 -5.1003417395441E-07 -7.5079859467515E-07 2.2675770080200E-05 -4.4760486322959E-05 + 513 5.1200000000000E+00 1.1053476449897E-07 -5.1641620808566E-07 -5.2643499009253E-07 2.2181602754026E-05 -5.3963589399336E-05 + 514 5.1300000000000E+00 1.0534795242303E-07 -5.2058082056512E-07 -3.0746252941532E-07 2.1598620367368E-05 -6.2519932845525E-05 + 515 5.1400000000000E+00 1.0013034217504E-07 -5.2258625559693E-07 -9.4736762266833E-08 2.0933369356196E-05 -7.0418905755270E-05 + 516 5.1500000000000E+00 9.4903200292840E-08 -5.2249898509828E-07 1.1095271674995E-07 2.0192503426535E-05 -7.7653710465784E-05 + 517 5.1600000000000E+00 8.9687089074662E-08 -5.2039303950519E-07 3.0888315660940E-07 1.9382702829006E-05 -8.4211136786075E-05 + 518 5.1700000000000E+00 8.4501796161126E-08 -5.1634934303960E-07 4.9839910739860E-07 1.8510698878800E-05 -9.0086187656359E-05 + 519 5.1800000000000E+00 7.9366268853558E-08 -5.1045503941860E-07 6.7891267465125E-07 1.7583152077293E-05 -9.5288495542508E-05 + 520 5.1900000000000E+00 7.4298553540561E-08 -5.0280280922821E-07 8.4990312509839E-07 1.6607022144777E-05 -9.9807269760031E-05 + 521 5.2000000000000E+00 6.9315745489854E-08 -4.9349020663139E-07 1.0109167972506E-06 1.5589047639492E-05 -1.0365624229057E-04 + 522 5.2100000000000E+00 6.4433943433438E-08 -4.8261899366981E-07 1.1615647837340E-06 1.4536101750107E-05 -1.0668021014405E-04 + 523 5.2200000000000E+00 5.9668209130859E-08 -4.7029447223966E-07 1.3015278698610E-06 1.3453892152803E-05 -1.0925285511019E-04 + 524 5.2300000000000E+00 5.5032536745816E-08 -4.5662484721742E-07 1.4305487981907E-06 1.2348315495650E-05 -1.1149910165614E-04 + 525 5.2400000000000E+00 5.0539827013660E-08 -4.4172059378903E-07 1.5484427978174E-06 1.1226767975738E-05 -1.1430732472086E-04 + 526 5.2500000000000E+00 4.6201866436911E-08 -4.2569382994574E-07 1.6550546441255E-06 1.0093297680912E-05 -1.1586649184300E-04 + 527 5.2600000000000E+00 4.2029314797304E-08 -4.0865772500204E-07 1.7502968651695E-06 8.9534961118780E-06 -1.1501695118054E-04 + 528 5.2700000000000E+00 3.8031697744106E-08 -3.9072579154267E-07 1.8341284850172E-06 7.7992309611824E-06 -1.0900995683392E-04 + 529 5.2800000000000E+00 3.4217404082395E-08 -3.7201175252824E-07 1.9066325567192E-06 6.6602348689109E-06 -1.0248491835833E-04 + 530 5.2900000000000E+00 3.0593689796362E-08 -3.5262868512932E-07 1.9679536930143E-06 5.5640308220428E-06 -1.0089316733208E-04 + 531 5.3000000000000E+00 2.7166687139602E-08 -3.3268922850738E-07 2.0181219384375E-06 4.5726069097233E-06 -1.1021805442650E-04 + 532 5.3100000000000E+00 2.3941417953709E-08 -3.1230257078419E-07 2.0574365285453E-06 3.6121038959968E-06 -1.2634874981982E-04 + 533 5.3200000000000E+00 2.0921812201779E-08 -2.9157487935963E-07 2.0863171113048E-06 2.5291037122300E-06 -1.3758527917053E-04 + 534 5.3300000000000E+00 1.8110731191971E-08 -2.7061008710179E-07 2.1058388218173E-06 1.1788244423796E-06 -1.3497853009327E-04 + 535 5.3400000000000E+00 1.5509994442313E-08 -2.4951248494997E-07 2.1158373087327E-06 -3.8431072736680E-07 -1.1306336162260E-04 + 536 5.3500000000000E+00 1.3120410472121E-08 -2.2838988177477E-07 2.1128716451737E-06 -1.6754946240811E-06 -7.3307074876541E-05 + 537 5.3600000000000E+00 1.0941874891472E-08 -2.0733511564415E-07 2.0950001869168E-06 -2.3705987896701E-06 -2.0350033591651E-05 + 538 5.3700000000000E+00 8.9734583313283E-09 -1.8641995869890E-07 2.0599070667153E-06 -2.2313144538584E-06 3.9644405221822E-05 + 539 5.3800000000000E+00 7.2126244210379E-09 -1.6579380067613E-07 2.0248756086060E-06 -1.7132140881949E-06 6.0272539240771E-05 + 540 5.3900000000000E+00 5.6564366918718E-09 -1.4553950935344E-07 1.9983783174265E-06 -1.2859211183696E-06 1.4941652145019E-05 + 541 5.4000000000000E+00 4.3015605973097E-09 -1.2592464027824E-07 1.9937667421163E-06 -1.2732367372749E-06 -1.3379355671290E-04 + 542 5.4100000000000E+00 3.1437463730403E-09 -1.0655775170044E-07 1.9856189003378E-06 -2.7013231159141E-06 -3.2667057733097E-04 + 543 5.4200000000000E+00 2.1783068178851E-09 -8.7318444614341E-08 1.9518788514054E-06 -6.1438858301921E-06 -5.1139268940989E-04 + 544 5.4300000000000E+00 1.3949513724961E-09 -6.7948180474695E-08 1.8697152868545E-06 -1.2329207577603E-05 -6.2811080105596E-04 + 545 5.4400000000000E+00 7.9315141160048E-10 -4.9319942641602E-08 1.7220815578159E-06 -1.9878033813438E-05 -6.3906672668722E-04 + 546 5.4500000000000E+00 3.6884136016365E-10 -3.2551861409292E-08 1.5013104900347E-06 -2.6893563608503E-05 -5.2608692268020E-04 + 547 5.4600000000000E+00 1.1663926729099E-10 -1.8755959564449E-08 1.2029117031998E-06 -3.1405961147770E-05 -2.7717709114935E-04 + 548 5.4700000000000E+00 7.3220254443294E-12 -8.5481751853887E-09 8.5244932903759E-07 -3.2312837703632E-05 6.5932038219893E-05 + 549 5.4800000000000E+00 -1.4506905674577E-11 -1.8327381617769E-09 5.0673807352928E-07 -2.9781867632440E-05 4.0663620619005E-04 + 550 5.4900000000000E+00 1.1065059939086E-12 1.6293767220058E-09 2.1690987515593E-07 -2.4172365237800E-05 6.5775490910960E-04 + 551 5.5000000000000E+00 7.1957896452494E-12 2.3518542870603E-09 2.9441340774737E-08 -1.6285413000202E-05 7.4067484079938E-04 + 552 5.5100000000000E+00 7.4293793985358E-12 1.5030020061227E-09 -7.2212124956044E-08 -8.0196718629374E-06 6.9033843815550E-04 + 553 5.5200000000000E+00 8.6533695138881E-13 1.1073230934656E-10 -1.0123463780415E-07 -9.7319558313507E-07 5.3589608624898E-04 + 554 5.5300000000000E+00 2.9094155402658E-13 -5.3409833506878E-10 -8.4400018129776E-08 2.8385266121138E-06 3.2828187073061E-04 + 555 5.5400000000000E+00 1.5483874123784E-13 -6.0859023376677E-10 -4.2244187823544E-08 4.0753078363853E-06 1.1388939286389E-04 + 556 5.5500000000000E+00 2.7783393297853E-15 -2.8916942923655E-10 3.1409753513902E-09 3.4327833373741E-06 -6.1834036281783E-05 + 557 5.5600000000000E+00 -3.2674499575917E-13 -3.7603529568553E-11 2.7811752151663E-08 2.0804163866073E-06 -1.5028577091524E-04 + 558 5.5700000000000E+00 -5.5459193516679E-13 3.2451173920012E-11 2.8363711654801E-08 6.8548792024475E-07 -1.5264319251038E-04 + 559 5.5800000000000E+00 -3.3881611106834E-13 3.2628912663700E-11 1.4969941699027E-08 -4.7451193984815E-07 -1.0263777543924E-04 + 560 5.5900000000000E+00 0.0000000000000E+00 3.3767728001276E-12 -1.5146449349685E-10 -1.0794043582871E-06 -3.7823763989778E-05 + 561 5.6000000000000E+00 0.0000000000000E+00 9.4717537816936E-12 -4.4143663816171E-09 -1.0080109000333E-06 4.2437295910045E-06 + 562 5.6100000000000E+00 0.0000000000000E+00 6.9662963351447E-12 -4.1210448793789E-09 -5.4052628710934E-07 2.9369782110673E-05 + 563 5.6200000000000E+00 0.0000000000000E+00 6.4376046665684E-13 -8.4454519955145E-10 4.3906453208343E-08 3.5769618267005E-05 + 564 5.6300000000000E+00 0.0000000000000E+00 -2.1551929639570E-12 4.4574152860536E-11 2.5561755488592E-07 2.9637142361316E-05 + 565 5.6400000000000E+00 0.0000000000000E+00 -2.4855988871580E-12 3.0269239343047E-10 2.4329370313615E-07 1.4933667124808E-05 + 566 5.6500000000000E+00 0.0000000000000E+00 -1.0001719040109E-12 1.9056769714665E-10 9.5252139955905E-08 -1.5924071087034E-06 + 567 5.6600000000000E+00 0.0000000000000E+00 1.4821343005824E-13 8.1242027002945E-11 -1.8517813829540E-08 -1.0717822194258E-05 + 568 5.6700000000000E+00 0.0000000000000E+00 2.7770226048885E-13 8.5577920031169E-11 -4.1863621084831E-08 -1.0419544859972E-05 + 569 5.6800000000000E+00 0.0000000000000E+00 1.8921645101118E-13 4.5526829078417E-11 -3.0421544755365E-08 -5.1597280225100E-06 + 570 5.6900000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -3.7215453959010E-12 -3.3183164470669E-09 1.0926862840118E-06 + 571 5.7000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -2.1005719960218E-11 7.1960930428364E-10 2.5512843889968E-06 + 572 5.7100000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -1.9594589014840E-11 2.1945084948266E-09 2.1582928443099E-06 + 573 5.7200000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -4.9817466165161E-12 1.0578117466502E-09 5.8187815913417E-07 + 574 5.7300000000000E+00 0.0000000000000E+00 0.0000000000000E+00 1.7465650850184E-12 7.5411678426017E-10 -2.1826975260581E-07 + 575 5.7400000000000E+00 0.0000000000000E+00 0.0000000000000E+00 2.5139549233218E-12 7.0412692791175E-10 -3.6224914214192E-07 + 576 5.7500000000000E+00 0.0000000000000E+00 0.0000000000000E+00 1.4190691964767E-12 3.1139892215040E-10 -2.2484137455386E-07 + 577 5.7600000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -4.1845701242275E-14 -8.4479338359746E-11 -2.0837694360313E-08 + 578 5.7700000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -1.3088478506061E-13 -1.9364319184594E-10 7.8288905340933E-09 + 579 5.7800000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -1.1480437022639E-13 -1.5562081533134E-10 1.6871756921309E-08 + 580 5.7900000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -1.9141196533226E-14 -2.4564506180686E-11 7.1371701670775E-09 + 581 5.8000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 1.9250975743002E-11 7.0100500150980E-09 + 582 5.8100000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 2.4572052754407E-11 6.0357710457226E-09 + 583 5.8200000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 1.2523814562574E-11 2.3664629010087E-09 + 584 5.8300000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -6.8751033536732E-13 -9.3582002228989E-10 + 585 5.8400000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -1.7765994132252E-12 -1.7538817581140E-09 + 586 5.8500000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -1.4821184587610E-12 -1.3324356477270E-09 + 587 5.8600000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -2.0443503404030E-13 -1.6381191710057E-10 + 588 5.8700000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 5.0335789862651E-14 1.9424153136281E-10 + 589 5.8800000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 6.5265402948415E-14 2.3622022618044E-10 + 590 5.8900000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 3.4364634209576E-14 1.1985136279837E-10 + 591 5.9000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -7.8061296565361E-12 + 592 5.9100000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -2.0675473604723E-11 + 593 5.9200000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -1.7632119695098E-11 + 594 5.9300000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -3.2663318280309E-12 + 595 5.9400000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 8.3868060024559E-13 + 596 5.9500000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 1.1491600165116E-12 + 597 5.9600000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 6.6541701479568E-13 + 598 5.9700000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -8.1227092968016E-15 + 599 5.9800000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -2.9313981203294E-14 + 600 5.9900000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -2.8026838005393E-14 + 1 0.0000000000000E+00 8.6492087511576E-03 7.5898950798268E+01 1.8182964717041E+04 + 2 1.0000000000000E-02 8.6685331430122E-03 5.7548082370848E+01 1.3844112022512E+04 + 3 2.0000000000000E-02 8.7265246887720E-03 4.3586713328548E+01 1.0610597434208E+04 + 4 3.0000000000000E-02 8.8232384369704E-03 3.2839757225619E+01 8.1612268195679E+03 + 5 4.0000000000000E-02 8.9587658769047E-03 2.4550591844940E+01 6.2914344955091E+03 + 6 5.0000000000000E-02 9.1332345557351E-03 1.8181318747892E+01 4.8599856052453E+03 + 7 6.0000000000000E-02 9.3468075437353E-03 1.3318088324809E+01 3.7624359065834E+03 + 8 7.0000000000000E-02 9.5996827507556E-03 9.6360345233155E+00 2.9200893248911E+03 + 9 8.0000000000000E-02 9.8920920969573E-03 6.8783634318632E+00 2.2731936239226E+03 + 10 9.0000000000000E-02 1.0224300541455E-02 4.8415521791725E+00 1.7761919148744E+03 + 11 1.0000000000000E-01 1.0596604973079E-02 3.3641775581878E+00 1.3942558689869E+03 + 12 1.1000000000000E-01 1.1009332968024E-02 2.3182557500211E+00 1.1007057721649E+03 + 13 1.2000000000000E-01 1.1462841419657E-02 1.6024416906498E+00 8.7507203208413E+02 + 14 1.3000000000000E-01 1.1957515046225E-02 1.1366493180986E+00 7.0163026657095E+02 + 15 1.4000000000000E-01 1.2493764782630E-02 8.5777485969639E-01 5.6828980011358E+02 + 16 1.5000000000000E-01 1.3072026062808E-02 7.1628473524584E-01 4.6574760562645E+02 + 17 1.6000000000000E-01 1.3692756999557E-02 6.7348603737343E-01 3.8684253830092E+02 + 18 1.7000000000000E-01 1.4356436468958E-02 6.9933901406702E-01 3.2606125463045E+02 + 19 1.8000000000000E-01 1.5063562106716E-02 7.7070182241027E-01 2.7915936587647E+02 + 20 1.9000000000000E-01 1.5814648223932E-02 8.6992083583428E-01 2.4287037940507E+02 + 21 2.0000000000000E-01 1.6610223649912E-02 9.8369718922413E-01 2.1468170287545E+02 + 22 2.1000000000000E-01 1.7450829509682E-02 1.1021740368940E+00 1.9266204058085E+02 + 23 2.2000000000000E-01 1.8337016943899E-02 1.2182007197101E+00 1.7532831560770E+02 + 24 2.3000000000000E-01 1.9269344778762E-02 1.3267401671993E+00 1.6154308502927E+02 + 25 2.4000000000000E-01 2.0248377153498E-02 1.4243938149977E+00 1.5043550162417E+02 + 26 2.5000000000000E-01 2.1274681112826E-02 1.5090235409282E+00 1.4134042574400E+02 + 27 2.6000000000000E-01 2.2348824171650E-02 1.5794530552868E+00 1.3375147982320E+02 + 28 2.7000000000000E-01 2.3471371859025E-02 1.6352330425239E+00 1.2728477940860E+02 + 29 2.8000000000000E-01 2.4642885248216E-02 1.6764563128715E+00 1.2165083517203E+02 + 30 2.9000000000000E-01 2.5863918479405E-02 1.7036117651392E+00 1.1663273414796E+02 + 31 3.0000000000000E-01 2.7135016281310E-02 1.7174687334530E+00 1.1206918444468E+02 + 32 3.1000000000000E-01 2.8456711497715E-02 1.7189856176794E+00 1.0784135433519E+02 + 33 3.2000000000000E-01 2.9829522624566E-02 1.7092382559428E+00 1.0386268061360E+02 + 34 3.3000000000000E-01 3.1253951363016E-02 1.6893644320109E+00 1.0007099773270E+02 + 35 3.4000000000000E-01 3.2730480193438E-02 1.6605215144285E+00 9.6422475144848E+01 + 36 3.5000000000000E-01 3.4259569975168E-02 1.6238546966536E+00 9.2886959127906E+01 + 37 3.6000000000000E-01 3.5841657576397E-02 1.5804737229338E+00 8.9444403132058E+01 + 38 3.7000000000000E-01 3.7477153538350E-02 1.5314363547450E+00 8.6082140650899E+01 + 39 3.8000000000000E-01 3.9166439777625E-02 1.4777371531793E+00 8.2792809666863E+01 + 40 3.9000000000000E-01 4.0909867330300E-02 1.4203004222736E+00 7.9572780611711E+01 + 41 4.0000000000000E-01 4.2707754141165E-02 1.3599763805148E+00 7.6420973029725E+01 + 42 4.1000000000000E-01 4.4560382901260E-02 1.2975398090408E+00 7.3337971859465E+01 + 43 4.2000000000000E-01 4.6467998936689E-02 1.2336905723784E+00 7.0325374169284E+01 + 44 4.3000000000000E-01 4.8430808151525E-02 1.1690555272853E+00 6.7385312627638E+01 + 45 4.4000000000000E-01 5.0448975027512E-02 1.1041914327081E+00 6.4520113988549E+01 + 46 4.5000000000000E-01 5.2522620683159E-02 1.0395885532884E+00 6.1732060210401E+01 + 47 4.6000000000000E-01 5.4651820994746E-02 9.7567471361306E-01 5.9023227102674E+01 + 48 4.7000000000000E-01 5.6836604781750E-02 9.1281961318296E-01 5.6395381070225E+01 + 49 4.8000000000000E-01 5.9076952059157E-02 8.5133925500690E-01 5.3849918952442E+01 + 50 4.9000000000000E-01 6.1372792359156E-02 7.9150037554519E-01 5.1387839408900E+01 + 51 5.0000000000000E-01 6.3724003124753E-02 7.3352479185273E-01 4.9009736996539E+01 + 52 5.1000000000000E-01 6.6130408177894E-02 6.7759360437747E-01 4.6715812181533E+01 + 53 5.2000000000000E-01 6.8591776264764E-02 6.2385121192990E-01 4.4505892161115E+01 + 54 5.3000000000000E-01 7.1107819681032E-02 5.7240910966399E-01 4.2379458637858E+01 + 55 5.4000000000000E-01 7.3678192979908E-02 5.2334945217457E-01 4.0335679670512E+01 + 56 5.5000000000000E-01 7.6302491765990E-02 4.7672837258211E-01 3.8373443483562E+01 + 57 5.6000000000000E-01 7.8980251578006E-02 4.3257905521061E-01 3.6491392701015E+01 + 58 5.7000000000000E-01 8.1710946863656E-02 3.9091456455448E-01 3.4687957916735E+01 + 59 5.8000000000000E-01 8.4493990049887E-02 3.5173043699648E-01 3.2961389853995E+01 + 60 5.9000000000000E-01 8.7328730712023E-02 3.1500704444450E-01 3.1309789624407E+01 + 61 6.0000000000000E-01 9.0214454845264E-02 2.8071174091872E-01 2.9731136789464E+01 + 62 6.1000000000000E-01 9.3150384242152E-02 2.4880080431823E-01 2.8223315071130E+01 + 63 6.2000000000000E-01 9.6135675979635E-02 2.1922118627575E-01 2.6784135662581E+01 + 64 6.3000000000000E-01 9.9169422019389E-02 1.9191208328604E-01 2.5411358165286E+01 + 65 6.4000000000000E-01 1.0225064892509E-01 1.6680634226584E-01 2.4102709230998E+01 + 66 6.5000000000000E-01 1.0537831770022E-01 1.4383171344696E-01 2.2855899022410E+01 + 67 6.6000000000000E-01 1.0855132375004E-01 1.2291196308122E-01 2.1668635628383E+01 + 68 6.7000000000000E-01 1.1176849697108E-01 1.0396785789639E-01 2.0538637582135E+01 + 69 6.8000000000000E-01 1.1502860197160E-01 8.6918032624176E-02 1.9463644636048E+01 + 70 6.9000000000000E-01 1.1833033842607E-01 7.1679751256327E-02 1.8441426946850E+01 + 71 7.0000000000000E-01 1.2167234156654E-01 5.8169571995292E-02 1.7469792821346E+01 + 72 7.1000000000000E-01 1.2505318281373E-01 4.6303925171861E-02 1.6546595166693E+01 + 73 7.2000000000000E-01 1.2847137054994E-01 3.5999612715368E-02 1.5669736781484E+01 + 74 7.3000000000000E-01 1.3192535103596E-01 2.7174237094128E-02 1.4837174615052E+01 + 75 7.4000000000000E-01 1.3541350947350E-01 1.9746567001255E-02 1.4046923113154E+01 + 76 7.5000000000000E-01 1.3893417121438E-01 1.3636846449018E-02 1.3297056758700E+01 + 77 7.6000000000000E-01 1.4248560311708E-01 8.7670533567250E-03 1.2585711906897E+01 + 78 7.7000000000000E-01 1.4606601505105E-01 5.0611131745418E-03 1.1911088005111E+01 + 79 7.8000000000000E-01 1.4967356154832E-01 2.4450725792234E-03 1.1271448279079E+01 + 80 7.9000000000000E-01 1.5330634360156E-01 8.4723780763307E-04 1.0665119958934E+01 + 81 8.0000000000000E-01 1.5696241060725E-01 1.9828175920176E-04 1.0090494111331E+01 + 82 8.1000000000000E-01 1.6063976245176E-01 4.3132359808715E-04 9.5460251361205E+00 + 83 8.2000000000000E-01 1.6433635173780E-01 1.4819842182580E-03 9.0302299802279E+00 + 84 8.3000000000000E-01 1.6805008614782E-01 3.2884205983285E-03 8.5416871151734E+00 + 85 8.4000000000000E-01 1.7177883094043E-01 5.7913417659188E-03 8.0790353193568E+00 + 86 8.5000000000000E-01 1.7552041157535E-01 8.9340088117211E-03 7.6409723012677E+00 + 87 8.6000000000000E-01 1.7927261646155E-01 1.2662221139403E-02 7.2262531953980E+00 + 88 8.7000000000000E-01 1.8303319982268E-01 1.6924290907114E-02 6.8336889586412E+00 + 89 8.8000000000000E-01 1.8679988467342E-01 2.1671007407768E-02 6.4621446913872E+00 + 90 8.9000000000000E-01 1.9057036589964E-01 2.6855592946811E-02 6.1105379043249E+00 + 91 9.0000000000000E-01 1.9434231343452E-01 3.2433651605955E-02 5.7778367491090E+00 + 92 9.1000000000000E-01 1.9811337552261E-01 3.8363112127921E-02 5.4630582285084E+00 + 93 9.2000000000000E-01 2.0188118206302E-01 4.4604166019045E-02 5.1652663994001E+00 + 94 9.3000000000000E-01 2.0564334802239E-01 5.1119201842062E-02 4.8835705799775E+00 + 95 9.4000000000000E-01 2.0939747690813E-01 5.7872736559509E-02 4.6171235707807E+00 + 96 9.5000000000000E-01 2.1314116429165E-01 6.4831344687400E-02 4.3651198976060E+00 + 97 9.6000000000000E-01 2.1687200137139E-01 7.1963585928340E-02 4.1267940829897E+00 + 98 9.7000000000000E-01 2.2058757856462E-01 7.9239931871725E-02 3.9014189517697E+00 + 99 9.8000000000000E-01 2.2428548911738E-01 8.6632692275554E-02 3.6883039751864E+00 + 100 9.9000000000000E-01 2.2796333272100E-01 9.4115941378420E-02 3.4867936570778E+00 + 101 1.0000000000000E+00 2.3161871912433E-01 1.0166544463115E-01 3.2962659649382E+00 + 102 1.0100000000000E+00 2.3524927172995E-01 1.0925858618419E-01 3.1161308079278E+00 + 103 1.0200000000000E+00 2.3885263116330E-01 1.1687429741915E-01 2.9458285633342E+00 + 104 1.0300000000000E+00 2.4242645880322E-01 1.2449298676954E-01 2.7848286524845E+00 + 105 1.0400000000000E+00 2.4596844026285E-01 1.3209647103770E-01 2.6326281666718E+00 + 106 1.0500000000000E+00 2.4947628880991E-01 1.3966790837952E-01 2.4887505432976E+00 + 107 1.0600000000000E+00 2.5294774871555E-01 1.4719173309815E-01 2.3527442921161E+00 + 108 1.0700000000000E+00 2.5638059852141E-01 1.5465359235981E-01 2.2241817712071E+00 + 109 1.0800000000000E+00 2.5977265421485E-01 1.6204028492001E-01 2.1026580120808E+00 + 110 1.0900000000000E+00 2.6312177230268E-01 1.6933970192670E-01 1.9877895931406E+00 + 111 1.1000000000000E+00 2.6642585277430E-01 1.7654076984702E-01 1.8792135605717E+00 + 112 1.1100000000000E+00 2.6968284194564E-01 1.8363339554699E-01 1.7765863956070E+00 + 113 1.1200000000000E+00 2.7289073517586E-01 1.9060841353847E-01 1.6795830270181E+00 + 114 1.1300000000000E+00 2.7604757944942E-01 1.9745753539344E-01 1.5878958876029E+00 + 115 1.1400000000000E+00 2.7915147581686E-01 2.0417330131444E-01 1.5012340133797E+00 + 116 1.1500000000000E+00 2.8220058168814E-01 2.1074903383852E-01 1.4193221841530E+00 + 117 1.1600000000000E+00 2.8519311297343E-01 2.1717879364292E-01 1.3419001040841E+00 + 118 1.1700000000000E+00 2.8812734606658E-01 2.2345733741168E-01 1.2687216208781E+00 + 119 1.1800000000000E+00 2.9100161966782E-01 2.2958007771432E-01 1.1995539821900E+00 + 120 1.1900000000000E+00 2.9381433644242E-01 2.3554304483998E-01 1.1341771278493E+00 + 121 1.2000000000000E+00 2.9656396451341E-01 2.4134285052305E-01 1.0723830165083E+00 + 122 1.2100000000000E+00 2.9924903878685E-01 2.4697665348876E-01 1.0139749853329E+00 + 123 1.2200000000000E+00 3.0186816210922E-01 2.5244212673998E-01 9.5876714137103E-01 + 124 1.2300000000000E+00 3.0442000625707E-01 2.5773742649877E-01 9.0658378325825E-01 + 125 1.2400000000000E+00 3.0690331276010E-01 2.6286116270858E-01 8.5725885194928E-01 + 126 1.2500000000000E+00 3.0931689355936E-01 2.6781237099546E-01 8.1063540919539E-01 + 127 1.2600000000000E+00 3.1165963150326E-01 2.7259048597886E-01 7.6656514252476E-01 + 128 1.2700000000000E+00 3.1393048068453E-01 2.7719531581594E-01 7.2490789552332E-01 + 129 1.2800000000000E+00 3.1612846662214E-01 2.8162701785681E-01 6.8553122225633E-01 + 130 1.2900000000000E+00 3.1825268629280E-01 2.8588607528374E-01 6.4830996471684E-01 + 131 1.3000000000000E+00 3.2030230801726E-01 2.8997327460480E-01 6.1312585223548E-01 + 132 1.3100000000000E+00 3.2227657120708E-01 2.9388968387245E-01 5.7986712183515E-01 + 133 1.3200000000000E+00 3.2417478597828E-01 2.9763663150203E-01 5.4842815856452E-01 + 134 1.3300000000000E+00 3.2599633263849E-01 3.0121568557280E-01 5.1870915489450E-01 + 135 1.3400000000000E+00 3.2774066105485E-01 3.0462863350783E-01 4.9061578831091E-01 + 136 1.3500000000000E+00 3.2940728991004E-01 3.0787746204769E-01 4.6405891628342E-01 + 137 1.3600000000000E+00 3.3099580585438E-01 3.1096433745675E-01 4.3895428783485E-01 + 138 1.3700000000000E+00 3.3250586256185E-01 3.1389158593064E-01 4.1522227097430E-01 + 139 1.3800000000000E+00 3.3393717969833E-01 3.1666167420689E-01 3.9278759529188E-01 + 140 1.3900000000000E+00 3.3528954181041E-01 3.1927719041805E-01 3.7157910904115E-01 + 141 1.4000000000000E+00 3.3656279714299E-01 3.2174082526403E-01 3.5152955005700E-01 + 142 1.4100000000000E+00 3.3775685639415E-01 3.2405535361818E-01 3.3257532987198E-01 + 143 1.4200000000000E+00 3.3887169141562E-01 3.2622361671402E-01 3.1465633040322E-01 + 144 1.4300000000000E+00 3.3990733386692E-01 3.2824850508652E-01 2.9771571258554E-01 + 145 1.4400000000000E+00 3.4086387383122E-01 3.3013294245884E-01 2.8169973632637E-01 + 146 1.4500000000000E+00 3.4174145840085E-01 3.3187987077105E-01 2.6655759115582E-01 + 147 1.4600000000000E+00 3.4254029023979E-01 3.3349223654028E-01 2.5224123694274E-01 + 148 1.4700000000000E+00 3.4326062613045E-01 3.3497297872060E-01 2.3870525404797E-01 + 149 1.4800000000000E+00 3.4390277551163E-01 3.3632501819793E-01 2.2590670228983E-01 + 150 1.4900000000000E+00 3.4446709901401E-01 3.3755124901015E-01 2.1380498810759E-01 + 151 1.5000000000000E+00 3.4495400699931E-01 3.3865453133112E-01 2.0236173932613E-01 + 152 1.5100000000000E+00 3.4536395810866E-01 3.3963768620013E-01 1.9154068695073E-01 + 153 1.5200000000000E+00 3.4569745782517E-01 3.4050349192251E-01 1.8130755345361E-01 + 154 1.5300000000000E+00 3.4595505705540E-01 3.4125468201446E-01 1.7162994705420E-01 + 155 1.5400000000000E+00 3.4613735073382E-01 3.4189394452130E-01 1.6247726153933E-01 + 156 1.5500000000000E+00 3.4624497645360E-01 3.4242392250444E-01 1.5382058121764E-01 + 157 1.5600000000000E+00 3.4627861312692E-01 3.4284721547158E-01 1.4563259065107E-01 + 158 1.5700000000000E+00 3.4623897967711E-01 3.4316638151647E-01 1.3788748885345E-01 + 159 1.5800000000000E+00 3.4612683376461E-01 3.4338393993892E-01 1.3056090768738E-01 + 160 1.5900000000000E+00 3.4594297054804E-01 3.4350237413116E-01 1.2362983424536E-01 + 161 1.6000000000000E+00 3.4568822148133E-01 3.4352413453990E-01 1.1707253699184E-01 + 162 1.6100000000000E+00 3.4536345314716E-01 3.4345164154329E-01 1.1086849553548E-01 + 163 1.6200000000000E+00 3.4496956612661E-01 3.4328728811562E-01 1.0499833386165E-01 + 164 1.6300000000000E+00 3.4450749390443E-01 3.4303344218400E-01 9.9443756900674E-02 + 165 1.6400000000000E+00 3.4397820180889E-01 3.4269244861533E-01 9.4187490311701E-02 + 166 1.6500000000000E+00 3.4338268598468E-01 3.4226663079957E-01 8.9213223366238E-02 + 167 1.6600000000000E+00 3.4272197239719E-01 3.4175829182042E-01 8.4505554819492E-02 + 168 1.6700000000000E+00 3.4199711586584E-01 3.4116971522471E-01 8.0049941658134E-02 + 169 1.6800000000000E+00 3.4120919912423E-01 3.4050316541689E-01 7.5832650612780E-02 + 170 1.6900000000000E+00 3.4035933190408E-01 3.3976088771597E-01 7.1840712322422E-02 + 171 1.7000000000000E+00 3.3944865004038E-01 3.3894510811885E-01 6.8061878037022E-02 + 172 1.7100000000000E+00 3.3847831459434E-01 3.3805803281712E-01 6.4484578743844E-02 + 173 1.7200000000000E+00 3.3744951099112E-01 3.3710184751499E-01 6.1097886603064E-02 + 174 1.7300000000000E+00 3.3636344816882E-01 3.3607871659427E-01 5.7891478578897E-02 + 175 1.7400000000000E+00 3.3522135773554E-01 3.3499078216898E-01 5.4855602153993E-02 + 176 1.7500000000000E+00 3.3402449313096E-01 3.3384016306818E-01 5.1981043017084E-02 + 177 1.7600000000000E+00 3.3277412878922E-01 3.3262895378089E-01 4.9259094616739E-02 + 178 1.7700000000000E+00 3.3147155929974E-01 3.3135922339175E-01 4.6681529477529E-02 + 179 1.7800000000000E+00 3.3011809856286E-01 3.3003301453190E-01 4.4240572178815E-02 + 180 1.7900000000000E+00 3.2871507893744E-01 3.2865234236423E-01 4.1928873900508E-02 + 181 1.8000000000000E+00 3.2726385037730E-01 3.2721919361862E-01 3.9739488444602E-02 + 182 1.8100000000000E+00 3.2576577955429E-01 3.2573552568871E-01 3.7665849645754E-02 + 183 1.8200000000000E+00 3.2422224896540E-01 3.2420326579859E-01 3.5701750088761E-02 + 184 1.8300000000000E+00 3.2263465602195E-01 3.2262431024507E-01 3.3841321055241E-02 + 185 1.8400000000000E+00 3.2100441212181E-01 3.2100052371865E-01 3.2079013626260E-02 + 186 1.8500000000000E+00 3.1933294170812E-01 3.1933373870482E-01 3.0409580871907E-02 + 187 1.8600000000000E+00 3.1762168130647E-01 3.1762575496524E-01 2.8828061062920E-02 + 188 1.8700000000000E+00 3.1587207852599E-01 3.1587833909753E-01 2.7329761843389E-02 + 189 1.8800000000000E+00 3.1408559102910E-01 3.1409322417139E-01 2.5910245307306E-02 + 190 1.8900000000000E+00 3.1226368548404E-01 3.1227210943794E-01 2.4565313925234E-02 + 191 1.9000000000000E+00 3.1040783648594E-01 3.1041666010880E-01 2.3290997270698E-02 + 192 1.9100000000000E+00 3.0851952543018E-01 3.0852850720111E-01 2.2083539499048E-02 + 193 1.9200000000000E+00 3.0660023944030E-01 3.0660924744446E-01 2.0939387534454E-02 + 194 1.9300000000000E+00 3.0465147007379E-01 3.0466044324562E-01 1.9855179923461E-02 + 195 1.9400000000000E+00 3.0267470801257E-01 3.0268362270695E-01 1.8827736316099E-02 + 196 1.9500000000000E+00 3.0067143153747E-01 3.0068027969450E-01 1.7854047537942E-02 + 197 1.9600000000000E+00 2.9864309427517E-01 2.9865187395181E-01 1.6931266218772E-02 + 198 1.9700000000000E+00 2.9659112090076E-01 2.9659983125569E-01 1.6056697945629E-02 + 199 1.9800000000000E+00 2.9451690392460E-01 2.9452554361037E-01 1.5227792909917E-02 + 200 1.9900000000000E+00 2.9242180152949E-01 2.9243036947658E-01 1.4442138020170E-02 + 201 2.0000000000000E+00 2.9030713851166E-01 2.9031563403231E-01 1.3697449453738E-02 + 202 2.0100000000000E+00 2.8817420715610E-01 2.8818262946231E-01 1.2991565622273E-02 + 203 2.0200000000000E+00 2.8602426686199E-01 2.8603261527345E-01 1.2322440527402E-02 + 204 2.0300000000000E+00 2.8385854473914E-01 2.8386681863331E-01 1.1688137484384E-02 + 205 2.0400000000000E+00 2.8167823591561E-01 2.8168643472961E-01 1.1086823192846E-02 + 206 2.0500000000000E+00 2.7948450391913E-01 2.7949262714808E-01 1.0516762134925E-02 + 207 2.0600000000000E+00 2.7727848107219E-01 2.7728652826692E-01 9.9763112823504E-03 + 208 2.0700000000000E+00 2.7506126890062E-01 2.7506923966567E-01 9.4639150949990E-03 + 209 2.0800000000000E+00 2.7283393855527E-01 2.7284183254690E-01 8.9781007945424E-03 + 210 2.0900000000000E+00 2.7059753124470E-01 2.7060534816893E-01 8.5174738977439E-03 + 211 2.1000000000000E+00 2.6835305867751E-01 2.6836079828826E-01 8.0807139947922E-03 + 212 2.1100000000000E+00 2.6610150351290E-01 2.6610916561015E-01 7.6665707590124E-03 + 213 2.1200000000000E+00 2.6384381981822E-01 2.6385140424620E-01 7.2738601749955E-03 + 214 2.1300000000000E+00 2.6158093353228E-01 2.6158844017775E-01 6.9014609729602E-03 + 215 2.1400000000000E+00 2.5931374293343E-01 2.5932117172396E-01 6.5483112578863E-03 + 216 2.1500000000000E+00 2.5704311911137E-01 2.5705047001371E-01 6.2134053225235E-03 + 217 2.1600000000000E+00 2.5476990644190E-01 2.5477717946035E-01 5.8957906341206E-03 + 218 2.1700000000000E+00 2.5249492306362E-01 2.5250211823848E-01 5.5945649852098E-03 + 219 2.1800000000000E+00 2.5021896135599E-01 2.5022607876204E-01 5.3088737993699E-03 + 220 2.1900000000000E+00 2.4794278841800E-01 2.4794982816303E-01 5.0379075833817E-03 + 221 2.2000000000000E+00 2.4566714654678E-01 2.4567410877014E-01 4.7808995176799E-03 + 222 2.2100000000000E+00 2.4339275371562E-01 2.4339963858684E-01 4.5371231774870E-03 + 223 2.2200000000000E+00 2.4112030405089E-01 2.4112711176832E-01 4.3058903774138E-03 + 224 2.2300000000000E+00 2.3885046830728E-01 2.3885719909678E-01 4.0865491327388E-03 + 225 2.2400000000000E+00 2.3658389434101E-01 2.3659054845471E-01 3.8784817309127E-03 + 226 2.2500000000000E+00 2.3432120758061E-01 2.3432778529561E-01 3.6811029072740E-03 + 227 2.2600000000000E+00 2.3206301149474E-01 2.3206951311198E-01 3.4938581192347E-03 + 228 2.2700000000000E+00 2.2980988805693E-01 2.2981631389999E-01 3.3162219135516E-03 + 229 2.2800000000000E+00 2.2756239820675E-01 2.2756874862074E-01 3.1476963815483E-03 + 230 2.2900000000000E+00 2.2532108230721E-01 2.2532735765770E-01 2.9878096975173E-03 + 231 2.3000000000000E+00 2.2308646059812E-01 2.2309266127006E-01 2.8361147357403E-03 + 232 2.3100000000000E+00 2.2085903364511E-01 2.2086516004182E-01 2.6921877618321E-03 + 233 2.3200000000000E+00 2.1863928278419E-01 2.1864533532638E-01 2.5556271943395E-03 + 234 2.3300000000000E+00 2.1642767056156E-01 2.1643364968637E-01 2.4260524327900E-03 + 235 2.3400000000000E+00 2.1422464116854E-01 2.1423054732864E-01 2.3031027485747E-03 + 236 2.3500000000000E+00 2.1203062087146E-01 2.1203645453413E-01 2.1864362352136E-03 + 237 2.3600000000000E+00 2.0984601843631E-01 2.0985178008258E-01 2.0757288148054E-03 + 238 2.3700000000000E+00 2.0767122554805E-01 2.0767691567190E-01 1.9706732976080E-03 + 239 2.3800000000000E+00 2.0550661722452E-01 2.0551223633207E-01 1.8709784918695E-03 + 240 2.3900000000000E+00 2.0335255222473E-01 2.0335810083342E-01 1.7763683611597E-03 + 241 2.4000000000000E+00 2.0120937345147E-01 2.0121485208937E-01 1.6865812266638E-03 + 242 2.4100000000000E+00 1.9907740834824E-01 1.9908281755331E-01 1.6013690120056E-03 + 243 2.4200000000000E+00 1.9695696929032E-01 1.9696230960970E-01 1.5204965282645E-03 + 244 2.4300000000000E+00 1.9484835396996E-01 1.9485362595933E-01 1.4437407970509E-03 + 245 2.4400000000000E+00 1.9275184577566E-01 1.9275704999855E-01 1.3708904095870E-03 + 246 2.4500000000000E+00 1.9066771416544E-01 1.9067285119265E-01 1.3017449198285E-03 + 247 2.4600000000000E+00 1.8859621503411E-01 1.8860128544311E-01 1.2361142698054E-03 + 248 2.4700000000000E+00 1.8653759107451E-01 1.8654259544884E-01 1.1738182454607E-03 + 249 2.4800000000000E+00 1.8449207213266E-01 1.8449701106139E-01 1.1146859613332E-03 + 250 2.4900000000000E+00 1.8245987555686E-01 1.8246474963406E-01 1.0585553725257E-03 + 251 2.5000000000000E+00 1.8044120654067E-01 1.8044601636489E-01 1.0052728125221E-03 + 252 2.5100000000000E+00 1.7843625845984E-01 1.7844100463363E-01 9.5469255544837E-04 + 253 2.5200000000000E+00 1.7644521320313E-01 1.7644989633256E-01 9.0667640145835E-04 + 254 2.5300000000000E+00 1.7446824149708E-01 1.7447286219130E-01 8.6109328403189E-04 + 255 2.5400000000000E+00 1.7250550322472E-01 1.7251006209548E-01 8.1781889799970E-04 + 256 2.5500000000000E+00 1.7055714773821E-01 1.7056164539951E-01 7.7673534717242E-04 + 257 2.5600000000000E+00 1.6862331416556E-01 1.6862775123320E-01 7.3773081055709E-04 + 258 2.5700000000000E+00 1.6670413171125E-01 1.6670850880246E-01 7.0069922614999E-04 + 259 2.5800000000000E+00 1.6479971995101E-01 1.6480403768411E-01 6.6553999136024E-04 + 260 2.5900000000000E+00 1.6291018912066E-01 1.6291444811467E-01 6.3215767920583E-04 + 261 2.6000000000000E+00 1.6103564039903E-01 1.6103984127336E-01 6.0046176941822E-04 + 262 2.6100000000000E+00 1.5917616618516E-01 1.5918030955926E-01 5.7036639366354E-04 + 263 2.6200000000000E+00 1.5733185036961E-01 1.5733593686270E-01 5.4179009415273E-04 + 264 2.6300000000000E+00 1.5550276860017E-01 1.5550679883093E-01 5.1465559489950E-04 + 265 2.6400000000000E+00 1.5368898854180E-01 1.5369296312808E-01 4.8888958496841E-04 + 266 2.6500000000000E+00 1.5189057013102E-01 1.5189448968960E-01 4.6442251309282E-04 + 267 2.6600000000000E+00 1.5010756582472E-01 1.5011143097102E-01 4.4118839302322E-04 + 268 2.6700000000000E+00 1.4834002084345E-01 1.4834383219132E-01 4.1912461907058E-04 + 269 2.6800000000000E+00 1.4658797340938E-01 1.4659173157086E-01 3.9817179129826E-04 + 270 2.6900000000000E+00 1.4485145497877E-01 1.4485516056385E-01 3.7827354983077E-04 + 271 2.7000000000000E+00 1.4313049046920E-01 1.4313414408564E-01 3.5937641783087E-04 + 272 2.7100000000000E+00 1.4142509848158E-01 1.4142870073473E-01 3.4142965266279E-04 + 273 2.7200000000000E+00 1.3973529151702E-01 1.3973884300955E-01 3.2438510481204E-04 + 274 2.7300000000000E+00 1.3806107618848E-01 1.3806457752030E-01 3.0819708417385E-04 + 275 2.7400000000000E+00 1.3640245342758E-01 1.3640590519561E-01 2.9282223328736E-04 + 276 2.7500000000000E+00 1.3475941868631E-01 1.3476282148435E-01 2.7821940717982E-04 + 277 2.7600000000000E+00 1.3313196213399E-01 1.3313531655255E-01 2.6434955946258E-04 + 278 2.7700000000000E+00 1.3152006884929E-01 1.3152337547546E-01 2.5117563433755E-04 + 279 2.7800000000000E+00 1.2992371900767E-01 1.2992697842499E-01 2.3866246423091E-04 + 280 2.7900000000000E+00 1.2834288806407E-01 1.2834610085239E-01 2.2677667272901E-04 + 281 2.8000000000000E+00 1.2677754693106E-01 1.2678071366643E-01 2.1548658255726E-04 + 282 2.8100000000000E+00 1.2522766215246E-01 1.2523078340703E-01 2.0476212833674E-04 + 283 2.8200000000000E+00 1.2369319607263E-01 1.2369627241451E-01 1.9457477385074E-04 + 284 2.8300000000000E+00 1.2217410700125E-01 1.2217713899448E-01 1.8489743361288E-04 + 285 2.8400000000000E+00 1.2067034937403E-01 1.2067333757841E-01 1.7570439848371E-04 + 286 2.8500000000000E+00 1.1918187390902E-01 1.1918481888008E-01 1.6697126514242E-04 + 287 2.8600000000000E+00 1.1770862775897E-01 1.1771153004787E-01 1.5867486920885E-04 + 288 2.8700000000000E+00 1.1625055465953E-01 1.1625341481299E-01 1.5079322181272E-04 + 289 2.8800000000000E+00 1.1480759507356E-01 1.1481041363381E-01 1.4330544945397E-04 + 290 2.8900000000000E+00 1.1337968633152E-01 1.1338246383620E-01 1.3619173695401E-04 + 291 2.9000000000000E+00 1.1196676276800E-01 1.1196949975016E-01 1.2943327336135E-04 + 292 2.9100000000000E+00 1.1056875585460E-01 1.1057145284259E-01 1.2301220064343E-04 + 293 2.9200000000000E+00 1.0918559432905E-01 1.0918825184651E-01 1.1691156502041E-04 + 294 2.9300000000000E+00 1.0781720432080E-01 1.0781982288660E-01 1.1111527081530E-04 + 295 2.9400000000000E+00 1.0646350947302E-01 1.0646608960125E-01 1.0560803666787E-04 + 296 2.9500000000000E+00 1.0512443106127E-01 1.0512697326116E-01 1.0037535401539E-04 + 297 2.9600000000000E+00 1.0379988810862E-01 1.0380239288455E-01 9.5403447698121E-05 + 298 2.9700000000000E+00 1.0248979749763E-01 1.0249226534908E-01 9.0679238597210E-05 + 299 2.9800000000000E+00 1.0119407407897E-01 1.0119650550052E-01 8.6190308190311E-05 + 300 2.9900000000000E+00 9.9912630776958E-02 9.9915026258251E-02 8.1924864925126E-05 + 301 3.0000000000000E+00 9.8645378691939E-02 9.8647738717675E-02 7.7871712325860E-05 + 302 3.0100000000000E+00 9.7392227199670E-02 9.7394552249588E-02 7.4020218726139E-05 + 303 3.0200000000000E+00 9.6153084047721E-02 9.6155374596594E-02 7.0360288565758E-05 + 304 3.0300000000000E+00 9.4927855448992E-02 9.4930111966617E-02 6.6882335147142E-05 + 305 3.0400000000000E+00 9.3716446172386E-02 9.3718669123586E-02 6.3577254797059E-05 + 306 3.0500000000000E+00 9.2518759630724E-02 9.2520949475343E-02 6.0436402344879E-05 + 307 3.0600000000000E+00 9.1334697965950E-02 9.1336855158857E-02 5.7451567859222E-05 + 308 3.0700000000000E+00 9.0164162131697E-02 9.0166287122788E-02 5.4614954574284E-05 + 309 3.0800000000000E+00 8.9007051973273E-02 8.9009145207479E-02 5.1919157942416E-05 + 310 3.0900000000000E+00 8.7863266305124E-02 8.7865328222422E-02 4.9357145762122E-05 + 311 3.1000000000000E+00 8.6732702985847E-02 8.6734734021266E-02 4.6922239314061E-05 + 312 3.1100000000000E+00 8.5615258990793E-02 8.5617259574430E-02 4.4608095469051E-05 + 313 3.1200000000000E+00 8.4510830482330E-02 8.4512801039365E-02 4.2408689699349E-05 + 314 3.1300000000000E+00 8.3419312877827E-02 8.3421253828538E-02 4.0318299966167E-05 + 315 3.1400000000000E+00 8.2340600915401E-02 8.2342512675184E-02 3.8331491420027E-05 + 316 3.1500000000000E+00 8.1274588717492E-02 8.1276471696879E-02 3.6443101888028E-05 + 317 3.1600000000000E+00 8.0221169852320E-02 8.0223024457001E-02 3.4648228094713E-05 + 318 3.1700000000000E+00 7.9180237393269E-02 7.9182064024117E-02 3.2942212588621E-05 + 319 3.1800000000000E+00 7.8151683976265E-02 7.8153483029355E-02 3.1320631331448E-05 + 320 3.1900000000000E+00 7.7135401855180E-02 7.7137173721819E-02 2.9779281919950E-05 + 321 3.2000000000000E+00 7.6131282955329E-02 7.6133028022083E-02 2.8314172406455E-05 + 322 3.2100000000000E+00 7.5139218925101E-02 7.5140937573826E-02 2.6921510686753E-05 + 323 3.2200000000000E+00 7.4159101185770E-02 7.4160793793623E-02 2.5597694428801E-05 + 324 3.2300000000000E+00 7.3190820979547E-02 7.3192487919005E-02 2.4339301510295E-05 + 325 3.2400000000000E+00 7.2234269415895E-02 7.2235911054819E-02 2.3143080944821E-05 + 326 3.2500000000000E+00 7.1289337516180E-02 7.1290954217866E-02 2.2005944264514E-05 + 327 3.2600000000000E+00 7.0355916256684E-02 7.0357508379867E-02 2.0924957344050E-05 + 328 3.2700000000000E+00 6.9433896610027E-02 6.9435464508911E-02 1.9897332634334E-05 + 329 3.2800000000000E+00 6.8523169585050E-02 6.8524713609344E-02 1.8920421794749E-05 + 330 3.2900000000000E+00 6.7623626265185E-02 6.7625146760142E-02 1.7991708693246E-05 + 331 3.3000000000000E+00 6.6735157845368E-02 6.6736655151821E-02 1.7108802766288E-05 + 332 3.3100000000000E+00 6.5857655667533E-02 6.5859130121923E-02 1.6269432709198E-05 + 333 3.3200000000000E+00 6.4991011254704E-02 6.4992463189126E-02 1.5471440491334E-05 + 334 3.3300000000000E+00 6.4135116343768E-02 6.4136546086001E-02 1.4712775668177E-05 + 335 3.3400000000000E+00 6.3289862916912E-02 6.3291270790461E-02 1.3991489986547E-05 + 336 3.3500000000000E+00 6.2455143231814E-02 6.2456529555946E-02 1.3305732256767E-05 + 337 3.3600000000000E+00 6.1630849850576E-02 6.1632214940359E-02 1.2653743489276E-05 + 338 3.3700000000000E+00 6.0816875667478E-02 6.0818219833817E-02 1.2033852271368E-05 + 339 3.3800000000000E+00 6.0013113935542E-02 6.0014437485223E-02 1.1444470382422E-05 + 340 3.3900000000000E+00 5.9219458291989E-02 5.9220761527713E-02 1.0884088625271E-05 + 341 3.4000000000000E+00 5.8435802782572E-02 5.8437086002998E-02 1.0351272872557E-05 + 342 3.4100000000000E+00 5.7662041884860E-02 5.7663305384641E-02 9.8446603077523E-06 + 343 3.4200000000000E+00 5.6898070530467E-02 5.6899314600295E-02 9.3629558599003E-06 + 344 3.4300000000000E+00 5.6143784126295E-02 5.6145009052934E-02 8.9049288138097E-06 + 345 3.4400000000000E+00 5.5399078574778E-02 5.5400284641110E-02 8.4694095946946E-06 + 346 3.4500000000000E+00 5.4663850293194E-02 5.4665037778257E-02 8.0552867111009E-06 + 347 3.4600000000000E+00 5.3937996232052E-02 5.3939165411079E-02 7.6615038548037E-06 + 348 3.4700000000000E+00 5.3221413892587E-02 5.3222565037048E-02 7.2870571436462E-06 + 349 3.4800000000000E+00 5.2514001343387E-02 5.2515134721028E-02 6.9309925055063E-06 + 350 3.4900000000000E+00 5.1815657236186E-02 5.1816773111069E-02 6.5924031914947E-06 + 351 3.5000000000000E+00 5.1126280820841E-02 5.1127379453386E-02 6.2704274159069E-06 + 352 3.5100000000000E+00 5.0445771959520E-02 5.0446853606544E-02 5.9642461131645E-06 + 353 3.5200000000000E+00 4.9774031140130E-02 4.9775096054887E-02 5.6730808084641E-06 + 354 3.5300000000000E+00 4.9110959488997E-02 4.9112007921218E-02 5.3961915944845E-06 + 355 3.5400000000000E+00 4.8456458782839E-02 4.8457490978771E-02 5.1328752099624E-06 + 356 3.5500000000000E+00 4.7810431460034E-02 4.7811447662483E-02 4.8824632145601E-06 + 357 3.5600000000000E+00 4.7172780631225E-02 4.7173781079593E-02 4.6443202548681E-06 + 358 3.5700000000000E+00 4.6543410089265E-02 4.6544395019590E-02 4.4178424179596E-06 + 359 3.5800000000000E+00 4.5922224318541E-02 4.5923193963535E-02 4.2024556663651E-06 + 360 3.5900000000000E+00 4.5309128503676E-02 4.5310083092768E-02 3.9976143527556E-06 + 361 3.6000000000000E+00 4.4704028537653E-02 4.4704968297026E-02 3.8027998072763E-06 + 362 3.6100000000000E+00 4.4106831029361E-02 4.4107756181990E-02 3.6175189975130E-06 + 363 3.6200000000000E+00 4.3517443310591E-02 4.3518354076281E-02 3.4413032532923E-06 + 364 3.6300000000000E+00 4.2935773442493E-02 4.2936670037921E-02 3.2737070575008E-06 + 365 3.6400000000000E+00 4.2361730221527E-02 4.2362612860278E-02 3.1143068951474E-06 + 366 3.6500000000000E+00 4.1795223184906E-02 4.1796092077510E-02 2.9627001618242E-06 + 367 3.6600000000000E+00 4.1236162615559E-02 4.1237017969531E-02 2.8185041251779E-06 + 368 3.6700000000000E+00 4.0684459546633E-02 4.0685301566508E-02 2.6813549392953E-06 + 369 3.6800000000000E+00 4.0140025765536E-02 4.0140854652910E-02 2.5509067076385E-06 + 370 3.6900000000000E+00 3.9602773817558E-02 3.9603589771122E-02 2.4268305929457E-06 + 371 3.7000000000000E+00 3.9072617009062E-02 3.9073420224638E-02 2.3088139717153E-06 + 372 3.7100000000000E+00 3.8549469410275E-02 3.8550260080855E-02 2.1965596302644E-06 + 373 3.7200000000000E+00 3.8033245857690E-02 3.8034024173471E-02 2.0897850017968E-06 + 374 3.7300000000000E+00 3.7523861956088E-02 3.7524628104509E-02 1.9882214402170E-06 + 375 3.7400000000000E+00 3.7021234080203E-02 3.7021988245979E-02 1.8916135316240E-06 + 376 3.7500000000000E+00 3.6525279376031E-02 3.6526021741189E-02 1.7997184385230E-06 + 377 3.7600000000000E+00 3.6035915761805E-02 3.6036646505719E-02 1.7123052780438E-06 + 378 3.7700000000000E+00 3.5553061928648E-02 3.5553781228074E-02 1.6291545300975E-06 + 379 3.7800000000000E+00 3.5076637340907E-02 3.5077345370017E-02 1.5500574755729E-06 + 380 3.7900000000000E+00 3.4606562236193E-02 3.4607259166610E-02 1.4748156622675E-06 + 381 3.8000000000000E+00 3.4142757625127E-02 3.4143443625958E-02 1.4032403971909E-06 + 382 3.8100000000000E+00 3.3685145290813E-02 3.3685820528682E-02 1.3351522646325E-06 + 383 3.8200000000000E+00 3.3233647788036E-02 3.3234312427118E-02 1.2703806673254E-06 + 384 3.8300000000000E+00 3.2788188442209E-02 3.2788842644262E-02 1.2087633914768E-06 + 385 3.8400000000000E+00 3.2348691348070E-02 3.2349335272470E-02 1.1501461922672E-06 + 386 3.8500000000000E+00 3.1915081368144E-02 3.1915715171915E-02 1.0943824008729E-06 + 387 3.8600000000000E+00 3.1487284130977E-02 3.1487907968822E-02 1.0413325503663E-06 + 388 3.8700000000000E+00 3.1065226029150E-02 3.1065840053484E-02 9.9086402043774E-07 + 389 3.8800000000000E+00 3.0648834217082E-02 3.0649438578065E-02 9.4285069982031E-07 + 390 3.8900000000000E+00 3.0238036608644E-02 3.0238631454208E-02 8.9717266504237E-07 + 391 3.9000000000000E+00 2.9832761874563E-02 2.9833347350445E-02 8.5371587577945E-07 + 392 3.9100000000000E+00 2.9432939439659E-02 2.9433515689431E-02 8.1237188448729E-07 + 393 3.9200000000000E+00 2.9038499479893E-02 2.9039066644992E-02 7.7303756118331E-07 + 394 3.9300000000000E+00 2.8649372919261E-02 2.8649931139018E-02 7.3561483128991E-07 + 395 3.9400000000000E+00 2.8265491426512E-02 2.8266040838182E-02 7.0001042674489E-07 + 396 3.9500000000000E+00 2.7886787411726E-02 2.7887328150516E-02 6.6613564944499E-07 + 397 3.9600000000000E+00 2.7513194022738E-02 2.7513726221838E-02 6.3390614608614E-07 + 398 3.9700000000000E+00 2.7144645141429E-02 2.7145168932036E-02 6.0324169468708E-07 + 399 3.9800000000000E+00 2.6781075379878E-02 2.6781590891228E-02 5.7406600101568E-07 + 400 3.9900000000000E+00 2.6422420076393E-02 2.6422927435786E-02 5.4630650566048E-07 + 401 4.0000000000000E+00 2.6068615291419E-02 2.6069114624249E-02 5.1989420026051E-07 + 402 4.0100000000000E+00 2.5719597803339E-02 2.5720089233118E-02 4.9476345293333E-07 + 403 4.0200000000000E+00 2.5375305104155E-02 2.5375788752543E-02 4.7085184246652E-07 + 404 4.0300000000000E+00 2.5035675395082E-02 2.5036151381909E-02 4.4810000034125E-07 + 405 4.0400000000000E+00 2.4700647582032E-02 2.4701116025328E-02 4.2645146103968E-07 + 406 4.0500000000000E+00 2.4370161271016E-02 2.4370622287036E-02 4.0585251925850E-07 + 407 4.0600000000000E+00 2.4044156763456E-02 2.4044610466704E-02 3.8625209450330E-07 + 408 4.0700000000000E+00 2.3722575051418E-02 2.3723021554673E-02 3.6760160225644E-07 + 409 4.0800000000000E+00 2.3405357812768E-02 2.3405797227107E-02 3.4985483136583E-07 + 410 4.0900000000000E+00 2.3092447406253E-02 2.3092879841079E-02 3.3296782780780E-07 + 411 4.1000000000000E+00 2.2783786866526E-02 2.2784212429590E-02 3.1689878375996E-07 + 412 4.1100000000000E+00 2.2479319899096E-02 2.2479738696521E-02 3.0160793250386E-07 + 413 4.1200000000000E+00 2.2178990875226E-02 2.2179403011531E-02 2.8705744830267E-07 + 414 4.1300000000000E+00 2.1882744826783E-02 2.1883150404905E-02 2.7321135121187E-07 + 415 4.1400000000000E+00 2.1590527441022E-02 2.1590926562341E-02 2.6003541676262E-07 + 416 4.1500000000000E+00 2.1302285055342E-02 2.1302677819701E-02 2.4749708979052E-07 + 417 4.1600000000000E+00 2.1017964651987E-02 2.1018351157719E-02 2.3556540280888E-07 + 418 4.1700000000000E+00 2.0737513852713E-02 2.0737894196659E-02 2.2421089819072E-07 + 419 4.1800000000000E+00 2.0460880913422E-02 2.0461255190957E-02 2.1340555422789E-07 + 420 4.1900000000000E+00 2.0188014718767E-02 2.0188383023808E-02 2.0312271494487E-07 + 421 4.2000000000000E+00 1.9918864776712E-02 1.9919227201745E-02 1.9333702313174E-07 + 422 4.2100000000000E+00 1.9653381213079E-02 1.9653737849188E-02 1.8402435691869E-07 + 423 4.2200000000000E+00 1.9391514766069E-02 1.9391865702959E-02 1.7516176928909E-07 + 424 4.2300000000000E+00 1.9133216780774E-02 1.9133562106792E-02 1.6672743060822E-07 + 425 4.2400000000000E+00 1.8878439203664E-02 1.8878779005810E-02 1.5870057407781E-07 + 426 4.2500000000000E+00 1.8627134577058E-02 1.8627468941007E-02 1.5106144367063E-07 + 427 4.2600000000000E+00 1.8379256033584E-02 1.8379585043706E-02 1.4379124482562E-07 + 428 4.2700000000000E+00 1.8134757290631E-02 1.8135081030012E-02 1.3687209743214E-07 + 429 4.2800000000000E+00 1.7893592644801E-02 1.7893911195259E-02 1.3028699112900E-07 + 430 4.2900000000000E+00 1.7655716966346E-02 1.7656030408453E-02 1.2401974291508E-07 + 431 4.3000000000000E+00 1.7421085693613E-02 1.7421394106711E-02 1.1805495665163E-07 + 432 4.3100000000000E+00 1.7189654827483E-02 1.7189958289703E-02 1.1237798471560E-07 + 433 4.3200000000000E+00 1.6961380925816E-02 1.6961679514098E-02 1.0697489145780E-07 + 434 4.3300000000000E+00 1.6736221097902E-02 1.6736514888009E-02 1.0183241841034E-07 + 435 4.3400000000000E+00 1.6514132998911E-02 1.6514422065450E-02 9.6937951342357E-08 + 436 4.3500000000000E+00 1.6295074824361E-02 1.6295359240798E-02 9.2279488750742E-08 + 437 4.3600000000000E+00 1.6079005304590E-02 1.6079285143269E-02 8.7845612017753E-08 + 438 4.3700000000000E+00 1.5865883699241E-02 1.5866159031398E-02 8.3625457011854E-08 + 439 4.3800000000000E+00 1.5655669791763E-02 1.5655940687546E-02 7.9608687003378E-08 + 440 4.3900000000000E+00 1.5448323883923E-02 1.5448590412407E-02 7.5785467027218E-08 + 441 4.4000000000000E+00 1.5243806790339E-02 1.5244069019540E-02 7.2146439393492E-08 + 442 4.4100000000000E+00 1.5042079833028E-02 1.5042337829921E-02 6.8682700431664E-08 + 443 4.4200000000000E+00 1.4843104835972E-02 1.4843358666508E-02 6.5385778426718E-08 + 444 4.4300000000000E+00 1.4646844119713E-02 1.4647093848831E-02 6.2247612525937E-08 + 445 4.4400000000000E+00 1.4453260495959E-02 1.4453506187603E-02 5.9260532774727E-08 + 446 4.4500000000000E+00 1.4262317262220E-02 1.4262558979355E-02 5.6417241088931E-08 + 447 4.4600000000000E+00 1.4073978196470E-02 1.4074216001093E-02 5.3710793124164E-08 + 448 4.4700000000000E+00 1.3888207551825E-02 1.3888441504986E-02 5.1134581117242E-08 + 449 4.4800000000000E+00 1.3704970051262E-02 1.3705200213073E-02 4.8682317473380E-08 + 450 4.4900000000000E+00 1.3524230882353E-02 1.3524457312002E-02 4.6348019198285E-08 + 451 4.5000000000000E+00 1.3345955692032E-02 1.3346178447801E-02 4.4125993119257E-08 + 452 4.5100000000000E+00 1.3170110581395E-02 1.3170329720671E-02 4.2010821752583E-08 + 453 4.5200000000000E+00 1.2996662100525E-02 1.2996877679813E-02 3.9997349931294E-08 + 454 4.5300000000000E+00 1.2825577243351E-02 1.2825789318289E-02 3.8080672057941E-08 + 455 4.5400000000000E+00 1.2656823442537E-02 1.2657032067909E-02 3.6256119953256E-08 + 456 4.5500000000000E+00 1.2490368564408E-02 1.2490573794154E-02 3.4519251359877E-08 + 457 4.5600000000000E+00 1.2326180903902E-02 1.2326382791135E-02 3.2865838945726E-08 + 458 4.5700000000000E+00 1.2164229179565E-02 1.2164427776581E-02 3.1291859862154E-08 + 459 4.5800000000000E+00 1.2004482528570E-02 1.2004677886863E-02 2.9793485848712E-08 + 460 4.5900000000000E+00 1.1846910501785E-02 1.1847102672055E-02 2.8367073753424E-08 + 461 4.6000000000000E+00 1.1691483058861E-02 1.1691672091029E-02 2.7009156564168E-08 + 462 4.6100000000000E+00 1.1538170563369E-02 1.1538356506588E-02 2.5716434872933E-08 + 463 4.6200000000000E+00 1.1386943777966E-02 1.1387126680635E-02 2.4485768721184E-08 + 464 4.6300000000000E+00 1.1237773859606E-02 1.1237953769375E-02 2.3314169887507E-08 + 465 4.6400000000000E+00 1.1090632354774E-02 1.1090809318564E-02 2.2198794524292E-08 + 466 4.6500000000000E+00 1.0945491194779E-02 1.0945665258787E-02 2.1136936143917E-08 + 467 4.6600000000000E+00 1.0802322691066E-02 1.0802493900777E-02 2.0126018985197E-08 + 468 4.6700000000000E+00 1.0661099530575E-02 1.0661267930776E-02 1.9163591660408E-08 + 469 4.6800000000000E+00 1.0521794771143E-02 1.0521960405929E-02 1.8247321124523E-08 + 470 4.6900000000000E+00 1.0384381836935E-02 1.0384544749724E-02 1.7374986965060E-08 + 471 4.7000000000000E+00 1.0248834513925E-02 1.0248994747465E-02 1.6544475922868E-08 + 472 4.7100000000000E+00 1.0115126945408E-02 1.0115284541788E-02 1.5753776709684E-08 + 473 4.7200000000000E+00 9.9832336275551E-03 9.9833886282167E-03 1.5000975082421E-08 + 474 4.7300000000000E+00 9.8531294050138E-03 9.8532818507595E-03 1.4284249127287E-08 + 475 4.7400000000000E+00 9.7247894665385E-03 9.7249393975420E-03 1.3601864801107E-08 + 476 4.7500000000000E+00 9.5981893406686E-03 9.5983367964843E-03 1.2952171682416E-08 + 477 4.7600000000000E+00 9.4733048914450E-03 9.4734499110177E-03 1.2333598912782E-08 + 478 4.7700000000000E+00 9.3501123141665E-03 9.3502549358403E-03 1.1744651360148E-08 + 479 4.7800000000000E+00 9.2285881311871E-03 9.2287283927150E-03 1.1183905953384E-08 + 480 4.7900000000000E+00 9.1087091877545E-03 9.1088471263071E-03 1.0650008189175E-08 + 481 4.8000000000000E+00 8.9904526478881E-03 8.9905883000627E-03 1.0141668830040E-08 + 482 4.8100000000000E+00 8.8737959902985E-03 8.8739293921280E-03 9.6576607420696E-09 + 483 4.8200000000000E+00 8.7587170043479E-03 8.7588481913089E-03 9.1968158884170E-09 + 484 4.8300000000000E+00 8.6451937860494E-03 8.6453227930714E-03 8.7580224869678E-09 + 485 4.8400000000000E+00 8.5332047341093E-03 8.5333315955826E-03 8.3402222821827E-09 + 486 4.8500000000000E+00 8.4227285460084E-03 8.4228532957924E-03 7.9424079571709E-09 + 487 4.8600000000000E+00 8.3137442141235E-03 8.3138668855551E-03 7.5636206865945E-09 + 488 4.8700000000000E+00 8.2062310218907E-03 8.2063516477920E-03 7.2029477828437E-09 + 489 4.8800000000000E+00 8.1001685400079E-03 8.1002871526943E-03 6.8595204693905E-09 + 490 4.8900000000000E+00 7.9955366226778E-03 7.9956532539656E-03 6.5325117711170E-09 + 491 4.9000000000000E+00 7.8923154038909E-03 7.8924300851051E-03 6.2211344860346E-09 + 492 4.9100000000000E+00 7.7904852937490E-03 7.7905980557306E-03 5.9246392680726E-09 + 493 4.9200000000000E+00 7.6900269748276E-03 7.6901378479412E-03 5.6423128080337E-09 + 494 4.9300000000000E+00 7.5909213985785E-03 7.5910304127197E-03 5.3734760861991E-09 + 495 4.9400000000000E+00 7.4931497817727E-03 7.4932569663749E-03 5.1174827210075E-09 + 496 4.9500000000000E+00 7.3966936029807E-03 7.3967989870226E-03 4.8737174007053E-09 + 497 4.9600000000000E+00 7.3015345990940E-03 7.3016382111064E-03 4.6415943777578E-09 + 498 4.9700000000000E+00 7.2076547618846E-03 7.2077566299571E-03 4.4205560462899E-09 + 499 4.9800000000000E+00 7.1150363346029E-03 7.1151364863910E-03 4.2100715899752E-09 + 500 4.9900000000000E+00 7.0236618086157E-03 7.0237602713471E-03 4.0096356846050E-09 + 501 5.0000000000000E+00 6.9335139200808E-03 6.9336107205624E-03 3.8187672723682E-09 + 502 5.0100000000000E+00 6.8445756466609E-03 6.8446708112848E-03 3.6370083962886E-09 + 503 5.0200000000000E+00 6.7568302042755E-03 6.7569237590257E-03 3.4639230819851E-09 + 504 5.0300000000000E+00 6.6702610438898E-03 6.6703530143482E-03 3.2990962813462E-09 + 505 5.0400000000000E+00 6.5848518483417E-03 6.5849422596944E-03 3.1421328679150E-09 + 506 5.0500000000000E+00 6.5005865292058E-03 6.5006754062491E-03 2.9926566729146E-09 + 507 5.0600000000000E+00 6.4174492236945E-03 6.4175365908411E-03 2.8503095747153E-09 + 508 5.0700000000000E+00 6.3354242915959E-03 6.3355101728804E-03 2.7147506330886E-09 + 509 5.0800000000000E+00 6.2544963122477E-03 6.2545807313329E-03 2.5856552580510E-09 + 510 5.0900000000000E+00 6.1746500815486E-03 6.1747330617307E-03 2.4627144248262E-09 + 511 5.1000000000000E+00 6.0958706090039E-03 6.0959521732185E-03 2.3456339279195E-09 + 512 5.1100000000000E+00 6.0181431148083E-03 6.0182232856357E-03 2.2341336643295E-09 + 513 5.1200000000000E+00 5.9414530269637E-03 5.9415318266345E-03 2.1279469565471E-09 + 514 5.1300000000000E+00 5.8657859784314E-03 5.8658634288316E-03 2.0268199100107E-09 + 515 5.1400000000000E+00 5.7911278043203E-03 5.7912039269971E-03 1.9305107948163E-09 + 516 5.1500000000000E+00 5.7174645391092E-03 5.7175393552758E-03 1.8387894617352E-09 + 517 5.1600000000000E+00 5.6447824139033E-03 5.6448559444439E-03 1.7514367888587E-09 + 518 5.1700000000000E+00 5.5730678537248E-03 5.5731401192001E-03 1.6682441481565E-09 + 519 5.1800000000000E+00 5.5023074748374E-03 5.5023784954892E-03 1.5890129015959E-09 + 520 5.1900000000000E+00 5.4324880821039E-03 5.4325578778602E-03 1.5135539247193E-09 + 521 5.2000000000000E+00 5.3635966663775E-03 5.3636652568573E-03 1.4416871462704E-09 + 522 5.2100000000000E+00 5.2956204019255E-03 5.2956878064433E-03 1.3732411135135E-09 + 523 5.2200000000000E+00 5.2285466438854E-03 5.2286128814561E-03 1.3080525817365E-09 + 524 5.2300000000000E+00 5.1623629257539E-03 5.1624280150975E-03 1.2459661172082E-09 + 525 5.2400000000000E+00 5.0970569569074E-03 5.0971209164533E-03 1.1868337222327E-09 + 526 5.2500000000000E+00 5.0326166201542E-03 5.0326794680458E-03 1.1305144808689E-09 + 527 5.2600000000000E+00 4.9690299693182E-03 4.9690917234170E-03 1.0768742171456E-09 + 528 5.2700000000000E+00 4.9062852268533E-03 4.9063459047439E-03 1.0257851712887E-09 + 529 5.2800000000000E+00 4.8443707814895E-03 4.8444304004829E-03 9.7712569389667E-10 + 530 5.2900000000000E+00 4.7832751859079E-03 4.7833337630466E-03 9.3077995186646E-10 + 531 5.3000000000000E+00 4.7229871544475E-03 4.7230447065090E-03 8.8663764871702E-10 + 532 5.3100000000000E+00 4.6634955608404E-03 4.6635521043416E-03 8.4459376048630E-10 + 533 5.3200000000000E+00 4.6047894359780E-03 4.6048449871791E-03 8.0454828283977E-10 + 534 5.3300000000000E+00 4.5468579657048E-03 4.5469125406132E-03 7.6640598940972E-10 + 535 5.3400000000000E+00 4.4896904886428E-03 4.4897441030171E-03 7.3007620362263E-10 + 536 5.3500000000000E+00 4.4332764940432E-03 4.4333291633968E-03 6.9547258133608E-10 + 537 5.3600000000000E+00 4.3776056196671E-03 4.3776573592722E-03 6.6251290197057E-10 + 538 5.3700000000000E+00 4.3226676496943E-03 4.3227184745855E-03 6.3111887129222E-10 + 539 5.3800000000000E+00 4.2684525126594E-03 4.2685024376374E-03 6.0121593467332E-10 + 540 5.3900000000000E+00 4.2149502794157E-03 4.2149993190508E-03 5.7273309650870E-10 + 541 5.4000000000000E+00 4.1621511611262E-03 4.1621993297618E-03 5.4560274979932E-10 + 542 5.4100000000000E+00 4.1100455072810E-03 4.1100928190373E-03 5.1976051554434E-10 + 543 5.4200000000000E+00 4.0586238037420E-03 4.0586702725193E-03 4.9514508674843E-10 + 544 5.4300000000000E+00 4.0078766708134E-03 4.0079223102952E-03 4.7169808140747E-10 + 545 5.4400000000000E+00 3.9577948613377E-03 3.9578396849946E-03 4.4936390359209E-10 + 546 5.4500000000000E+00 3.9083692588186E-03 3.9084132799111E-03 4.2808960952056E-10 + 547 5.4600000000000E+00 3.8595908755678E-03 3.8596341071498E-03 4.0782478032772E-10 + 548 5.4700000000000E+00 3.8114508508783E-03 3.8114933058001E-03 3.8852140189581E-10 + 549 5.4800000000000E+00 3.7639404492211E-03 3.7639821401326E-03 3.7013374997475E-10 + 550 5.4900000000000E+00 3.7170510584677E-03 3.7170919978214E-03 3.5261828003564E-10 + 551 5.5000000000000E+00 3.6707741881358E-03 3.6708143881900E-03 3.3593352325109E-10 + 552 5.5100000000000E+00 3.6251014676595E-03 3.6251409404810E-03 3.2003998802131E-10 + 553 5.5200000000000E+00 3.5800246446831E-03 3.5800634021505E-03 3.0490006457342E-10 + 554 5.5300000000000E+00 3.5355355833778E-03 3.5355736371842E-03 2.9047793502766E-10 + 555 5.5400000000000E+00 3.4916262627824E-03 3.4916636244382E-03 2.7673948870456E-10 + 556 5.5500000000000E+00 3.4482887751661E-03 3.4483254560017E-03 2.6365223975717E-10 + 557 5.5600000000000E+00 3.4055153244135E-03 3.4055513355824E-03 2.5118524951819E-10 + 558 5.5700000000000E+00 3.3632982244332E-03 3.3633335769146E-03 2.3930905310721E-10 + 559 5.5800000000000E+00 3.3216298975873E-03 3.3216646021886E-03 2.2799558890822E-10 + 560 5.5900000000000E+00 3.2805028731426E-03 3.2805369405022E-03 2.1721813124013E-10 + 561 5.6000000000000E+00 3.2399097857441E-03 3.2399432263338E-03 2.0695122674642E-10 + 562 5.6100000000000E+00 3.1998433739090E-03 3.1998761980368E-03 1.9717063407801E-10 + 563 5.6200000000000E+00 3.1602964785415E-03 3.1603286963542E-03 1.8785326548442E-10 + 564 5.6300000000000E+00 3.1212620414692E-03 3.1212936629545E-03 1.7897713174891E-10 + 565 5.6400000000000E+00 3.0827331039990E-03 3.0827641389881E-03 1.7052129041056E-10 + 566 5.6500000000000E+00 3.0447028054936E-03 3.0447332636637E-03 1.6246579526681E-10 + 567 5.6600000000000E+00 3.0071643819674E-03 3.0071942728442E-03 1.5479164883686E-10 + 568 5.6700000000000E+00 2.9701111647034E-03 2.9701404976629E-03 1.4748075740872E-10 + 569 5.6800000000000E+00 2.9335365788875E-03 2.9335653631589E-03 1.4051588791498E-10 + 570 5.6900000000000E+00 2.8974341422637E-03 2.8974623869312E-03 1.3388062664581E-10 + 571 5.7000000000000E+00 2.8617974638073E-03 2.8618251778127E-03 1.2755934022296E-10 + 572 5.7100000000000E+00 2.8266202424172E-03 2.8266474345618E-03 1.2153713881407E-10 + 573 5.7200000000000E+00 2.7918962656263E-03 2.7919229445732E-03 1.1579984023548E-10 + 574 5.7300000000000E+00 2.7576194083303E-03 2.7576455826064E-03 1.1033393625068E-10 + 575 5.7400000000000E+00 2.7237836315344E-03 2.7238093095326E-03 1.0512656078912E-10 + 576 5.7500000000000E+00 2.6903829811177E-03 2.6904081710991E-03 1.0016545914080E-10 + 577 5.7600000000000E+00 2.6574115866154E-03 2.6574362967109E-03 9.5438958740964E-11 + 578 5.7700000000000E+00 2.6248636600173E-03 2.6248878982301E-03 9.0935941532172E-11 + 579 5.7800000000000E+00 2.5927334945851E-03 2.5927572687923E-03 8.6645817745647E-11 + 580 5.7900000000000E+00 2.5610154636845E-03 2.5610387816391E-03 8.2558500465857E-11 + 581 5.8000000000000E+00 2.5297040196351E-03 2.5297268889683E-03 7.8664381683060E-11 + 582 5.8100000000000E+00 2.4987936925770E-03 2.4988161207993E-03 7.4954309800923E-11 + 583 5.8200000000000E+00 2.4682790893520E-03 2.4683010838557E-03 7.1419567665503E-11 + 584 5.8300000000000E+00 2.4381548924024E-03 2.4381764604634E-03 6.8051851865615E-11 + 585 5.8400000000000E+00 2.4084158586847E-03 2.4084370074637E-03 6.4843253132151E-11 + 586 5.8500000000000E+00 2.3790568185987E-03 2.3790775551438E-03 6.1786237683452E-11 + 587 5.8600000000000E+00 2.3500726749326E-03 2.3500930061804E-03 5.8873629174466E-11 + 588 5.8700000000000E+00 2.3214584018222E-03 2.3214783345997E-03 5.6098591682435E-11 + 589 5.8800000000000E+00 2.2932090437262E-03 2.2932285847525E-03 5.3454613760515E-11 + 590 5.8900000000000E+00 2.2653197144149E-03 2.2653388703030E-03 5.0935492801091E-11 + 591 5.9000000000000E+00 2.2377855959746E-03 2.2378043732327E-03 4.8535320344618E-11 + 592 5.9100000000000E+00 2.2106019378254E-03 2.2106203428590E-03 4.6248468155153E-11 + 593 5.9200000000000E+00 2.1837640557537E-03 2.1837820948666E-03 4.4069574981227E-11 + 594 5.9300000000000E+00 2.1572673309583E-03 2.1572850103546E-03 4.1993533718173E-11 + 595 5.9400000000000E+00 2.1311072091099E-03 2.1311245348954E-03 4.0015479323932E-11 + 596 5.9500000000000E+00 2.1052791994252E-03 2.1052961776089E-03 3.8130777489284E-11 + 597 5.9600000000000E+00 2.0797788737534E-03 2.0797955102490E-03 3.6335013540777E-11 + 598 5.9700000000000E+00 2.0546018656759E-03 2.0546181663032E-03 3.4623981991853E-11 + 599 5.9800000000000E+00 2.0297438696194E-03 2.0297598401058E-03 3.2993676630505E-11 + 600 5.9900000000000E+00 2.0052006399817E-03 2.0052162859638E-03 3.1440281154550E-11 + +# +#ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) +#scalar-relativistic version 4.0.1 06/04/2019 +# +#While it is not required under the terms of the GNU GPL, it is +#suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) +#in any publication utilizing these pseudopotentials. +# +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Al 13.00 3 2 4 psp8 +# +# n l f + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 1.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 2 +# +# l, rc, ep, ncon, nbas, qcut + 0 1.92000 -0.28491 4 8 5.00000 + 1 1.94000 -0.09967 4 8 6.50000 + 2 1.94000 0.05000 4 8 7.20000 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.82255 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 2.80000 + 1 2 2.80000 + 2 2 1.50000 +# +# MODEL CORE CHARGE +# icmod, fcfact, rcfact + 3 5.00000 1.30000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -12.00 12.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.0000 0.0100 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + +# *********************************************************************************************** # +# Copyright (c) 2022 Material Physics & Mechanics Group, Georgia Tech # +# Distributed under GNU General Public License 3 (GPL) (https://www.gnu.org/licenses/) # +# Mostafa Faghih Shojaei, John E. Pask, Andrew J. Medford, and Phanish Suryanarayana. # +# "Soft and transferable pseudopotentials from multi-objective optimization." # +# Computer Physics Communications 283 (2023): 108594. (https://doi.org/10.1016/j.cpc.2022.108594) # +# Acknowledgment: U.S. Department of Energy (DOE), Office of Science (SC): DE-SC0019410 # +# *********************************************************************************************** # +# Ecut (1e-3 Ha/atom accuracy): 9 Ha # +# Ecut (1e-4 Ha/atom accuracy): 14 Ha # +# Mesh size (1e-3 Ha/atom accuracy, 12th order FD): 0.51 Bohr # +# Mesh size (1e-4 Ha/atom accuracy, 12th order FD): 0.41 Bohr # +# These are estimates. Actual spacing should always be determined by refining the mesh # +# (or equivalently increasing Ecut) until desired error is achieved. # +# *********************************************************************************************** # + + diff --git a/tests/outputs/Al_socket_volchange.sparc/single-points/sp_image05/SPARC.inpt b/tests/outputs/Al_socket_volchange.sparc/single-points/sp_image05/SPARC.inpt new file mode 100644 index 00000000..9ce9ef40 --- /dev/null +++ b/tests/outputs/Al_socket_volchange.sparc/single-points/sp_image05/SPARC.inpt @@ -0,0 +1,20 @@ +# Input File Generated By SPARC ASE Calculator + +LATVEC: +7.65339080963956 0.00000000000000 0.00000000000000 +0.00000000000000 7.65339080963956 0.00000000000000 +0.00000000000000 0.00000000000000 7.65339080963956 +LATVEC_SCALE: 1.00000000000000 1.00000000000000 1.00000000000000 +BC: P P P +EXCHANGE_CORRELATION: GGA_PBE +FD_GRID: 15 15 15 +KPOINT_GRID: 1 1 1 +PRECOND_KERKER_THRESH: 0.00000000000000 +ELEC_TEMP_TYPE: Fermi-Dirac +ELEC_TEMP: 300.00000000000000 +MIXING_PARAMETER: 1.00000000000000 +TOL_SCF: 0.00100000000000 +RELAX_FLAG: 0 +CALC_STRESS: 1 +PRINT_ATOMS: 1 +PRINT_FORCES: 1 diff --git a/tests/outputs/Al_socket_volchange.sparc/single-points/sp_image05/SPARC.ion b/tests/outputs/Al_socket_volchange.sparc/single-points/sp_image05/SPARC.ion new file mode 100644 index 00000000..0a8d6e7c --- /dev/null +++ b/tests/outputs/Al_socket_volchange.sparc/single-points/sp_image05/SPARC.ion @@ -0,0 +1,15 @@ +# Ion File Generated by SPARC ASE Calculator +# +# ASE-SORT: +# 0 1 2 3 +# END ASE-SORT + +ATOM_TYPE: Al +N_TYPE_ATOM: 4 +PSEUDO_POT: 13_Al_3_1.9_1.9_pbe_n_v1.0.psp8 +COORD: +0.08337991094040 -0.06252539702939 0.45934918180202 +-0.04763850834288 3.84740866294769 4.12574099587526 +3.65487538182834 -0.11180312494937 3.86214727653533 +3.76435901708534 3.60129555981306 -0.03871604946277 + diff --git a/tests/outputs/Al_socket_volchange.sparc/single-points/sp_image05/SPARC.out b/tests/outputs/Al_socket_volchange.sparc/single-points/sp_image05/SPARC.out new file mode 100644 index 00000000..f1340ada --- /dev/null +++ b/tests/outputs/Al_socket_volchange.sparc/single-points/sp_image05/SPARC.out @@ -0,0 +1,135 @@ +*************************************************************************** +* SPARC (version Oct 31, 2023) * +* Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * +* Distributed under GNU General Public License 3 (GPL) * +* Start time: Thu Jan 18 08:03:30 2024 * +*************************************************************************** + Input parameters +*************************************************************************** +LATVEC_SCALE: 1 1 1 +LATVEC: +7.653390809639560 0.000000000000000 0.000000000000000 +0.000000000000000 7.653390809639560 0.000000000000000 +0.000000000000000 0.000000000000000 7.653390809639560 +FD_GRID: 15 15 15 +FD_ORDER: 12 +BC: P P P +KPOINT_GRID: 1 1 1 +KPOINT_SHIFT: 0 0 0 +SPIN_TYP: 0 +ELEC_TEMP_TYPE: Fermi-Dirac +SMEARING: 0.000950043469 +EXCHANGE_CORRELATION: GGA_PBE +NSTATES: 12 +CHEB_DEGREE: 17 +CHEFSI_BOUND_FLAG: 0 +CALC_STRESS: 1 +MAXIT_SCF: 100 +MINIT_SCF: 2 +MAXIT_POISSON: 3000 +TOL_SCF: 1.00E-03 +POISSON_SOLVER: AAR +TOL_POISSON: 1.00E-05 +TOL_LANCZOS: 1.00E-02 +TOL_PSEUDOCHARGE: 1.00E-06 +MIXING_VARIABLE: density +MIXING_PRECOND: kerker +TOL_PRECOND: 2.60E-04 +PRECOND_KERKER_KTF: 1 +PRECOND_KERKER_THRESH: 0 +MIXING_PARAMETER: 1 +MIXING_HISTORY: 7 +PULAY_FREQUENCY: 1 +PULAY_RESTART: 0 +REFERENCE_CUTOFF: 0.5 +RHO_TRIGGER: 4 +NUM_CHEFSI: 1 +FIX_RAND: 0 +VERBOSITY: 1 +PRINT_FORCES: 1 +PRINT_ATOMS: 1 +PRINT_EIGEN: 0 +PRINT_DENSITY: 0 +PRINT_ENERGY_DENSITY: 0 +OUTPUT_FILE: SPARC +*************************************************************************** + Cell +*************************************************************************** +Lattice vectors (Bohr): +7.653390809639560 0.000000000000000 0.000000000000000 +0.000000000000000 7.653390809639560 0.000000000000000 +0.000000000000000 0.000000000000000 7.653390809639560 +Volume: 4.4829270488E+02 (Bohr^3) +Density: 2.4074929800E-01 (amu/Bohr^3), 2.6978060734E+00 (g/cc) +*************************************************************************** + Parallelization +*************************************************************************** +NP_SPIN_PARAL: 1 +NP_KPOINT_PARAL: 1 +NP_BAND_PARAL: 2 +NP_DOMAIN_PARAL: 1 1 1 +NP_DOMAIN_PHI_PARAL: 1 1 2 +EIG_SERIAL_MAXNS: 1500 +*************************************************************************** + Initialization +*************************************************************************** +Number of processors : 2 +Mesh spacing : 0.510226 (Bohr) +Number of symmetry adapted k-points: 1 +Output printed to : SPARC.out +Total number of atom types : 1 +Total number of atoms : 4 +Total number of electrons : 12 +Atom type 1 (valence electrons) : Al 3 +Pseudopotential : 13_Al_3_1.9_1.9_pbe_n_v1.0.psp8 +Atomic mass : 26.9815385 +Pseudocharge radii of atom type 1 : 7.14 7.14 7.14 (x, y, z dir) +Number of atoms of type 1 : 4 +Estimated total memory usage : 3.01 MB +Estimated memory per processor : 1.50 MB +=================================================================== + Self Consistent Field (SCF#1) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.2617264380E+00 1.835E-01 0.020 +2 -2.2635507498E+00 2.209E-01 0.007 +3 -2.2613426427E+00 1.061E-01 0.006 +4 -2.2611876463E+00 8.196E-02 0.006 +5 -2.2610529346E+00 4.572E-02 0.007 +6 -2.2610175579E+00 2.358E-02 0.006 +7 -2.2610111579E+00 1.528E-02 0.006 +8 -2.2610042948E+00 1.401E-03 0.006 +9 -2.2610036330E+00 1.247E-03 0.006 +10 -2.2610036430E+00 5.545E-04 0.006 +Total number of SCF: 10 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.2610036430E+00 (Ha/atom) +Total free energy : -9.0440145720E+00 (Ha) +Band structure energy : 5.5282830452E-01 (Ha) +Exchange correlation energy : -4.3629942646E+00 (Ha) +Self and correction energy : -1.2498708777E+01 (Ha) +-Entropy*kb*T : -3.1904180229E-03 (Ha) +Fermi level : 1.2939237025E-01 (Ha) +RMS force : 6.5849196184E-03 (Ha/Bohr) +Maximum force : 7.5408940839E-03 (Ha/Bohr) +Time for force calculation : 0.014 (sec) +Pressure : 1.1197749077E+01 (GPa) +Maximum stress : 2.9918239595E+01 (GPa) +Time for stress calculation : 0.024 (sec) +*************************************************************************** + Timing info +*************************************************************************** +Total walltime : 0.199 sec +___________________________________________________________________________ + +*************************************************************************** +* Material Physics & Mechanics Group, Georgia Tech * +* PI: Phanish Suryanarayana * +* List of contributors: See the documentation * +* Citation: See README.md or the documentation for details * +* Acknowledgements: U.S. DOE SC (DE-SC0019410), U.S. DOE NNSA (ASC) * +* {Preliminary developments: U.S. NSF (1333500,1663244,1553212)} * +*************************************************************************** + diff --git a/tests/outputs/Al_socket_volchange.sparc/single-points/sp_image05/SPARC.static b/tests/outputs/Al_socket_volchange.sparc/single-points/sp_image05/SPARC.static new file mode 100644 index 00000000..cfcddf14 --- /dev/null +++ b/tests/outputs/Al_socket_volchange.sparc/single-points/sp_image05/SPARC.static @@ -0,0 +1,18 @@ +*************************************************************************** + Atom positions +*************************************************************************** +Fractional coordinates of Al: + 0.0108945058 0.9918303666 0.0600190417 + 0.9937755030 0.5027064158 0.5390736078 + 0.4775498172 0.9853916875 0.5046321784 + 0.4918550628 0.4705490219 0.9949413207 +Total free energy (Ha): -9.044014572035739E+00 +Atomic forces (Ha/Bohr): + -6.4383507156E-03 -1.7503934315E-03 -3.5140925546E-03 + -2.2271019282E-03 -5.5990101886E-03 4.4954429082E-04 + 5.9977955350E-03 1.9666995689E-03 2.2135453683E-03 + 2.6676571088E-03 5.3827040511E-03 8.5100289551E-04 +Stress (GPa): + -1.3874286734E+01 -2.0542245214E-01 -6.5598722945E-01 + -2.0542245214E-01 1.0199279100E+01 -9.1615449397E-02 + -6.5598722945E-01 -9.1615449397E-02 -2.9918239595E+01 diff --git a/tests/outputs/Al_socket_volchange.sparc/single-points/sp_image05/sparc.log b/tests/outputs/Al_socket_volchange.sparc/single-points/sp_image05/sparc.log new file mode 100644 index 00000000..c4418a16 --- /dev/null +++ b/tests/outputs/Al_socket_volchange.sparc/single-points/sp_image05/sparc.log @@ -0,0 +1,1341 @@ + +******************************************************************************** +SPARC program started by SPARC-X-API at 2024-01-18T08:03:30.417431 +command: mpirun -n 2 --oversubscribe ../../../../lib/sparc -name SPARC + + +Creating SPARC_INPUT_MPI datatype took 0.026 ms +Initializing ... +Checking input arguments parsed by command line. + +Checking inputs parsed by commandline took 0.379 ms + +Set default values took 0.002 ms +Reading input file SPARC.inpt + +Reading input file took 3.862 ms +Reading ion file SPARC.ion +Number of atom types : 1. +Total number of atoms: 4. + +Time for finding element is 0.001 ms +Element type for atom_type Al is Al +Default atomic mass for Al is 26.981538 +pseudo_dir # 1 = 13_Al_3_1.9_1.9_pbe_n_v1.0.psp8 + +Reading ion file took 3.371 ms +Reading pseudopotential (PSP) file. +Reading pseudopotential: 13_Al_3_1.9_1.9_pbe_n_v1.0.psp8 +Input element type: Al +pspcod = 8, pspxc = 11 + +fchrg = 5.00000000 > 0.0 (icmod != 0) +This pseudopotential contains non-linear core correction. + +fchrg = 5.000000, READING MODEL CORE CHARGE! + +l = 0, r_core read 1.92652, change to rmax where |UdV| < 1E-8, 1.94000. +l = 1, r_core read 1.94971, change to rmax where |UdV| < 1E-8, 1.96000. +l = 2, r_core read 1.94971, change to rmax where |UdV| < 1E-8, 1.96000. + +Reading pseudopotential file took 7.256 ms + +Freeing SPARC_INPUT_MPI datatype took 0.002 ms +Broadcasting Atom info. using MPI_Pack & MPI_Unpack in SPARC took 0.054 ms +XC GGA_PBE decomposition: +ixc: 2 3 0 0, with option 1 1 +isgradient 1, usefock: 0 +spin_typ: 0, SOC_flag: 0, Nspin: 1, Nspinor: 1, Nspinor_eig 1, occfac 2.00 +Nspdentd: 1, Nspdend: 1, Nspden: 1, Nmag: 0 + +Checking existence of (0) out file(s) took 0.943 ms + + +CELL_TYP: 0 + + +Range: + 7.653391 7.653391 7.653391 + +COORD AFTER MAPPING: + 0.083380 7.590865 0.459349 + 7.605752 3.847409 4.125741 + 3.654875 7.541588 3.862147 + 3.764359 3.601296 7.614675 + +Max eigenvalue of -0.5*Lap is 39.8980786142350, time taken: 0.126 ms +h_eff = 0.51, npl = 17 +[k1_red,k2_red,k3_red] = 0.0000 0.0000 0.0000 +After symmetry reduction, Nkpts_sym = 1 +k1[ 0]: 0.0000, k2[ 0]: 0.0000, k3[ 0]: 0.0000, kptwt[ 0]: 1.000 + +rank = 0, Copying data from SPARC_Input into SPARC & set up subcomm took 1.625 ms +Set up communicators. + +--set up spincomm took 0.075 ms + +--set up kptcomm took 0.005 ms + + kpt_topo #0, kptcomm topology dims = {1, 1, 2}, nodes/proc = {15.00,15.00,7.50} + +--set up bandcomm took 0.006 ms +rank = 0, dmcomm dims = {1, 1, 1} +gridsizes = [15, 15, 15], Nstates = 12, dmcomm dims = [1, 1, 1] + +--set up dmcomm took 0.007 ms + +--set up blacscomm took 0.006 ms +rank = 0, size_blacscomm = 2, ScaLAPACK topology Dims = (2, 1) +nproc = 2, size_blacscomm = 2 = dims[0] * dims[1] = (2, 1) +rank = 0, my blacs rank = 0, BLCYC size (3375, 6), actual size (3375, 6) +rank = 0, mb = nb = 12, mbQ = nbQ = 64 +rank = 0, nr_Hp = 12, nc_Hp = 12 +======================================================================== +Poisson domain decomposition:np total = 2, {Nx, Ny, Nz} = {15, 15, 15} +nproc used = 2 = {1, 1, 2}, nodes/proc = {15.00, 15.00, 7.50} + + +--set up dmcomm_phi took 0.018 ms +======Set_D2D_Target: find receivers in each process (c_ndgrid) in send_comm took 0.000 ms +======Set_D2D_Target: Gather and Scatter receivers in send_comm took 0.004 ms + +----------------------------------------------- +Parallelization summary +Total number of processors: 2 +----------------------------------------------- +== Psi domain == +Total number of processors used for Psi domain: 2 +npspin : 1 +# of spin per spincomm : 1 +npkpt : 1 +# of k-points per kptcomm : 1 +npband : 2 +# of bands per bandcomm : 6 +npdomain: 1 +Embeded Cartesian topology dims: (1,1,1) +# of FD-grid points per processor: 3375 = (15,15,15) +----------------------------------------------- +== Phi domain == +Total number of processors used for Phi domain: 2 +Embeded Cartesian topology dims: (1,1,2) +# of FD-grid points per processor: 1800 = (15,15,8) +----------------------------------------------- + +Calculate_SplineDerivRadFun took 0.103 ms +Rbmax_x = 15.102261, Rbmax_y = 15.102261, Rbmax_z = 15.102261 +rlen_ex = 74088, nxp = 42, nyp = 42, nzp = 42 +time spent on qsort: 0.932 ms. +time spent on vectorized spline interp: 0.993 ms. +Z = 3,rb_x = 8.531130,rb_y = 8.531130,rb_z = 8.531130,error = 1.800E-09,Bint = -3.0000000018000 +Z = 3,rb_x = 5.245565,rb_y = 5.245565,rb_z = 5.245565,error = 7.114E-06,Bint = -3.0000071136240 +Z = 3,rb_x = 6.888348,rb_y = 6.888348,rb_z = 6.888348,error = 6.071E-07,Bint = -2.9999993928806 +Z = 3,rb_x = 6.066956,rb_y = 6.066956,rb_z = 6.066956,error = 1.221E-05,Bint = -2.9999877859906 +Z = 3,rb_x = 6.477652,rb_y = 6.477652,rb_z = 6.477652,error = 3.531E-06,Bint = -3.0000035314261 +dx = 0.510226, dy = 0.510226, dz = 0.510226, Ncube_x = 14, Ncube_y = 14, Ncube_z = 14 +ityp = 0, converged in 5 iters, err_cur = 6.07E-07, TOL = 1.00E-06, rb = {6.888348, 6.888348, 6.888348}, after proj to grid rb = {7.143165, 7.143165, 7.143165} +time for finding rb using bisection: 0.372 ms. + +Calculating rb for all atom types took 2.734 ms +---------------------- +Estimated memory usage +Total: 3.01 MB +orbitals : 2.01 MB +global sized vectors : 738.28 kB +subspace matrices : 3.38 kB +others : 279.83 kB +---------------------------------------------- +Estimated memory usage per processor: 1.50 MB +SocketSCFCOUNT is 0 +Start ground-state calculation. + +Computing nearest neighbor distance (4.933 Bohr) takes 0.001 ms + +WARNING: REFERENCE_CUFOFF (0.500000 Bohr) < MESH_SPACING (dx 0.510226 Bohr, dy 0.510226 Bohr, dz 0.510226 Bohr) in SCF#1 +Calculating electron density ... +Finding atoms that influence the local process domain ... + +Finding influencing atoms took 0.004 ms +Calculating pseudocharge density ... +the global sum of int_b = -12.0000005586423, sum_int_rho = 11.6711082476763 +PosCharge = 12.000000558642, NegCharge = -11.671108247676, scal_fac = 1.028180041174 +After scaling, int_rho = 12.0000005586423, PosCharge + NegCharge - NetCharge = -1.066e-14 +--Calculate Vref took 0.355 ms +--Calculate rho_guess took 2.058 ms + + integral of b = -12.0000005586423, + int{b} + Nelectron + NetCharge = -5.586e-07, + Esc = -12.4987087770358, + MPI_Allreduce took 0.019 ms + +Calculating b & b_ref took 5.136 ms +Finding atoms that has nonlocal influence on the local process domain ... +rank = 0, time for nonlocal influencing atoms: 0.017 ms + +Finding nonlocal influencing atoms in psi-domain took 0.025 ms +Calculate nonlocal projectors ... +rank = 0, Time for spherical harmonics: 0.020 ms + +Calculating nonlocal projectors in psi-domain took 0.060 ms +Finding atoms that has nonlocal influence on the local process domain ... +rank = 0, time for nonlocal influencing atoms: 0.008 ms + +Finding nonlocal influencing atoms in kptcomm_topo took 0.009 ms +Calculate nonlocal projectors ... +rank = 0, Time for spherical harmonics: 0.011 ms + +Calculating nonlocal projectors in kptcomm_topo took 0.043 ms +Initializing Kohn-Sham orbitals ... +Finished setting random orbitals. Time taken: 0.225 ms +Initializing electron density ... +Start SCF calculation ... +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000055864226, int_rho = 12.00000055864227, int_b + int_rho = 1.066e-14, checking this took 0.006 ms +2-norm of RHS = 35.7454258912438, which took 0.003 ms + +iter_count = 60, r_2norm = 1.551e-04, tol*||rhs|| = 3.575e-04 + +Anderson update took 0.730 ms, out of which F'*F took 0.191 ms; b-Ax took 1.526 ms, out of which Lap took 1.496 ms +Solving Poisson took 2.776 ms +rank = 0, XC calculation took 0.256 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.030 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.028 ms +rank = 0, Veff calculation and Bcast (non-blocking) took 0.135 ms +------------- +SCF iter 1 +------------- + +Time for setting up initial guess for Lanczos: 0.026 ms + +Start Lanczos algorithm ... +Wait for veff to be bcasted took 0.000 ms +rank = 0, One H*x took 0.038 ms + Lanczos iter 13, eigmin = -0.219775916, eigmax = 39.599146340, err_eigmin = 1.639e-04, err_eigmax = 9.317e-03, taking 0.718 ms. +rank = 0, Lanczos took 0.731 ms, eigmin = -0.219775915520, eigmax = 39.995137803109 + + Chebfilt 1, in Chebyshev filtering, lambda_cutoff = 19.837681, lowerbound = -0.319776, upperbound = 39.995138 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 3.235 ms +rank = 0, Distribute orbital to block cyclic format took 0.385 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.129 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.533 ms +rank = 0, finding HY took 0.244 ms +rank = 0, distributing HY into block cyclic form took 0.233 ms +rank = 0, finding Y'*HY took 0.027 ms +Rank 0, Project_Hamiltonian used 1.062 ms +Total time for projection: 1.064 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.267 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.061 ms +rank = 0, Solve_Generalized_EigenProblem used 0.383 ms + first calculated eigval = 0.514976071368954 + last calculated eigval = 1.538395905282102 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = 0.51497607136895 +lambda[ 2] = 0.73123568820320 +lambda[ 3] = 0.77019296846100 +lambda[ 4] = 0.82305396681605 +lambda[ 5] = 0.97186813730858 +lambda[ 6] = 0.97881125345156 +lambda[ 7] = 1.08905074851661 +lambda[ 8] = 1.19738651191251 +lambda[ 9] = 1.28622168805390 +lambda[ 10] = 1.36273510863004 +lambda[ 11] = 1.45112332441981 +lambda[ 12] = 1.53839590528210 +==subpsace eigenproblem: bcast eigvals took 0.001 ms +Total time for solving subspace eigenvalue problem: 0.386 ms +rank = 0, subspace rotation using ScaLAPACK took 0.023 ms +rank = 0, Distributing orbital back into band + domain format took 0.036 ms +rank = 0, Subspace_Rotation used 0.074 ms + +Total time for subspace rotation: 0.075 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.070 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 1.074713734277 calculate fermi energy took 0.074 ms + + Chebfilt 2, in Chebyshev filtering, lambda_cutoff = 1.638396, lowerbound = -0.319776, upperbound = 39.995138 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 2.986 ms +rank = 0, Distribute orbital to block cyclic format took 0.074 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.029 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.128 ms +rank = 0, finding HY took 0.164 ms +rank = 0, distributing HY into block cyclic form took 0.145 ms +rank = 0, finding Y'*HY took 0.027 ms +Rank 0, Project_Hamiltonian used 0.572 ms +Total time for projection: 0.576 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.034 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.052 ms +rank = 0, Solve_Generalized_EigenProblem used 0.149 ms + first calculated eigval = -0.153405917026380 + last calculated eigval = 0.593067772542535 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.15340591702638 +lambda[ 2] = 0.09168562234171 +lambda[ 3] = 0.10691443442373 +lambda[ 4] = 0.14914334761051 +lambda[ 5] = 0.20644415576446 +lambda[ 6] = 0.26780802420621 +lambda[ 7] = 0.32096517943826 +lambda[ 8] = 0.39357263229297 +lambda[ 9] = 0.40865331457201 +lambda[ 10] = 0.43744531606727 +lambda[ 11] = 0.48323135624110 +lambda[ 12] = 0.59306777254253 +==subpsace eigenproblem: bcast eigvals took 0.001 ms +Total time for solving subspace eigenvalue problem: 0.152 ms +rank = 0, subspace rotation using ScaLAPACK took 0.023 ms +rank = 0, Distributing orbital back into band + domain format took 0.039 ms +rank = 0, Subspace_Rotation used 0.092 ms + +Total time for subspace rotation: 0.093 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.004 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.306628165201 calculate fermi energy took 0.007 ms + + Chebfilt 3, in Chebyshev filtering, lambda_cutoff = 0.693068, lowerbound = -0.319776, upperbound = 39.995138 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 3.266 ms +rank = 0, Distribute orbital to block cyclic format took 0.059 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.028 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.097 ms +rank = 0, finding HY took 0.156 ms +rank = 0, distributing HY into block cyclic form took 0.043 ms +rank = 0, finding Y'*HY took 0.024 ms +Rank 0, Project_Hamiltonian used 0.379 ms +Total time for projection: 0.382 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.075 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.055 ms +rank = 0, Solve_Generalized_EigenProblem used 0.150 ms + first calculated eigval = -0.219051782111557 + last calculated eigval = 0.404252052719598 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.21905178211156 +lambda[ 2] = 0.08033494083437 +lambda[ 3] = 0.08305079967009 +lambda[ 4] = 0.10316916536954 +lambda[ 5] = 0.13045592770685 +lambda[ 6] = 0.13323781137734 +lambda[ 7] = 0.15695197195680 +lambda[ 8] = 0.36816950878170 +lambda[ 9] = 0.38184167687352 +lambda[ 10] = 0.39648043480896 +lambda[ 11] = 0.40219928763950 +lambda[ 12] = 0.40425205271960 +==subpsace eigenproblem: bcast eigvals took 0.001 ms +Total time for solving subspace eigenvalue problem: 0.153 ms +rank = 0, subspace rotation using ScaLAPACK took 0.068 ms +rank = 0, Distributing orbital back into band + domain format took 0.037 ms +rank = 0, Subspace_Rotation used 0.118 ms + +Total time for subspace rotation: 0.119 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.145153660400 calculate fermi energy took 0.012 ms + + Chebfilt 4, in Chebyshev filtering, lambda_cutoff = 0.504252, lowerbound = -0.319776, upperbound = 39.995138 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 3.218 ms +rank = 0, Distribute orbital to block cyclic format took 0.057 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.027 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.097 ms +rank = 0, finding HY took 0.210 ms +rank = 0, distributing HY into block cyclic form took 0.045 ms +rank = 0, finding Y'*HY took 0.024 ms +Rank 0, Project_Hamiltonian used 0.406 ms +Total time for projection: 0.407 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.030 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.044 ms +rank = 0, Solve_Generalized_EigenProblem used 0.083 ms + first calculated eigval = -0.220228705454153 + last calculated eigval = 0.400020531872966 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22022870545415 +lambda[ 2] = 0.07724768429834 +lambda[ 3] = 0.08062322096583 +lambda[ 4] = 0.08305533495477 +lambda[ 5] = 0.12810458544765 +lambda[ 6] = 0.12959122188677 +lambda[ 7] = 0.13400359278568 +lambda[ 8] = 0.36107598245961 +lambda[ 9] = 0.37749202849411 +lambda[ 10] = 0.38717914477829 +lambda[ 11] = 0.39670409626766 +lambda[ 12] = 0.40002053187297 +==subpsace eigenproblem: bcast eigvals took 0.001 ms +Total time for solving subspace eigenvalue problem: 0.085 ms +rank = 0, subspace rotation using ScaLAPACK took 0.021 ms +rank = 0, Distributing orbital back into band + domain format took 0.035 ms +rank = 0, Subspace_Rotation used 0.106 ms + +Total time for subspace rotation: 0.107 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.003 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.131902590578 calculate fermi energy took 0.006 ms +rank = 0, --- Calculate rho: sum over local bands took 0.005 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.013 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.002 ms +rank = 0, Calculating density and magnetization took 17.328 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.008 ms +rank = 0, Transfering density and magnetization took 0.009 ms +Etot = -9.046905751825 +Eband = 0.557711570980 +E1 = 2.867612877484 +E2 = -0.067601108329 +E3 = -4.362398824534 +Exc = -4.402204602400 +Esc = -12.498708777036 +Entropy = -0.001316753717 +dE = 0.000e+00, dEband = 1.394e-01 +rank = 0, Calculating/Estimating energy took 0.022 ms, Etot = -9.046905752, dEtot = 2.262e+00, dEband = 1.394e-01 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.8899488010798, which took 0.003 ms + +iter_count = 30, r_2norm = 2.057e-04, tol*||rhs|| = 2.317e-04 + +Anderson update took 0.242 ms, out of which F'*F took 0.124 ms; b-Ax took 0.717 ms, out of which Lap took 0.700 ms +rank = 0, Mixing (+ precond) took 1.246 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000055864226, int_rho = 12.00000055864227, int_b + int_rho = 1.066e-14, checking this took 0.002 ms +2-norm of RHS = 37.0483693153757, which took 0.003 ms + +iter_count = 42, r_2norm = 1.754e-04, tol*||rhs|| = 3.705e-04 + +Anderson update took 0.268 ms, out of which F'*F took 0.132 ms; b-Ax took 0.868 ms, out of which Lap took 0.845 ms +Solving Poisson took 1.312 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.007 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.009 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.027 ms + +This SCF took 20.171 ms, scf error = 1.835e-01 +------------- +SCF iter 2 +------------- + + Chebfilt 5, in Chebyshev filtering, lambda_cutoff = 0.500021, lowerbound = -0.220229, upperbound = 39.995138 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 3.290 ms +rank = 0, Distribute orbital to block cyclic format took 0.111 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.033 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.168 ms +rank = 0, finding HY took 0.198 ms +rank = 0, distributing HY into block cyclic form took 0.082 ms +rank = 0, finding Y'*HY took 0.024 ms +Rank 0, Project_Hamiltonian used 0.492 ms +Total time for projection: 0.493 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.036 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.076 ms +rank = 0, Solve_Generalized_EigenProblem used 0.128 ms + first calculated eigval = -0.219922409603977 + last calculated eigval = 0.397740093313178 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.21992240960398 +lambda[ 2] = 0.07924661833216 +lambda[ 3] = 0.08113078757439 +lambda[ 4] = 0.08240377348264 +lambda[ 5] = 0.12455725948573 +lambda[ 6] = 0.12820442742604 +lambda[ 7] = 0.13453024419117 +lambda[ 8] = 0.36439931696100 +lambda[ 9] = 0.37707334793050 +lambda[ 10] = 0.38653984569964 +lambda[ 11] = 0.39308890377394 +lambda[ 12] = 0.39774009331318 +==subpsace eigenproblem: bcast eigvals took 0.001 ms +Total time for solving subspace eigenvalue problem: 0.131 ms +rank = 0, subspace rotation using ScaLAPACK took 0.021 ms +rank = 0, Distributing orbital back into band + domain format took 0.058 ms +rank = 0, Subspace_Rotation used 0.090 ms + +Total time for subspace rotation: 0.091 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.003 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.131378172971 calculate fermi energy took 0.007 ms +rank = 0, --- Calculate rho: sum over local bands took 0.005 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.014 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.002 ms +rank = 0, Calculating density and magnetization took 4.092 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.008 ms +rank = 0, Transfering density and magnetization took 0.041 ms +Etot = -9.054202999186 +Eband = 0.551688902879 +E1 = 2.973161590021 +E2 = 0.051421766644 +E3 = -4.350212854070 +Exc = -4.378552686712 +Esc = -12.498708777036 +Entropy = -0.000583115764 +dE = 0.000e+00, dEband = 1.506e-03 +rank = 0, Calculating/Estimating energy took 0.032 ms, Etot = -9.054202999, dEtot = 1.824e-03, dEband = 1.506e-03 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.5268562227863, which took 0.003 ms + +iter_count = 36, r_2norm = 4.435e-05, tol*||rhs|| = 1.372e-04 + +Anderson update took 0.223 ms, out of which F'*F took 0.118 ms; b-Ax took 0.884 ms, out of which Lap took 0.865 ms +rank = 0, Mixing (+ precond) took 1.413 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000055864226, int_rho = 12.00000055864227, int_b + int_rho = 1.421e-14, checking this took 0.002 ms +2-norm of RHS = 37.1884615821025, which took 0.003 ms + +iter_count = 42, r_2norm = 7.648e-05, tol*||rhs|| = 3.719e-04 + +Anderson update took 0.374 ms, out of which F'*F took 0.131 ms; b-Ax took 0.944 ms, out of which Lap took 0.921 ms +Solving Poisson took 1.514 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.010 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.005 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.065 ms + +This SCF took 7.429 ms, scf error = 2.209e-01 +------------- +SCF iter 3 +------------- + + Chebfilt 6, in Chebyshev filtering, lambda_cutoff = 0.497740, lowerbound = -0.219922, upperbound = 39.995138 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 2.948 ms +rank = 0, Distribute orbital to block cyclic format took 0.055 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.030 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.111 ms +rank = 0, finding HY took 0.220 ms +rank = 0, distributing HY into block cyclic form took 0.046 ms +rank = 0, finding Y'*HY took 0.087 ms +Rank 0, Project_Hamiltonian used 0.489 ms +Total time for projection: 0.490 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.026 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.050 ms +rank = 0, Solve_Generalized_EigenProblem used 0.098 ms + first calculated eigval = -0.220261121837567 + last calculated eigval = 0.397975965216589 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22026112183757 +lambda[ 2] = 0.07843932084046 +lambda[ 3] = 0.08077266121490 +lambda[ 4] = 0.08207626999231 +lambda[ 5] = 0.12735758441079 +lambda[ 6] = 0.12843494052772 +lambda[ 7] = 0.13077519090327 +lambda[ 8] = 0.36258591104885 +lambda[ 9] = 0.37678908680098 +lambda[ 10] = 0.38236684696739 +lambda[ 11] = 0.39535616001450 +lambda[ 12] = 0.39797596521659 +==subpsace eigenproblem: bcast eigvals took 0.001 ms +Total time for solving subspace eigenvalue problem: 0.102 ms +rank = 0, subspace rotation using ScaLAPACK took 0.049 ms +rank = 0, Distributing orbital back into band + domain format took 0.035 ms +rank = 0, Subspace_Rotation used 0.105 ms + +Total time for subspace rotation: 0.106 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.129798410410 calculate fermi energy took 0.005 ms +rank = 0, --- Calculate rho: sum over local bands took 0.005 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.035 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.002 ms +rank = 0, Calculating density and magnetization took 3.773 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.006 ms +rank = 0, Transfering density and magnetization took 0.007 ms +Etot = -9.045370570630 +Eband = 0.555025738740 +E1 = 2.989436290126 +E2 = 0.061002334983 +E3 = -4.343732483957 +Exc = -4.371340606000 +Esc = -12.498708777036 +Entropy = -0.002513365433 +dE = 0.000e+00, dEband = 8.342e-04 +rank = 0, Calculating/Estimating energy took 0.026 ms, Etot = -9.045370571, dEtot = 2.208e-03, dEband = 8.342e-04 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.1949007323128, which took 0.003 ms + +iter_count = 36, r_2norm = 2.194e-05, tol*||rhs|| = 5.074e-05 + +Anderson update took 0.247 ms, out of which F'*F took 0.111 ms; b-Ax took 0.779 ms, out of which Lap took 0.761 ms +rank = 0, Mixing (+ precond) took 1.335 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000055864226, int_rho = 12.00000055864227, int_b + int_rho = 1.243e-14, checking this took 0.002 ms +2-norm of RHS = 37.3737512280723, which took 0.003 ms + +iter_count = 36, r_2norm = 2.296e-04, tol*||rhs|| = 3.737e-04 + +Anderson update took 0.229 ms, out of which F'*F took 0.110 ms; b-Ax took 0.698 ms, out of which Lap took 0.663 ms +Solving Poisson took 1.072 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.006 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.005 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.030 ms + +This SCF took 6.452 ms, scf error = 1.061e-01 +------------- +SCF iter 4 +------------- + + Chebfilt 7, in Chebyshev filtering, lambda_cutoff = 0.497976, lowerbound = -0.220261, upperbound = 39.995138 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 2.892 ms +rank = 0, Distribute orbital to block cyclic format took 0.046 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.025 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.078 ms +rank = 0, finding HY took 0.172 ms +rank = 0, distributing HY into block cyclic form took 0.054 ms +rank = 0, finding Y'*HY took 0.026 ms +Rank 0, Project_Hamiltonian used 0.353 ms +Total time for projection: 0.354 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.025 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.067 ms +rank = 0, Solve_Generalized_EigenProblem used 0.100 ms + first calculated eigval = -0.220452213523049 + last calculated eigval = 0.397197262773889 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22045221352305 +lambda[ 2] = 0.07802208767836 +lambda[ 3] = 0.08052082964553 +lambda[ 4] = 0.08191694299050 +lambda[ 5] = 0.12714576426431 +lambda[ 6] = 0.12889625485395 +lambda[ 7] = 0.13017693780977 +lambda[ 8] = 0.36173041781755 +lambda[ 9] = 0.37673171918789 +lambda[ 10] = 0.38065843575186 +lambda[ 11] = 0.39473973506062 +lambda[ 12] = 0.39719726277389 +==subpsace eigenproblem: bcast eigvals took 0.001 ms +Total time for solving subspace eigenvalue problem: 0.102 ms +rank = 0, subspace rotation using ScaLAPACK took 0.021 ms +rank = 0, Distributing orbital back into band + domain format took 0.030 ms +rank = 0, Subspace_Rotation used 0.058 ms + +Total time for subspace rotation: 0.059 ms +collect_all_lambda took: 0.000 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.129675303464 calculate fermi energy took 0.005 ms +rank = 0, --- Calculate rho: sum over local bands took 0.005 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.008 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.002 ms +rank = 0, Calculating density and magnetization took 3.467 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.005 ms +rank = 0, Transfering density and magnetization took 0.010 ms +Etot = -9.044750585322 +Eband = 0.553277953806 +E1 = 3.006783056278 +E2 = 0.077463726086 +E3 = -4.340488316808 +Exc = -4.366246427932 +Esc = -12.498708777036 +Entropy = -0.002880981160 +dE = 0.000e+00, dEband = 4.369e-04 +rank = 0, Calculating/Estimating energy took 0.024 ms, Etot = -9.044750585, dEtot = 1.550e-04, dEband = 4.369e-04 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.1064805997919, which took 0.003 ms + +iter_count = 36, r_2norm = 9.187e-06, tol*||rhs|| = 2.772e-05 + +Anderson update took 0.266 ms, out of which F'*F took 0.128 ms; b-Ax took 0.745 ms, out of which Lap took 0.727 ms +rank = 0, Mixing (+ precond) took 1.277 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000055864226, int_rho = 12.00000055864227, int_b + int_rho = 1.066e-14, checking this took 0.002 ms +2-norm of RHS = 37.4293018409454, which took 0.003 ms + +iter_count = 36, r_2norm = 1.097e-04, tol*||rhs|| = 3.743e-04 + +Anderson update took 0.262 ms, out of which F'*F took 0.119 ms; b-Ax took 0.862 ms, out of which Lap took 0.842 ms +Solving Poisson took 1.296 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.006 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.004 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.027 ms + +This SCF took 6.361 ms, scf error = 8.196e-02 +------------- +SCF iter 5 +------------- + + Chebfilt 8, in Chebyshev filtering, lambda_cutoff = 0.497197, lowerbound = -0.220452, upperbound = 39.995138 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 2.997 ms +rank = 0, Distribute orbital to block cyclic format took 0.046 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.026 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.080 ms +rank = 0, finding HY took 0.177 ms +rank = 0, distributing HY into block cyclic form took 0.058 ms +rank = 0, finding Y'*HY took 0.023 ms +Rank 0, Project_Hamiltonian used 0.353 ms +Total time for projection: 0.354 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.021 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.039 ms +rank = 0, Solve_Generalized_EigenProblem used 0.071 ms + first calculated eigval = -0.220529035984021 + last calculated eigval = 0.396958339822765 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22052903598402 +lambda[ 2] = 0.07790183145367 +lambda[ 3] = 0.08048363771389 +lambda[ 4] = 0.08187181284164 +lambda[ 5] = 0.12739200012335 +lambda[ 6] = 0.12868214582847 +lambda[ 7] = 0.12991574163337 +lambda[ 8] = 0.36147055984322 +lambda[ 9] = 0.37664485505473 +lambda[ 10] = 0.37921996926813 +lambda[ 11] = 0.39467921481081 +lambda[ 12] = 0.39695833982276 +==subpsace eigenproblem: bcast eigvals took 0.001 ms +Total time for solving subspace eigenvalue problem: 0.073 ms +rank = 0, subspace rotation using ScaLAPACK took 0.068 ms +rank = 0, Distributing orbital back into band + domain format took 0.035 ms +rank = 0, Subspace_Rotation used 0.115 ms + +Total time for subspace rotation: 0.116 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.129505178587 calculate fermi energy took 0.010 ms +rank = 0, --- Calculate rho: sum over local bands took 0.005 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.008 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.002 ms +rank = 0, Calculating density and magnetization took 3.597 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.005 ms +rank = 0, Transfering density and magnetization took 0.010 ms +Etot = -9.044211738585 +Eband = 0.552827783592 +E1 = 3.012048600932 +E2 = 0.082167061396 +E3 = -4.339388040529 +Exc = -4.364564845586 +Esc = -12.498708777036 +Entropy = -0.003035479619 +dE = 0.000e+00, dEband = 1.125e-04 +rank = 0, Calculating/Estimating energy took 0.021 ms, Etot = -9.044211739, dEtot = 1.347e-04, dEband = 1.125e-04 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0587759915888, which took 0.026 ms + +iter_count = 36, r_2norm = 4.654e-06, tol*||rhs|| = 1.530e-05 + +Anderson update took 0.238 ms, out of which F'*F took 0.135 ms; b-Ax took 0.928 ms, out of which Lap took 0.887 ms +rank = 0, Mixing (+ precond) took 1.479 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000055864226, int_rho = 12.00000055864227, int_b + int_rho = 1.066e-14, checking this took 0.002 ms +2-norm of RHS = 37.4772618894926, which took 0.004 ms + +iter_count = 36, r_2norm = 7.266e-05, tol*||rhs|| = 3.748e-04 + +Anderson update took 0.222 ms, out of which F'*F took 0.127 ms; b-Ax took 0.957 ms, out of which Lap took 0.938 ms +Solving Poisson took 1.369 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.006 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.005 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.028 ms + +This SCF took 6.765 ms, scf error = 4.572e-02 +------------- +SCF iter 6 +------------- + + Chebfilt 9, in Chebyshev filtering, lambda_cutoff = 0.496958, lowerbound = -0.220529, upperbound = 39.995138 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 3.022 ms +rank = 0, Distribute orbital to block cyclic format took 0.044 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.025 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.084 ms +rank = 0, finding HY took 0.154 ms +rank = 0, distributing HY into block cyclic form took 0.033 ms +rank = 0, finding Y'*HY took 0.061 ms +Rank 0, Project_Hamiltonian used 0.364 ms +Total time for projection: 0.365 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.022 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.045 ms +rank = 0, Solve_Generalized_EigenProblem used 0.106 ms + first calculated eigval = -0.220562652221942 + last calculated eigval = 0.396795841382907 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22056265222194 +lambda[ 2] = 0.07789573322382 +lambda[ 3] = 0.08048224504644 +lambda[ 4] = 0.08181205663399 +lambda[ 5] = 0.12741475167867 +lambda[ 6] = 0.12868335319321 +lambda[ 7] = 0.12974812221181 +lambda[ 8] = 0.36138382569014 +lambda[ 9] = 0.37656728261183 +lambda[ 10] = 0.37797877966264 +lambda[ 11] = 0.39474214865865 +lambda[ 12] = 0.39679584138291 +==subpsace eigenproblem: bcast eigvals took 0.001 ms +Total time for solving subspace eigenvalue problem: 0.111 ms +rank = 0, subspace rotation using ScaLAPACK took 0.053 ms +rank = 0, Distributing orbital back into band + domain format took 0.033 ms +rank = 0, Subspace_Rotation used 0.101 ms + +Total time for subspace rotation: 0.102 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.129435216672 calculate fermi energy took 0.005 ms +rank = 0, --- Calculate rho: sum over local bands took 0.005 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.007 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.005 ms +rank = 0, Calculating density and magnetization took 3.652 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.005 ms +rank = 0, Transfering density and magnetization took 0.006 ms +Etot = -9.044070231612 +Eband = 0.552612321338 +E1 = 3.016190018675 +E2 = 0.086448752254 +E3 = -4.338857657619 +Exc = -4.363457411344 +Esc = -12.498708777036 +Entropy = -0.003115288610 +dE = 0.000e+00, dEband = 5.387e-05 +rank = 0, Calculating/Estimating energy took 0.025 ms, Etot = -9.044070232, dEtot = 3.538e-05, dEband = 5.387e-05 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0251326527331, which took 0.003 ms + +iter_count = 36, r_2norm = 2.332e-06, tol*||rhs|| = 6.543e-06 + +Anderson update took 0.269 ms, out of which F'*F took 0.187 ms; b-Ax took 0.899 ms, out of which Lap took 0.846 ms +rank = 0, Mixing (+ precond) took 1.441 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000055864226, int_rho = 12.00000055864227, int_b + int_rho = 1.066e-14, checking this took 0.002 ms +2-norm of RHS = 37.5042443308857, which took 0.003 ms + +iter_count = 30, r_2norm = 2.010e-04, tol*||rhs|| = 3.750e-04 + +Anderson update took 0.197 ms, out of which F'*F took 0.094 ms; b-Ax took 0.650 ms, out of which Lap took 0.636 ms +Solving Poisson took 1.039 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.006 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.004 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.019 ms + +This SCF took 6.407 ms, scf error = 2.358e-02 +------------- +SCF iter 7 +------------- + + Chebfilt 10, in Chebyshev filtering, lambda_cutoff = 0.496796, lowerbound = -0.220563, upperbound = 39.995138 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 3.031 ms +rank = 0, Distribute orbital to block cyclic format took 0.041 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.024 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.075 ms +rank = 0, finding HY took 0.200 ms +rank = 0, distributing HY into block cyclic form took 0.034 ms +rank = 0, finding Y'*HY took 0.024 ms +Rank 0, Project_Hamiltonian used 0.358 ms +Total time for projection: 0.359 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.020 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.047 ms +rank = 0, Solve_Generalized_EigenProblem used 0.105 ms + first calculated eigval = -0.220561958862984 + last calculated eigval = 0.396659969490186 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22056195886298 +lambda[ 2] = 0.07790434005593 +lambda[ 3] = 0.08048547357101 +lambda[ 4] = 0.08180934391786 +lambda[ 5] = 0.12750956748390 +lambda[ 6] = 0.12862133937860 +lambda[ 7] = 0.12967940276906 +lambda[ 8] = 0.36135442775370 +lambda[ 9] = 0.37637570877241 +lambda[ 10] = 0.37719162148864 +lambda[ 11] = 0.39479342724915 +lambda[ 12] = 0.39665996949019 +==subpsace eigenproblem: bcast eigvals took 0.001 ms +Total time for solving subspace eigenvalue problem: 0.107 ms +rank = 0, subspace rotation using ScaLAPACK took 0.022 ms +rank = 0, Distributing orbital back into band + domain format took 0.032 ms +rank = 0, Subspace_Rotation used 0.061 ms + +Total time for subspace rotation: 0.062 ms +collect_all_lambda took: 0.000 ms +Calculate Efermi locally took: 0.060 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.129398514792 calculate fermi energy took 0.066 ms +rank = 0, --- Calculate rho: sum over local bands took 0.005 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.010 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.002 ms +rank = 0, Calculating density and magnetization took 3.676 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.005 ms +rank = 0, Transfering density and magnetization took 0.006 ms +Etot = -9.044044631653 +Eband = 0.552706865922 +E1 = 3.018312686292 +E2 = 0.088947867317 +E3 = -4.338743882200 +Exc = -4.362985595504 +Esc = -12.498708777036 +Entropy = -0.003165826209 +dE = 0.000e+00, dEband = 2.364e-05 +rank = 0, Calculating/Estimating energy took 0.025 ms, Etot = -9.044044632, dEtot = 6.400e-06, dEband = 2.364e-05 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0164161523736, which took 0.003 ms + +iter_count = 36, r_2norm = 1.074e-06, tol*||rhs|| = 4.274e-06 + +Anderson update took 0.215 ms, out of which F'*F took 0.159 ms; b-Ax took 0.907 ms, out of which Lap took 0.889 ms +rank = 0, Mixing (+ precond) took 1.383 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000055864226, int_rho = 12.00000055864227, int_b + int_rho = 1.421e-14, checking this took 0.002 ms +2-norm of RHS = 37.5058494815652, which took 0.003 ms + +iter_count = 24, r_2norm = 2.142e-04, tol*||rhs|| = 3.751e-04 + +Anderson update took 0.158 ms, out of which F'*F took 0.074 ms; b-Ax took 0.504 ms, out of which Lap took 0.493 ms +Solving Poisson took 0.774 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.006 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.004 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.021 ms + +This SCF took 6.110 ms, scf error = 1.528e-02 +------------- +SCF iter 8 +------------- + + Chebfilt 11, in Chebyshev filtering, lambda_cutoff = 0.496660, lowerbound = -0.220562, upperbound = 39.995138 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 2.922 ms +rank = 0, Distribute orbital to block cyclic format took 0.044 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.024 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.077 ms +rank = 0, finding HY took 0.153 ms +rank = 0, distributing HY into block cyclic form took 0.033 ms +rank = 0, finding Y'*HY took 0.023 ms +Rank 0, Project_Hamiltonian used 0.308 ms +Total time for projection: 0.309 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.019 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.086 ms +rank = 0, Solve_Generalized_EigenProblem used 0.134 ms + first calculated eigval = -0.220559638221466 + last calculated eigval = 0.396474314737953 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22055963822147 +lambda[ 2] = 0.07790302269263 +lambda[ 3] = 0.08049161206164 +lambda[ 4] = 0.08181736713326 +lambda[ 5] = 0.12752054256035 +lambda[ 6] = 0.12864393374041 +lambda[ 7] = 0.12964305951468 +lambda[ 8] = 0.36132291377604 +lambda[ 9] = 0.37606499600475 +lambda[ 10] = 0.37691722588047 +lambda[ 11] = 0.39459220927959 +lambda[ 12] = 0.39647431473795 +==subpsace eigenproblem: bcast eigvals took 0.001 ms +Total time for solving subspace eigenvalue problem: 0.138 ms +rank = 0, subspace rotation using ScaLAPACK took 0.023 ms +rank = 0, Distributing orbital back into band + domain format took 0.061 ms +rank = 0, Subspace_Rotation used 0.092 ms + +Total time for subspace rotation: 0.093 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.129393361448 calculate fermi energy took 0.005 ms +rank = 0, --- Calculate rho: sum over local bands took 0.005 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.008 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.005 ms +rank = 0, Calculating density and magnetization took 3.521 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.005 ms +rank = 0, Transfering density and magnetization took 0.006 ms +Etot = -9.044017179296 +Eband = 0.552776997161 +E1 = 3.018403147515 +E2 = 0.089091044163 +E3 = -4.338769347243 +Exc = -4.362980419619 +Esc = -12.498708777036 +Entropy = -0.003186430398 +dE = 0.000e+00, dEband = 1.753e-05 +rank = 0, Calculating/Estimating energy took 0.041 ms, Etot = -9.044017179, dEtot = 6.863e-06, dEband = 1.753e-05 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0017924680850, which took 0.003 ms + +iter_count = 36, r_2norm = 4.141e-07, tol*||rhs|| = 4.666e-07 + +Anderson update took 0.232 ms, out of which F'*F took 0.112 ms; b-Ax took 0.806 ms, out of which Lap took 0.788 ms +rank = 0, Mixing (+ precond) took 1.348 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000055864226, int_rho = 12.00000055864227, int_b + int_rho = 1.066e-14, checking this took 0.004 ms +2-norm of RHS = 37.5063381562745, which took 0.003 ms + +iter_count = 24, r_2norm = 7.654e-05, tol*||rhs|| = 3.751e-04 + +Anderson update took 0.176 ms, out of which F'*F took 0.101 ms; b-Ax took 0.549 ms, out of which Lap took 0.537 ms +Solving Poisson took 0.842 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.006 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.004 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.026 ms + +This SCF took 6.066 ms, scf error = 1.401e-03 +------------- +SCF iter 9 +------------- + + Chebfilt 12, in Chebyshev filtering, lambda_cutoff = 0.496474, lowerbound = -0.220560, upperbound = 39.995138 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 2.875 ms +rank = 0, Distribute orbital to block cyclic format took 0.047 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.024 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.081 ms +rank = 0, finding HY took 0.211 ms +rank = 0, distributing HY into block cyclic form took 0.039 ms +rank = 0, finding Y'*HY took 0.026 ms +Rank 0, Project_Hamiltonian used 0.379 ms +Total time for projection: 0.380 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.025 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.144 ms +rank = 0, Solve_Generalized_EigenProblem used 0.178 ms + first calculated eigval = -0.220556154785474 + last calculated eigval = 0.396351078331679 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22055615478547 +lambda[ 2] = 0.07790677152312 +lambda[ 3] = 0.08049644112386 +lambda[ 4] = 0.08181858247351 +lambda[ 5] = 0.12753135081710 +lambda[ 6] = 0.12863258838009 +lambda[ 7] = 0.12964788298267 +lambda[ 8] = 0.36130365487860 +lambda[ 9] = 0.37566190173036 +lambda[ 10] = 0.37678551133323 +lambda[ 11] = 0.39454695081167 +lambda[ 12] = 0.39635107833168 +==subpsace eigenproblem: bcast eigvals took 0.001 ms +Total time for solving subspace eigenvalue problem: 0.180 ms +rank = 0, subspace rotation using ScaLAPACK took 0.022 ms +rank = 0, Distributing orbital back into band + domain format took 0.034 ms +rank = 0, Subspace_Rotation used 0.067 ms + +Total time for subspace rotation: 0.068 ms +collect_all_lambda took: 0.000 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.129393216983 calculate fermi energy took 0.004 ms +rank = 0, --- Calculate rho: sum over local bands took 0.005 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.007 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.005 ms +rank = 0, Calculating density and magnetization took 3.567 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.006 ms +rank = 0, Transfering density and magnetization took 0.012 ms +Etot = -9.044014531896 +Eband = 0.552811244079 +E1 = 3.018378014475 +E2 = 0.089123066401 +E3 = -4.338802231362 +Exc = -4.362987571514 +Esc = -12.498708777036 +Entropy = -0.003186606861 +dE = 0.000e+00, dEband = 8.562e-06 +rank = 0, Calculating/Estimating energy took 0.061 ms, Etot = -9.044014532, dEtot = 6.618e-07, dEband = 8.562e-06 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0004605522654, which took 0.003 ms + +iter_count = 36, r_2norm = 5.682e-08, tol*||rhs|| = 1.199e-07 + +Anderson update took 0.222 ms, out of which F'*F took 0.112 ms; b-Ax took 0.767 ms, out of which Lap took 0.749 ms +rank = 0, Mixing (+ precond) took 1.248 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000055864226, int_rho = 12.00000055864227, int_b + int_rho = 1.421e-14, checking this took 0.002 ms +2-norm of RHS = 37.5065312249198, which took 0.003 ms + +iter_count = 12, r_2norm = 1.290e-04, tol*||rhs|| = 3.751e-04 + +Anderson update took 0.101 ms, out of which F'*F took 0.036 ms; b-Ax took 0.244 ms, out of which Lap took 0.237 ms +Solving Poisson took 0.421 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.009 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.003 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.041 ms + +This SCF took 5.625 ms, scf error = 1.247e-03 +------------- +SCF iter 10 +------------- + + Chebfilt 13, in Chebyshev filtering, lambda_cutoff = 0.496351, lowerbound = -0.220556, upperbound = 39.995138 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 3.028 ms +rank = 0, Distribute orbital to block cyclic format took 0.048 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.025 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.087 ms +rank = 0, finding HY took 0.189 ms +rank = 0, distributing HY into block cyclic form took 0.038 ms +rank = 0, finding Y'*HY took 0.023 ms +Rank 0, Project_Hamiltonian used 0.355 ms +Total time for projection: 0.356 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.046 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.040 ms +rank = 0, Solve_Generalized_EigenProblem used 0.105 ms + first calculated eigval = -0.220555460072482 + last calculated eigval = 0.396240985868530 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22055546007248 +lambda[ 2] = 0.07790856230595 +lambda[ 3] = 0.08049836810999 +lambda[ 4] = 0.08181943973630 +lambda[ 5] = 0.12753174972783 +lambda[ 6] = 0.12863880499582 +lambda[ 7] = 0.12964032993748 +lambda[ 8] = 0.36129442487768 +lambda[ 9] = 0.37532233405779 +lambda[ 10] = 0.37673698189788 +lambda[ 11] = 0.39447247793707 +lambda[ 12] = 0.39624098586853 +==subpsace eigenproblem: bcast eigvals took 0.001 ms +Total time for solving subspace eigenvalue problem: 0.107 ms +rank = 0, subspace rotation using ScaLAPACK took 0.021 ms +rank = 0, Distributing orbital back into band + domain format took 0.069 ms +rank = 0, Subspace_Rotation used 0.104 ms + +Total time for subspace rotation: 0.105 ms +collect_all_lambda took: 0.000 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.129392370255 calculate fermi energy took 0.005 ms +rank = 0, --- Calculate rho: sum over local bands took 0.005 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.011 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.002 ms +rank = 0, Calculating density and magnetization took 3.679 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.007 ms +rank = 0, Transfering density and magnetization took 0.008 ms +Etot = -9.044014572036 +Eband = 0.552828304516 +E1 = 3.018376159160 +E2 = 0.089140884000 +E3 = -4.338815307985 +Exc = -4.362994264637 +Esc = -12.498708777036 +Entropy = -0.003190418023 +dE = 0.000e+00, dEband = 4.265e-06 +rank = 0, Calculating/Estimating energy took 0.049 ms, Etot = -9.044014572, dEtot = 1.003e-08, dEband = 4.265e-06 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0001741103123, which took 0.003 ms + +iter_count = 36, r_2norm = 1.474e-08, tol*||rhs|| = 4.533e-08 + +Anderson update took 0.216 ms, out of which F'*F took 0.110 ms; b-Ax took 0.733 ms, out of which Lap took 0.716 ms +rank = 0, Mixing (+ precond) took 1.205 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000055864226, int_rho = 12.00000055864227, int_b + int_rho = 1.243e-14, checking this took 0.002 ms +2-norm of RHS = 37.5065517516845, which took 0.003 ms + +iter_count = 12, r_2norm = 9.952e-05, tol*||rhs|| = 3.751e-04 + +Anderson update took 0.103 ms, out of which F'*F took 0.036 ms; b-Ax took 0.284 ms, out of which Lap took 0.275 ms +Solving Poisson took 0.463 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.005 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.003 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.023 ms + +This SCF took 5.670 ms, scf error = 5.545e-04 +The last 12 occupations of kpoints #1 are (Nelectron = 12): +lambda[ 1] = -0.22055546007248, occ[ 1] = 2.00000000000000 +lambda[ 2] = 0.07790856230595, occ[ 2] = 2.00000000000000 +lambda[ 3] = 0.08049836810999, occ[ 3] = 2.00000000000000 +lambda[ 4] = 0.08181943973630, occ[ 4] = 2.00000000000000 +lambda[ 5] = 0.12753174972783, occ[ 5] = 1.75273201871178 +lambda[ 6] = 0.12863880499582, occ[ 6] = 1.37703187568414 +lambda[ 7] = 0.12964032993748, occ[ 7] = 0.87023666424629 +lambda[ 8] = 0.36129442487768, occ[ 8] = 0.00000000000000 +lambda[ 9] = 0.37532233405779, occ[ 9] = 0.00000000000000 +lambda[ 10] = 0.37673698189788, occ[ 10] = 0.00000000000000 +lambda[ 11] = 0.39447247793707, occ[ 11] = 0.00000000000000 +lambda[ 12] = 0.39624098586853, occ[ 12] = 0.00000000000000 + +k = [0.000, 0.000, 0.000] +Occupation of state 11 (90%) = 0.000000000000000. +Occupation of state 12 (100%) = 0.000000000000000. +Start calculating local components of forces ... +time for sorting and interpolate pseudopotential: 0.298 ms, time for Allreduce/Reduce: 0.001 ms +Time for calculating local force components: 3.296 ms +Start Calculating nonlocal forces +force_nloc = + -0.01710943262624 -0.00173274808481 -0.02499506268138 + -0.00326754686134 -0.00883923199483 -0.00972031213385 + 0.01679626673936 -0.00151136699989 0.01571444164814 + 0.00347869477854 0.01172980382979 0.01634479283068 +force_loc = + 0.00839857260444 -0.00019155341709 0.01839101452109 + 0.00061262836966 0.00223719088279 0.00896205872097 + -0.00879541734470 0.00347856597509 -0.01151241086607 + -0.00029681909080 -0.00504224447868 -0.01339125407049 +Time for calculating nonlocal force components: 0.377 ms +forces_xc: + 0.00230287208279 0.00014097396067 0.00307388551166 + 0.00045817933999 0.00097009681372 0.00119172760971 + -0.00197269108314 -0.00003343351600 -0.00200455550774 + -0.00048385580238 -0.00133778940974 -0.00211860595867 +Time for calculating XC forces components: 10.384 ms + Cartesian force = + -0.00643835071556 -0.00175039343149 -0.00351409255465 + -0.00222710192823 -0.00559901018858 0.00044954429082 + 0.00599779553498 0.00196669956895 0.00221354536831 + 0.00266765710881 0.00538270405112 0.00085100289551 +Start calculating exchange-correlation components of stress ... +Start calculating NLCC exchange-correlation components of stress ... +time for sorting and interpolate pseudopotential: 0.619 ms, time for Allreduce/Reduce: 0.002 ms +NLCC XC contribution to stress (GPa): + 79.435401922901661 0.032399294038985 0.064404043184098 + 0.032399294038985 79.816131657965670 -0.043923671048935 + 0.064404043184098 -0.043923671048935 78.968481292935309 + +XC contribution to stress (GPa): + 78.203103012391537 0.029337857907076 0.060898079606706 + 0.029337857907076 78.545739401423276 -0.037033296667585 + 0.060898079606706 -0.037033296667585 77.795044224428239 +Time for calculating exchange-correlation stress components: 10.304 ms +Start calculating local components of stress ... +time for sorting and interpolate pseudopotential: 0.608 ms, time for Allreduce/Reduce: 0.002 ms + +Electrostatics contribution to stress (GPa): + 163.891703952491639 -0.009655917110949 -0.235549252698715 + -0.009655917110949 171.924483367752487 -0.159352205394416 + -0.235549252698715 -0.159352205394416 158.030725062918549 +Time for calculating local stress components: 13.513 ms +Start calculating stress contributions from kinetic and nonlocal psp. + +Non-local contribution to stress (GPa): + -92.085915695480367 -0.183208042088755 -0.360281656104312 + -0.183208042088755 -95.430561206957307 0.249951748643007 + -0.360281656104312 0.249951748643007 -88.852575271251936 + +Kinetic contribution to stress (GPa): + -163.883178003471954 -0.041896350843420 -0.121054400251461 + -0.041896350843420 -144.840382462531267 -0.145181695977805 + -0.121054400251461 -0.145181695977805 -176.891433611507694 +Time for calculating nonlocal+kinetic stress components: 0.538 ms + +Electronic contribution to stress (GPa): + -13.874286734069148 -0.205422452136048 -0.655987229447783 + -0.205422452136048 10.199279099687184 -0.091615449396799 + -0.655987229447783 -0.091615449396799 -29.918239595412860 +The program took 0.200 s. diff --git a/tests/outputs/Al_socket_volchange.sparc/single-points/sp_image06/13_Al_3_1.9_1.9_pbe_n_v1.0.psp8 b/tests/outputs/Al_socket_volchange.sparc/single-points/sp_image06/13_Al_3_1.9_1.9_pbe_n_v1.0.psp8 new file mode 100644 index 00000000..04fb29e4 --- /dev/null +++ b/tests/outputs/Al_socket_volchange.sparc/single-points/sp_image06/13_Al_3_1.9_1.9_pbe_n_v1.0.psp8 @@ -0,0 +1,3686 @@ +Al ONCVPSP-4.0.1 r_core= 1.92652 1.94971 1.94971 + 13.0000 3.0000 220721 zatom,zion,pspd + 8 11 2 4 600 0 pspcod,pspxc,lmax,lloc,mmax,r2well + 5.99000000 5.00000000 0.00000000 rchrg fchrg qchrg + 2 2 2 0 0 nproj + 1 1 extension_switch + 0 3.9020927307898E+00 3.2229335348000E-01 + 1 0.0000000000000E+00 -4.4526610176732E-10 1.3609380011825E-09 + 2 1.0000000000000E-02 3.6237216640807E-02 -2.4226846868975E-02 + 3 2.0000000000000E-02 7.2388363722540E-02 -4.8245715403825E-02 + 4 3.0000000000000E-02 1.0836819360102E-01 -7.1851066883961E-02 + 5 4.0000000000000E-02 1.4409309274637E-01 -9.4842212312218E-02 + 6 5.0000000000000E-02 1.7948187462598E-01 -1.1702566386781E-01 + 7 6.0000000000000E-02 2.1445654389821E-01 -1.3821739924576E-01 + 8 7.0000000000000E-02 2.4894302288219E-01 -1.5824501146116E-01 + 9 8.0000000000000E-02 2.8287183171482E-01 -1.7694971805722E-01 + 10 9.0000000000000E-02 3.1617871415235E-01 -1.9418820532762E-01 + 11 1.0000000000000E-01 3.4880520161627E-01 -2.0983428512506E-01 + 12 1.1000000000000E-01 3.8069910881252E-01 -2.2378034405738E-01 + 13 1.2000000000000E-01 4.1181495506212E-01 -2.3593856734408E-01 + 14 1.3000000000000E-01 4.4211430635978E-01 -2.4624192228955E-01 + 15 1.4000000000000E-01 4.7156603411496E-01 -2.5464488919460E-01 + 16 1.5000000000000E-01 5.0014648751702E-01 -2.6112393054125E-01 + 17 1.6000000000000E-01 5.2783957748935E-01 -2.6567769241064E-01 + 18 1.7000000000000E-01 5.5463677124663E-01 -2.6832693529572E-01 + 19 1.8000000000000E-01 5.8053699753102E-01 -2.6911419470965E-01 + 20 1.9000000000000E-01 6.0554646366524E-01 -2.6810317523093E-01 + 21 2.0000000000000E-01 6.2967838661081E-01 -2.6537788482759E-01 + 22 2.1000000000000E-01 6.5295264124573E-01 -2.6104151942980E-01 + 23 2.2000000000000E-01 6.7539533006527E-01 -2.5521511073309E-01 + 24 2.3000000000000E-01 6.9703827945138E-01 -2.4803595308074E-01 + 25 2.4000000000000E-01 7.1791846853852E-01 -2.3965582795676E-01 + 26 2.5000000000000E-01 7.3807739751719E-01 -2.3023904709099E-01 + 27 2.6000000000000E-01 7.5756040294976E-01 -2.1996033740344E-01 + 28 2.7000000000000E-01 7.7641592831979E-01 -2.0900259297162E-01 + 29 2.8000000000000E-01 7.9469475858622E-01 -1.9755452086665E-01 + 30 2.9000000000000E-01 8.1244922796210E-01 -1.8580820905300E-01 + 31 3.0000000000000E-01 8.2973241047828E-01 -1.7395664556500E-01 + 32 3.1000000000000E-01 8.4659730312097E-01 -1.6219121884875E-01 + 33 3.2000000000000E-01 8.6309601144629E-01 -1.5069922948127E-01 + 34 3.3000000000000E-01 8.7927894757233E-01 -1.3966144344630E-01 + 35 3.4000000000000E-01 8.9519405033009E-01 -1.2924971675562E-01 + 36 3.5000000000000E-01 9.1088603712034E-01 -1.1962472046137E-01 + 37 3.6000000000000E-01 9.2639569667547E-01 -1.1093379401607E-01 + 38 3.7000000000000E-01 9.4175923146853E-01 -1.0330895351282E-01 + 39 3.8000000000000E-01 9.5700765795045E-01 -9.6865079597865E-02 + 40 3.9000000000000E-01 9.7216627213696E-01 -9.1698307806427E-02 + 41 4.0000000000000E-01 9.8725418731707E-01 -8.7884641756803E-02 + 42 4.1000000000000E-01 1.0022839498227E+00 -8.5478807071773E-02 + 43 4.2000000000000E-01 1.0172612378945E+00 -8.4513361110012E-02 + 44 4.3000000000000E-01 1.0321846477124E+00 -8.4998070614668E-02 + 45 4.4000000000000E-01 1.0470455696396E+00 -8.6919566257464E-02 + 46 4.5000000000000E-01 1.0618281566726E+00 -9.0241279807683E-02 + 47 4.6000000000000E-01 1.0765093860039E+00 -9.4903666327211E-02 + 48 4.7000000000000E-01 1.0910592135035E+00 -1.0082471042064E-01 + 49 4.8000000000000E-01 1.1054408198228E+00 -1.0790071219541E-01 + 50 4.9000000000000E-01 1.1196109457348E+00 -1.1600734524805E-01 + 51 5.0000000000000E-01 1.1335203132541E+00 -1.2500097572933E-01 + 52 5.1000000000000E-01 1.1471141280495E+00 -1.3472022839180E-01 + 53 5.2000000000000E-01 1.1603326576761E+00 -1.4498778252372E-01 + 54 5.3000000000000E-01 1.1731118792328E+00 -1.5561237786090E-01 + 55 5.4000000000000E-01 1.1853841891925E+00 -1.6639100797510E-01 + 56 5.5000000000000E-01 1.1970791673827E+00 -1.7711127629499E-01 + 57 5.6000000000000E-01 1.2081243864103E+00 -1.8755388785372E-01 + 58 5.7000000000000E-01 1.2184462572378E+00 -1.9749524809769E-01 + 59 5.8000000000000E-01 1.2279709011430E+00 -2.0671013865926E-01 + 60 5.9000000000000E-01 1.2366250379216E+00 -2.1497443890806E-01 + 61 6.0000000000000E-01 1.2443368799445E+00 -2.2206786136581E-01 + 62 6.1000000000000E-01 1.2510370215488E+00 -2.2777666870860E-01 + 63 6.2000000000000E-01 1.2566593132295E+00 -2.3189634009414E-01 + 64 6.3000000000000E-01 1.2611417102151E+00 -2.3423415494107E-01 + 65 6.4000000000000E-01 1.2644270852388E+00 -2.3461166305067E-01 + 66 6.5000000000000E-01 1.2664639956759E+00 -2.3286701109020E-01 + 67 6.6000000000000E-01 1.2672073956818E+00 -2.2885709694290E-01 + 68 6.7000000000000E-01 1.2666192845497E+00 -2.2245952525276E-01 + 69 6.8000000000000E-01 1.2646692831888E+00 -2.1357433963802E-01 + 70 6.9000000000000E-01 1.2613351314078E+00 -2.0212550948891E-01 + 71 7.0000000000000E-01 1.2566030995589E+00 -1.8806215197808E-01 + 72 7.1000000000000E-01 1.2504683090507E+00 -1.7135947286556E-01 + 73 7.2000000000000E-01 1.2429349572528E+00 -1.5201941284132E-01 + 74 7.3000000000000E-01 1.2340164433976E+00 -1.3007098948302E-01 + 75 7.4000000000000E-01 1.2237353932026E+00 -1.0557032837508E-01 + 76 7.5000000000000E-01 1.2121235810926E+00 -7.8600380500836E-02 + 77 7.6000000000000E-01 1.1992217500764E+00 -4.9270326640719E-02 + 78 7.7000000000000E-01 1.1850793305124E+00 -1.7714673143061E-02 + 79 7.8000000000000E-01 1.1697540601690E+00 1.5907952956873E-02 + 80 7.9000000000000E-01 1.1533115091423E+00 5.1416297956352E-02 + 81 8.0000000000000E-01 1.1358245143075E+00 8.8608249701278E-02 + 82 8.1000000000000E-01 1.1173725290545E+00 1.2726286177798E-01 + 83 8.2000000000000E-01 1.0980408950690E+00 1.6714261236960E-01 + 84 8.3000000000000E-01 1.0779200438615E+00 2.0799587360054E-01 + 85 8.4000000000000E-01 1.0571046366028E+00 2.4955956458546E-01 + 86 8.5000000000000E-01 1.0356926515927E+00 2.9156195908248E-01 + 87 8.6000000000000E-01 1.0137844293481E+00 3.3372561665236E-01 + 88 8.7000000000000E-01 9.9148168585317E-01 3.7577040456971E-01 + 89 8.8000000000000E-01 9.6888650494746E-01 4.1741657644119E-01 + 90 8.9000000000000E-01 9.4610032114398E-01 4.5838787257470E-01 + 91 9.0000000000000E-01 9.2322290435369E-01 4.9841460662669E-01 + 92 9.1000000000000E-01 9.0035135805101E-01 5.3723670293993E-01 + 93 9.2000000000000E-01 8.7757914234098E-01 5.7460664927221E-01 + 94 9.3000000000000E-01 8.5499513318318E-01 6.1029233031438E-01 + 95 9.4000000000000E-01 8.3268272869381E-01 6.4407970848687E-01 + 96 9.5000000000000E-01 8.1071901298647E-01 6.7577531998998E-01 + 97 9.6000000000000E-01 7.8917398743026E-01 7.0520855593946E-01 + 98 9.7000000000000E-01 7.6810987850514E-01 7.3223370063460E-01 + 99 9.8000000000000E-01 7.4758053062851E-01 7.5673170155295E-01 + 100 9.9000000000000E-01 7.2763089141933E-01 7.7861164852057E-01 + 101 1.0000000000000E+00 7.0829659586915E-01 7.9781194263759E-01 + 102 1.0100000000000E+00 6.8960365481276E-01 8.1430113890993E-01 + 103 1.0200000000000E+00 6.7156825194538E-01 8.2807845011992E-01 + 104 1.0300000000000E+00 6.5419665243330E-01 8.3917390321319E-01 + 105 1.0400000000000E+00 6.3748522492215E-01 8.4764814335042E-01 + 106 1.0500000000000E+00 6.2142057747563E-01 8.5359188472836E-01 + 107 1.0600000000000E+00 6.0597980669092E-01 8.5712501127014E-01 + 108 1.0700000000000E+00 5.9113085795341E-01 8.5839533426778E-01 + 109 1.0800000000000E+00 5.7683299351925E-01 8.5757701800560E-01 + 110 1.0900000000000E+00 5.6303736387466E-01 8.5486868822718E-01 + 111 1.1000000000000E+00 5.4968767661875E-01 8.5049124202117E-01 + 112 1.1100000000000E+00 5.3672095597565E-01 8.4468538121737E-01 + 113 1.1200000000000E+00 5.2406838496781E-01 8.3770889468903E-01 + 114 1.1300000000000E+00 5.1165622129068E-01 8.2983371799916E-01 + 115 1.1400000000000E+00 4.9940677703338E-01 8.2134280157060E-01 + 116 1.1500000000000E+00 4.8723945159552E-01 8.1252682098032E-01 + 117 1.1600000000000E+00 4.7507180647258E-01 8.0368076503468E-01 + 118 1.1700000000000E+00 4.6282067002458E-01 7.9510043896164E-01 + 119 1.1800000000000E+00 4.5040325991548E-01 7.8707892132675E-01 + 120 1.1900000000000E+00 4.3773831061728E-01 7.7990301413321E-01 + 121 1.2000000000000E+00 4.2474719321828E-01 7.7384972598479E-01 + 122 1.2100000000000E+00 4.1135501476151E-01 7.6918282817009E-01 + 123 1.2200000000000E+00 3.9749168446856E-01 7.6614952306123E-01 + 124 1.2300000000000E+00 3.8309293447398E-01 7.6497726331723E-01 + 125 1.2400000000000E+00 3.6810128310524E-01 7.6587075904436E-01 + 126 1.2500000000000E+00 3.5246692929054E-01 7.6900920830089E-01 + 127 1.2600000000000E+00 3.3614856734948E-01 7.7454378418099E-01 + 128 1.2700000000000E+00 3.1911411222513E-01 7.8259540915326E-01 + 129 1.2800000000000E+00 3.0134132613083E-01 7.9325284442623E-01 + 130 1.2900000000000E+00 2.8281833860326E-01 8.0657111889308E-01 + 131 1.3000000000000E+00 2.6354405307618E-01 8.2257031866142E-01 + 132 1.3100000000000E+00 2.4352843428823E-01 8.4123475439780E-01 + 133 1.3200000000000E+00 2.2279267210696E-01 8.6251251972444E-01 + 134 1.3300000000000E+00 2.0136921868648E-01 8.8631544971141E-01 + 135 1.3400000000000E+00 1.7930169724588E-01 9.1251948421111E-01 + 136 1.3500000000000E+00 1.5664468215767E-01 9.4096543638736E-01 + 137 1.3600000000000E+00 1.3346335144636E-01 9.7146016237570E-01 + 138 1.3700000000000E+00 1.0983301421506E-01 1.0037781235791E+00 + 139 1.3800000000000E+00 8.5838516906744E-02 1.0376633287647E+00 + 140 1.3900000000000E+00 6.1573533670679E-02 1.0728316388731E+00 + 141 1.4000000000000E+00 3.7139747412047E-02 1.1089734133753E+00 + 142 1.4100000000000E+00 1.2645929358662E-02 1.1457564731050E+00 + 143 1.4200000000000E+00 -1.1793073854096E-02 1.1828293508639E+00 + 144 1.4300000000000E+00 -3.6057435495273E-02 1.2198247977350E+00 + 145 1.4400000000000E+00 -6.0023515381761E-02 1.2563635100004E+00 + 146 1.4500000000000E+00 -8.3565085925359E-02 1.2920580388944E+00 + 147 1.4600000000000E+00 -1.0655460490848E-01 1.3265168431204E+00 + 148 1.4700000000000E+00 -1.2886452170802E-01 1.3593484422031E+00 + 149 1.4800000000000E+00 -1.5036860321538E-01 1.3901656273089E+00 + 150 1.4900000000000E+00 -1.7094326537695E-01 1.4185896851977E+00 + 151 1.5000000000000E+00 -1.9046889610512E-01 1.4442545904611E+00 + 152 1.5100000000000E+00 -2.0883115528847E-01 1.4668111211797E+00 + 153 1.5200000000000E+00 -2.2592223776103E-01 1.4859308535818E+00 + 154 1.5300000000000E+00 -2.4164208537653E-01 1.5013099922237E+00 + 155 1.5400000000000E+00 -2.5589953476796E-01 1.5126729936112E+00 + 156 1.5500000000000E+00 -2.6861338795561E-01 1.5197759430451E+00 + 157 1.5600000000000E+00 -2.7971339368934E-01 1.5224096467753E+00 + 158 1.5700000000000E+00 -2.8914112826794E-01 1.5204024042646E+00 + 159 1.5800000000000E+00 -2.9685076556069E-01 1.5136224284766E+00 + 160 1.5900000000000E+00 -3.0280972705376E-01 1.5019798855676E+00 + 161 1.6000000000000E+00 -3.0699920394537E-01 1.4854285291544E+00 + 162 1.6100000000000E+00 -3.0941454460649E-01 1.4639669084080E+00 + 163 1.6200000000000E+00 -3.1006550209501E-01 1.4376391335369E+00 + 164 1.6300000000000E+00 -3.0897633784683E-01 1.4065351867456E+00 + 165 1.6400000000000E+00 -3.0618577914674E-01 1.3707907714046E+00 + 166 1.6500000000000E+00 -3.0174682950314E-01 1.3305866969482E+00 + 167 1.6600000000000E+00 -2.9572643257876E-01 1.2861478018175E+00 + 168 1.6700000000000E+00 -2.8820499186509E-01 1.2377414215853E+00 + 169 1.6800000000000E+00 -2.7927574980305E-01 1.1856754141546E+00 + 170 1.6900000000000E+00 -2.6904403153899E-01 1.1302957585822E+00 + 171 1.7000000000000E+00 -2.5762635993983E-01 1.0719837485787E+00 + 172 1.7100000000000E+00 -2.4514944986453E-01 1.0111528060387E+00 + 173 1.7200000000000E+00 -2.3174909098254E-01 9.4824494400473E-01 + 174 1.7300000000000E+00 -2.1756892963152E-01 8.8372691223362E-01 + 175 1.7400000000000E+00 -2.0275916130183E-01 8.1808606195443E-01 + 176 1.7500000000000E+00 -1.8747514631342E-01 7.5182596947144E-01 + 177 1.7600000000000E+00 -1.7187596209956E-01 6.8546186091191E-01 + 178 1.7700000000000E+00 -1.5612290622350E-01 6.1951588264229E-01 + 179 1.7800000000000E+00 -1.4037796482060E-01 5.5451226363910E-01 + 180 1.7900000000000E+00 -1.2480226157110E-01 4.9097241738319E-01 + 181 1.8000000000000E+00 -1.0955450051568E-01 4.2941002464911E-01 + 182 1.8100000000000E+00 -9.4789438773465E-02 3.7032621736759E-01 + 183 1.8200000000000E+00 -8.0656324284123E-02 3.1420462429227E-01 + 184 1.8300000000000E+00 -6.7297505837702E-02 2.6150705383035E-01 + 185 1.8400000000000E+00 -5.4849084202917E-02 2.1267590243222E-01 + 186 1.8500000000000E+00 -4.3437508052910E-02 1.6812240181028E-01 + 187 1.8600000000000E+00 -3.3174898028252E-02 1.2821091056832E-01 + 188 1.8700000000000E+00 -2.4161069616334E-02 9.3266495933668E-02 + 189 1.8800000000000E+00 -1.6482323691684E-02 6.3570970912343E-02 + 190 1.8900000000000E+00 -1.0210609454547E-02 3.9360255899480E-02 + 191 1.9000000000000E+00 -5.4048638966018E-03 2.0830072751187E-02 + 192 1.9100000000000E+00 -2.0858734062744E-03 8.0393670034514E-03 + 193 1.9200000000000E+00 -3.6980760350374E-04 1.4257547580075E-03 + 194 1.9300000000000E+00 4.8086080050191E-05 -1.8554054000548E-04 + 195 1.9400000000000E+00 -9.0394501798162E-06 3.4860632451168E-05 + 196 1.9500 0. -0. + 197 1.9600 0. -0. + 198 1.9700 0. -0. + 199 1.9800 0. 0. + 200 1.9900 0. 0. + 201 2.0000 0. 0. + 202 2.0100 0. 0. + 203 2.0200 0. 0. + 204 2.0300 0. 0. + 205 2.0400 0. 0. + 206 2.0500 0. 0. + 207 2.0600 0. 0. + 208 2.0700 0. 0. + 209 2.0800 0. 0. + 210 2.0900 0. 0. + 211 2.1000 0. 0. + 212 2.1100 0. 0. + 213 2.1200 0. 0. + 214 2.1300 0. 0. + 215 2.1400 0. 0. + 216 2.1500 0. 0. + 217 2.1600 0. 0. + 218 2.1700 0. 0. + 219 2.1800 0. 0. + 220 2.1900 0. 0. + 221 2.2000 0. 0. + 222 2.2100 0. 0. + 223 2.2200 0. 0. + 224 2.2300 0. 0. + 225 2.2400 0. 0. + 226 2.2500 0. 0. + 227 2.2600 0. 0. + 228 2.2700 0. 0. + 229 2.2800 0. 0. + 230 2.2900 0. 0. + 231 2.3000 0. 0. + 232 2.3100 0. 0. + 233 2.3200 0. 0. + 234 2.3300 0. 0. + 235 2.3400 0. 0. + 236 2.3500 0. 0. + 237 2.3600 0. 0. + 238 2.3700 0. 0. + 239 2.3800 0. 0. + 240 2.3900 0. 0. + 241 2.4000 0. 0. + 242 2.4100 0. 0. + 243 2.4200 0. 0. + 244 2.4300 0. 0. + 245 2.4400 0. 0. + 246 2.4500 0. 0. + 247 2.4600 0. 0. + 248 2.4700 0. 0. + 249 2.4800 0. 0. + 250 2.4900 0. 0. + 251 2.5000 0. 0. + 252 2.5100 0. 0. + 253 2.5200 0. 0. + 254 2.5300 0. 0. + 255 2.5400 0. 0. + 256 2.5500 0. 0. + 257 2.5600 0. 0. + 258 2.5700 0. 0. + 259 2.5800 0. 0. + 260 2.5900 0. 0. + 261 2.6000 0. 0. + 262 2.6100 0. 0. + 263 2.6200 0. 0. + 264 2.6300 0. 0. + 265 2.6400 0. 0. + 266 2.6500 0. 0. + 267 2.6600 0. 0. + 268 2.6700 0. 0. + 269 2.6800 0. 0. + 270 2.6900 0. 0. + 271 2.7000 0. 0. + 272 2.7100 0. 0. + 273 2.7200 0. 0. + 274 2.7300 0. 0. + 275 2.7400 0. 0. + 276 2.7500 0. 0. + 277 2.7600 0. 0. + 278 2.7700 0. 0. + 279 2.7800 0. 0. + 280 2.7900 0. 0. + 281 2.8000 0. 0. + 282 2.8100 0. 0. + 283 2.8200 0. 0. + 284 2.8300 0. 0. + 285 2.8400 0. 0. + 286 2.8500 0. 0. + 287 2.8600 0. 0. + 288 2.8700 0. 0. + 289 2.8800 0. 0. + 290 2.8900 0. 0. + 291 2.9000 0. 0. + 292 2.9100 0. 0. + 293 2.9200 0. 0. + 294 2.9300 0. 0. + 295 2.9400 0. 0. + 296 2.9500 0. 0. + 297 2.9600 0. 0. + 298 2.9700 0. 0. + 299 2.9800 0. 0. + 300 2.9900 0. 0. + 301 3.0000 0. 0. + 302 3.0100 0. 0. + 303 3.0200 0. 0. + 304 3.0300 0. 0. + 305 3.0400 0. 0. + 306 3.0500 0. 0. + 307 3.0600 0. 0. + 308 3.0700 0. 0. + 309 3.0800 0. 0. + 310 3.0900 0. 0. + 311 3.1000 0. 0. + 312 3.1100 0. 0. + 313 3.1200 0. 0. + 314 3.1300 0. 0. + 315 3.1400 0. 0. + 316 3.1500 0. 0. + 317 3.1600 0. 0. + 318 3.1700 0. 0. + 319 3.1800 0. 0. + 320 3.1900 0. 0. + 321 3.2000 0. 0. + 322 3.2100 0. 0. + 323 3.2200 0. 0. + 324 3.2300 0. 0. + 325 3.2400 0. 0. + 326 3.2500 0. 0. + 327 3.2600 0. 0. + 328 3.2700 0. 0. + 329 3.2800 0. 0. + 330 3.2900 0. 0. + 331 3.3000 0. 0. + 332 3.3100 0. 0. + 333 3.3200 0. 0. + 334 3.3300 0. 0. + 335 3.3400 0. 0. + 336 3.3500 0. 0. + 337 3.3600 0. 0. + 338 3.3700 0. 0. + 339 3.3800 0. 0. + 340 3.3900 0. 0. + 341 3.4000 0. 0. + 342 3.4100 0. 0. + 343 3.4200 0. 0. + 344 3.4300 0. 0. + 345 3.4400 0. 0. + 346 3.4500 0. 0. + 347 3.4600 0. 0. + 348 3.4700 0. 0. + 349 3.4800 0. 0. + 350 3.4900 0. 0. + 351 3.5000 0. 0. + 352 3.5100 0. 0. + 353 3.5200 0. 0. + 354 3.5300 0. 0. + 355 3.5400 0. 0. + 356 3.5500 0. 0. + 357 3.5600 0. 0. + 358 3.5700 0. 0. + 359 3.5800 0. 0. + 360 3.5900 0. 0. + 361 3.6000 0. 0. + 362 3.6100 0. 0. + 363 3.6200 0. 0. + 364 3.6300 0. 0. + 365 3.6400 0. 0. + 366 3.6500 0. 0. + 367 3.6600 0. 0. + 368 3.6700 0. 0. + 369 3.6800 0. 0. + 370 3.6900 0. 0. + 371 3.7000 0. 0. + 372 3.7100 0. 0. + 373 3.7200 0. 0. + 374 3.7300 0. 0. + 375 3.7400 0. 0. + 376 3.7500 0. 0. + 377 3.7600 0. 0. + 378 3.7700 0. 0. + 379 3.7800 0. 0. + 380 3.7900 0. 0. + 381 3.8000 0. 0. + 382 3.8100 0. 0. + 383 3.8200 0. 0. + 384 3.8300 0. 0. + 385 3.8400 0. 0. + 386 3.8500 0. 0. + 387 3.8600 0. 0. + 388 3.8700 0. 0. + 389 3.8800 0. 0. + 390 3.8900 0. 0. + 391 3.9000 0. 0. + 392 3.9100 0. 0. + 393 3.9200 0. 0. + 394 3.9300 0. 0. + 395 3.9400 0. 0. + 396 3.9500 0. 0. + 397 3.9600 0. 0. + 398 3.9700 0. 0. + 399 3.9800 0. 0. + 400 3.9900 0. 0. + 401 4.0000 0. 0. + 402 4.0100 0. 0. + 403 4.0200 0. 0. + 404 4.0300 0. 0. + 405 4.0400 0. 0. + 406 4.0500 0. 0. + 407 4.0600 0. 0. + 408 4.0700 0. 0. + 409 4.0800 0. 0. + 410 4.0900 0. 0. + 411 4.1000 0. 0. + 412 4.1100 0. 0. + 413 4.1200 0. 0. + 414 4.1300 0. 0. + 415 4.1400 0. 0. + 416 4.1500 0. 0. + 417 4.1600 0. 0. + 418 4.1700 0. 0. + 419 4.1800 0. 0. + 420 4.1900 0. 0. + 421 4.2000 0. 0. + 422 4.2100 0. 0. + 423 4.2200 0. 0. + 424 4.2300 0. 0. + 425 4.2400 0. 0. + 426 4.2500 0. 0. + 427 4.2600 0. 0. + 428 4.2700 0. 0. + 429 4.2800 0. 0. + 430 4.2900 0. 0. + 431 4.3000 0. 0. + 432 4.3100 0. 0. + 433 4.3200 0. 0. + 434 4.3300 0. 0. + 435 4.3400 0. 0. + 436 4.3500 0. 0. + 437 4.3600 0. 0. + 438 4.3700 0. 0. + 439 4.3800 0. 0. + 440 4.3900 0. 0. + 441 4.4000 0. 0. + 442 4.4100 0. 0. + 443 4.4200 0. 0. + 444 4.4300 0. 0. + 445 4.4400 0. 0. + 446 4.4500 0. 0. + 447 4.4600 0. 0. + 448 4.4700 0. 0. + 449 4.4800 0. 0. + 450 4.4900 0. 0. + 451 4.5000 0. 0. + 452 4.5100 0. 0. + 453 4.5200 0. 0. + 454 4.5300 0. 0. + 455 4.5400 0. 0. + 456 4.5500 0. 0. + 457 4.5600 0. 0. + 458 4.5700 0. 0. + 459 4.5800 0. 0. + 460 4.5900 0. 0. + 461 4.6000 0. 0. + 462 4.6100 0. 0. + 463 4.6200 0. 0. + 464 4.6300 0. 0. + 465 4.6400 0. 0. + 466 4.6500 0. 0. + 467 4.6600 0. 0. + 468 4.6700 0. 0. + 469 4.6800 0. 0. + 470 4.6900 0. 0. + 471 4.7000 0. 0. + 472 4.7100 0. 0. + 473 4.7200 0. 0. + 474 4.7300 0. 0. + 475 4.7400 0. 0. + 476 4.7500 0. 0. + 477 4.7600 0. 0. + 478 4.7700 0. 0. + 479 4.7800 0. 0. + 480 4.7900 0. 0. + 481 4.8000 0. 0. + 482 4.8100 0. 0. + 483 4.8200 0. 0. + 484 4.8300 0. 0. + 485 4.8400 0. 0. + 486 4.8500 0. 0. + 487 4.8600 0. 0. + 488 4.8700 0. 0. + 489 4.8800 0. 0. + 490 4.8900 0. 0. + 491 4.9000 0. 0. + 492 4.9100 0. 0. + 493 4.9200 0. 0. + 494 4.9300 0. 0. + 495 4.9400 0. 0. + 496 4.9500 0. 0. + 497 4.9600 0. 0. + 498 4.9700 0. 0. + 499 4.9800 0. 0. + 500 4.9900 0. 0. + 501 5.0000 0. 0. + 502 5.0100 0. 0. + 503 5.0200 0. 0. + 504 5.0300 0. 0. + 505 5.0400 0. 0. + 506 5.0500 0. 0. + 507 5.0600 0. 0. + 508 5.0700 0. 0. + 509 5.0800 0. 0. + 510 5.0900 0. 0. + 511 5.1000 0. 0. + 512 5.1100 0. 0. + 513 5.1200 0. 0. + 514 5.1300 0. 0. + 515 5.1400 0. 0. + 516 5.1500 0. 0. + 517 5.1600 0. 0. + 518 5.1700 0. 0. + 519 5.1800 0. 0. + 520 5.1900 0. 0. + 521 5.2000 0. 0. + 522 5.2100 0. 0. + 523 5.2200 0. 0. + 524 5.2300 0. 0. + 525 5.2400 0. 0. + 526 5.2500 0. 0. + 527 5.2600 0. 0. + 528 5.2700 0. 0. + 529 5.2800 0. 0. + 530 5.2900 0. 0. + 531 5.3000 0. 0. + 532 5.3100 0. 0. + 533 5.3200 0. 0. + 534 5.3300 0. 0. + 535 5.3400 0. 0. + 536 5.3500 0. 0. + 537 5.3600 0. 0. + 538 5.3700 0. 0. + 539 5.3800 0. 0. + 540 5.3900 0. 0. + 541 5.4000 0. 0. + 542 5.4100 0. 0. + 543 5.4200 0. 0. + 544 5.4300 0. 0. + 545 5.4400 0. 0. + 546 5.4500 0. 0. + 547 5.4600 0. 0. + 548 5.4700 0. 0. + 549 5.4800 0. 0. + 550 5.4900 0. 0. + 551 5.5000 0. 0. + 552 5.5100 0. 0. + 553 5.5200 0. 0. + 554 5.5300 0. 0. + 555 5.5400 0. 0. + 556 5.5500 0. 0. + 557 5.5600 0. 0. + 558 5.5700 0. 0. + 559 5.5800 0. 0. + 560 5.5900 0. 0. + 561 5.6000 0. 0. + 562 5.6100 0. 0. + 563 5.6200 0. 0. + 564 5.6300 0. 0. + 565 5.6400 0. 0. + 566 5.6500 0. 0. + 567 5.6600 0. 0. + 568 5.6700 0. 0. + 569 5.6800 0. 0. + 570 5.6900 0. 0. + 571 5.7000 0. 0. + 572 5.7100 0. 0. + 573 5.7200 0. 0. + 574 5.7300 0. 0. + 575 5.7400 0. 0. + 576 5.7500 0. 0. + 577 5.7600 0. 0. + 578 5.7700 0. 0. + 579 5.7800 0. 0. + 580 5.7900 0. 0. + 581 5.8000 0. 0. + 582 5.8100 0. 0. + 583 5.8200 0. 0. + 584 5.8300 0. 0. + 585 5.8400 0. 0. + 586 5.8500 0. 0. + 587 5.8600 0. 0. + 588 5.8700 0. 0. + 589 5.8800 0. 0. + 590 5.8900 0. 0. + 591 5.9000 0. 0. + 592 5.9100 0. 0. + 593 5.9200 0. 0. + 594 5.9300 0. 0. + 595 5.9400 0. 0. + 596 5.9500 0. 0. + 597 5.9600 0. 0. + 598 5.9700 0. 0. + 599 5.9800 0. 0. + 600 5.9900 0. 0. + 1 2.0252822697396E+00 3.7854215469311E-01 + 1 0.0000000000000E+00 3.5192408882889E-09 -2.8668541776633E-09 + 2 1.0000000000000E-02 2.5161059672502E-04 -4.6742789304119E-04 + 3 2.0000000000000E-02 9.9865782344347E-04 -1.8622047231846E-03 + 4 3.0000000000000E-02 2.2179236096426E-03 -4.1619227322192E-03 + 5 4.0000000000000E-02 3.8711612651851E-03 -7.3296100120759E-03 + 6 5.0000000000000E-02 5.9057637460695E-03 -1.1314286436412E-02 + 7 6.0000000000000E-02 8.2556855727425E-03 -1.6051730840245E-02 + 8 7.0000000000000E-02 1.0842604971830E-02 -2.1465448506370E-02 + 9 8.0000000000000E-02 1.3577309292921E-02 -2.7467825150430E-02 + 10 9.0000000000000E-02 1.6361283465063E-02 -3.3961450919219E-02 + 11 1.0000000000000E-01 1.9088478248363E-02 -4.0840595466017E-02 + 12 1.1000000000000E-01 2.1647232345852E-02 -4.7992812976321E-02 + 13 1.2000000000000E-01 2.3922320107120E-02 -5.5300654117640E-02 + 14 1.3000000000000E-01 2.5797094610452E-02 -6.2643460304570E-02 + 15 1.4000000000000E-01 2.7155694381738E-02 -6.9899214427270E-02 + 16 1.5000000000000E-01 2.7885280918135E-02 -7.6946421305477E-02 + 17 1.6000000000000E-01 2.7878273547995E-02 -8.3665990614220E-02 + 18 1.7000000000000E-01 2.7034547986082E-02 -8.9943094889061E-02 + 19 1.8000000000000E-01 2.5263565237922E-02 -9.5668975461157E-02 + 20 1.9000000000000E-01 2.2486398266713E-02 -1.0074266979300E-01 + 21 2.0000000000000E-01 1.8637625051628E-02 -1.0507263467707E-01 + 22 2.1000000000000E-01 1.3667058322520E-02 -1.0857824110936E-01 + 23 2.2000000000000E-01 7.5412843318327E-03 -1.1119111834026E-01 + 24 2.3000000000000E-01 2.4498549343067E-04 -1.1285632661494E-01 + 25 2.4000000000000E-01 -8.2179754522273E-03 -1.1353334041716E-01 + 26 2.5000000000000E-01 -1.7823728933435E-02 -1.1319682659510E-01 + 27 2.6000000000000E-01 -2.8527845453814E-02 -1.1183720453966E-01 + 28 2.7000000000000E-01 -4.0265067987568E-02 -1.0946097856956E-01 + 29 2.8000000000000E-01 -5.2949338079220E-02 -1.0609083581147E-01 + 30 2.9000000000000E-01 -6.6474119864881E-02 -1.0176550610738E-01 + 31 3.0000000000000E-01 -8.0713022149761E-02 -9.6539383789708E-02 + 32 3.1000000000000E-01 -9.5520714565304E-02 -9.0481914494603E-02 + 33 3.2000000000000E-01 -1.1073412974428E-01 -8.3676753488510E-02 + 34 3.3000000000000E-01 -1.2617393944864E-01 -7.6220705218914E-02 + 35 3.4000000000000E-01 -1.4164628871717E-01 -6.8222456921831E-02 + 36 3.5000000000000E-01 -1.5694476842033E-01 -5.9801122083963E-02 + 37 3.6000000000000E-01 -1.7185260316943E-01 -5.1084612325116E-02 + 38 3.7000000000000E-01 -1.8614502837245E-01 -4.2207858798197E-02 + 39 3.8000000000000E-01 -1.9959182740464E-01 -3.3310906464175E-02 + 40 3.9000000000000E-01 -2.1195999740719E-01 -2.4536906556018E-02 + 41 4.0000000000000E-01 -2.2301651017702E-01 -1.6030034170428E-02 + 42 4.1000000000000E-01 -2.3253113299460E-01 -7.9333591956754E-03 + 43 4.2000000000000E-01 -2.4027927307890E-01 -3.8669967844523E-04 + 44 4.3000000000000E-01 -2.4604480867715E-01 6.4755127614856E-03 + 45 4.4000000000000E-01 -2.4962286960361E-01 1.2526325752306E-02 + 46 4.5000000000000E-01 -2.5082253034214E-01 1.7648287804730E-02 + 47 4.6000000000000E-01 -2.4946937962016E-01 2.1735370032625E-02 + 48 4.7000000000000E-01 -2.4540793163989E-01 2.4694760320779E-02 + 49 4.8000000000000E-01 -2.3850384590186E-01 2.6448503771036E-02 + 50 4.9000000000000E-01 -2.2864592475575E-01 2.6934965092674E-02 + 51 5.0000000000000E-01 -2.1574786043820E-01 2.6110090779802E-02 + 52 5.1000000000000E-01 -1.9974970637430E-01 2.3948451411019E-02 + 53 5.2000000000000E-01 -1.8061905089160E-01 2.0444047183362E-02 + 54 5.3000000000000E-01 -1.5835187518027E-01 1.5610862818542E-02 + 55 5.4000000000000E-01 -1.3297308128446E-01 9.4831612162033E-03 + 56 5.5000000000000E-01 -1.0453668007707E-01 2.1155086344941E-03 + 57 5.6000000000000E-01 -7.3125633499344E-02 -6.4174722910978E-03 + 58 5.7000000000000E-01 -3.8851349783511E-02 -1.6021621770399E-02 + 59 5.8000000000000E-01 -1.8528348614068E-03 -2.6584030761473E-02 + 60 5.9000000000000E-01 3.7704492361853E-02 -3.7974090368325E-02 + 61 6.0000000000000E-01 7.9630308782664E-02 -5.0044791988226E-02 + 62 6.1000000000000E-01 1.2371120355456E-01 -6.2634264016313E-02 + 63 6.2000000000000E-01 1.6971278175900E-01 -7.5567527626511E-02 + 64 6.3000000000000E-01 2.1738203096579E-01 -8.8658451062811E-02 + 65 6.4000000000000E-01 2.6644992278769E-01 -1.0171187903543E-01 + 66 6.5000000000000E-01 3.1663421830214E-01 -1.1452591126194E-01 + 67 6.6000000000000E-01 3.6764244336473E-01 -1.2689430195984E-01 + 68 6.7000000000000E-01 4.1917499741257E-01 -1.3860895021608E-01 + 69 6.8000000000000E-01 4.7092835738675E-01 -1.4946244965819E-01 + 70 6.9000000000000E-01 5.2259833691915E-01 -1.5925066475370E-01 + 71 7.0000000000000E-01 5.7388335995299E-01 -1.6777530038706E-01 + 72 7.1000000000000E-01 6.2448770751468E-01 -1.7484643111791E-01 + 73 7.2000000000000E-01 6.7412469643592E-01 -1.8028495671897E-01 + 74 7.3000000000000E-01 7.2251974944185E-01 -1.8392495122600E-01 + 75 7.4000000000000E-01 7.6941331716943E-01 -1.8561587380156E-01 + 76 7.5000000000000E-01 8.1456361434796E-01 -1.8522461120910E-01 + 77 7.6000000000000E-01 8.5774913454328E-01 -1.8263732359661E-01 + 78 7.7000000000000E-01 8.9877091051284E-01 -1.7776106757937E-01 + 79 7.8000000000000E-01 9.3745449031090E-01 -1.7052517326207E-01 + 80 7.9000000000000E-01 9.7365160278241E-01 -1.6088235481979E-01 + 81 8.0000000000000E-01 1.0072414899502E+00 -1.4880953752987E-01 + 82 8.1000000000000E-01 1.0381318879833E+00 -1.3430838767091E-01 + 83 8.2000000000000E-01 1.0662596428847E+00 -1.1740553543922E-01 + 84 8.3000000000000E-01 1.0915909516950E+00 -9.8152484928225E-02 + 85 8.4000000000000E-01 1.1141212248228E+00 -7.6625209225166E-02 + 86 8.5000000000000E-01 1.1338745700094E+00 -5.2923432749532E-02 + 87 8.6000000000000E-01 1.1509029033702E+00 -2.7169607037882E-02 + 88 8.7000000000000E-01 1.1652846978415E+00 4.9240978352701E-04 + 89 8.8000000000000E-01 1.1771233841593E+00 2.9898955655427E-02 + 90 8.9000000000000E-01 1.1865454241252E+00 6.0868431394778E-02 + 91 9.0000000000000E-01 1.1936980803236E+00 9.3203410083351E-02 + 92 9.1000000000000E-01 1.1987469105784E+00 1.2669296411172E-01 + 93 9.2000000000000E-01 1.2018730192313E+00 1.6111518189483E-01 + 94 9.3000000000000E-01 1.2032701007194E+00 1.9623984354821E-01 + 95 9.4000000000000E-01 1.2031413139028E+00 2.3183122245750E-01 + 96 9.5000000000000E-01 1.2016960280798E+00 2.6765097772194E-01 + 97 9.6000000000000E-01 1.1991464836076E+00 3.0346110093278E-01 + 98 9.7000000000000E-01 1.1957044114868E+00 3.3902687968433E-01 + 99 9.8000000000000E-01 1.1915776571416E+00 3.7411983962539E-01 + 100 9.9000000000000E-01 1.1869668539259E+00 4.0852062675395E-01 + 101 1.0000000000000E+00 1.1820621915934E+00 4.4202179204497E-01 + 102 1.0100000000000E+00 1.1770403240965E+00 4.7443044137597E-01 + 103 1.0200000000000E+00 1.1720614596156E+00 5.0557071507614E-01 + 104 1.0300000000000E+00 1.1672666736999E+00 5.3528606325410E-01 + 105 1.0400000000000E+00 1.1627754838283E+00 5.6344128533888E-01 + 106 1.0500000000000E+00 1.1586837206161E+00 5.8992430497694E-01 + 107 1.0600000000000E+00 1.1550617273218E+00 6.1464765452994E-01 + 108 1.0700000000000E+00 1.1519529153104E+00 6.3754964687542E-01 + 109 1.0800000000000E+00 1.1493726987224E+00 6.5859521599882E-01 + 110 1.0900000000000E+00 1.1473078268723E+00 6.7777641191021E-01 + 111 1.1000000000000E+00 1.1457161278768E+00 6.9511253970310E-01 + 112 1.1100000000000E+00 1.1445266717827E+00 7.1064993701819E-01 + 113 1.1200000000000E+00 1.1436403560726E+00 7.2446138874244E-01 + 114 1.1300000000000E+00 1.1429309109495E+00 7.3664518240423E-01 + 115 1.1400000000000E+00 1.1422463163121E+00 7.4732381235056E-01 + 116 1.1500000000000E+00 1.1414106168820E+00 7.5664234537420E-01 + 117 1.1600000000000E+00 1.1402261166304E+00 7.6476646491303E-01 + 118 1.1700000000000E+00 1.1384759285133E+00 7.7188021523975E-01 + 119 1.1800000000000E+00 1.1359268506497E+00 7.7818347112162E-01 + 120 1.1900000000000E+00 1.1323325355253E+00 7.8388916221289E-01 + 121 1.2000000000000E+00 1.1274369146150E+00 7.8922028490413E-01 + 122 1.2100000000000E+00 1.1209778370947E+00 7.9440673742095E-01 + 123 1.2200000000000E+00 1.1126908780392E+00 7.9968201663914E-01 + 124 1.2300000000000E+00 1.1023132687962E+00 8.0527981727843E-01 + 125 1.2400000000000E+00 1.0895879000655E+00 8.1143057586462E-01 + 126 1.2500000000000E+00 1.0742673466654E+00 8.1835800305473E-01 + 127 1.2600000000000E+00 1.0561178620466E+00 8.2627564859578E-01 + 128 1.2700000000000E+00 1.0349232903340E+00 8.3538354331968E-01 + 129 1.2800000000000E+00 1.0104888440525E+00 8.4586496215210E-01 + 130 1.2900000000000E+00 9.8264469671770E-01 8.5788335114711E-01 + 131 1.3000000000000E+00 9.5124934115110E-01 8.7157946003532E-01 + 132 1.3100000000000E+00 9.1619266668700E-01 8.8706871972600E-01 + 133 1.3200000000000E+00 8.7739871134190E-01 9.0443890165578E-01 + 134 1.3300000000000E+00 8.3482804852123E-01 9.2374809282378E-01 + 135 1.3400000000000E+00 7.8847977186185E-01 9.4502301686964E-01 + 136 1.3500000000000E+00 7.3839304633482E-01 9.6825772764703E-01 + 137 1.3600000000000E+00 6.8464819868518E-01 9.9341269748984E-01 + 138 1.3700000000000E+00 6.2736732565523E-01 1.0204143177659E+00 + 139 1.3800000000000E+00 5.6671440408884E-01 1.0491548244817E+00 + 140 1.3900000000000E+00 5.0289489295456E-01 1.0794926566356E+00 + 141 1.4000000000000E+00 4.3615482340259E-01 1.1112532498379E+00 + 142 1.4100000000000E+00 3.6677937922619E-01 1.1442302624066E+00 + 143 1.4200000000000E+00 2.9509097631907E-01 1.1781872258599E+00 + 144 1.4300000000000E+00 2.2144685593879E-01 1.2128596064668E+00 + 145 1.4400000000000E+00 1.4623621268450E-01 1.2479572593542E+00 + 146 1.4500000000000E+00 6.9876883965658E-02 1.2831672517157E+00 + 147 1.4600000000000E+00 -7.1883665937190E-03 1.3181570268917E+00 + 148 1.4700000000000E+00 -8.4495934109491E-02 1.3525778766616E+00 + 149 1.4800000000000E+00 -1.6156578314722E-01 1.3860686849806E+00 + 150 1.4900000000000E+00 -2.3790613716809E-01 1.4182599026983E+00 + 151 1.5000000000000E+00 -3.1301839579664E-01 1.4487777095409E+00 + 152 1.5100000000000E+00 -3.8640222568218E-01 1.4772483168947E+00 + 153 1.5200000000000E+00 -4.5756076802719E-01 1.5033023626933E+00 + 154 1.5300000000000E+00 -5.2600590381452E-01 1.5265793480492E+00 + 155 1.5400000000000E+00 -5.9126351641844E-01 1.5467320641935E+00 + 156 1.5500000000000E+00 -6.5287869063882E-01 1.5634309578062E+00 + 157 1.5600000000000E+00 -7.1042078727687E-01 1.5763683829572E+00 + 158 1.5700000000000E+00 -7.6348833317442E-01 1.5852626886273E+00 + 159 1.5800000000000E+00 -8.1171366816437E-01 1.5898620921410E+00 + 160 1.5900000000000E+00 -8.5476729261153E-01 1.5899482907999E+00 + 161 1.6000000000000E+00 -8.9236186214186E-01 1.5853397665502E+00 + 162 1.6100000000000E+00 -9.2425577973096E-01 1.5758947416050E+00 + 163 1.6200000000000E+00 -9.5025633951191E-01 1.5615137465584E+00 + 164 1.6300000000000E+00 -9.7022238142921E-01 1.5421417666258E+00 + 165 1.6400000000000E+00 -9.8406642112848E-01 1.5177699361599E+00 + 166 1.6500000000000E+00 -9.9175622522692E-01 1.4884367565244E+00 + 167 1.6600000000000E+00 -9.9331580822361E-01 1.4542288176325E+00 + 168 1.6700000000000E+00 -9.8882583376341E-01 1.4152810089759E+00 + 169 1.6800000000000E+00 -9.7842340966356E-01 1.3717762116816E+00 + 170 1.6900000000000E+00 -9.6230127297789E-01 1.3239444689856E+00 + 171 1.7000000000000E+00 -9.4070636832662E-01 1.2720616384397E+00 + 172 1.7100000000000E+00 -9.1393782967989E-01 1.2164475350868E+00 + 173 1.7200000000000E+00 -8.8234438266779E-01 1.1574635807000E+00 + 174 1.7300000000000E+00 -8.4632119121563E-01 1.0955099798940E+00 + 175 1.7400000000000E+00 -8.0630617879186E-01 1.0310224494310E+00 + 176 1.7500000000000E+00 -7.6277586073492E-01 9.6446853228353E-01 + 177 1.7600000000000E+00 -7.1624072989748E-01 8.9634353291696E-01 + 178 1.7700000000000E+00 -6.6724024318180E-01 8.2716611476997E-01 + 179 1.7800000000000E+00 -6.1633746133891E-01 7.5747360497771E-01 + 180 1.7900000000000E+00 -5.6411339861788E-01 6.8781705494319E-01 + 181 1.8000000000000E+00 -5.1116114245251E-01 6.1875610847059E-01 + 182 1.8100000000000E+00 -4.5807980624056E-01 5.5085373138829E-01 + 183 1.8200000000000E+00 -4.0546837678240E-01 4.8467085128566E-01 + 184 1.8300000000000E+00 -3.5391955582456E-01 4.2076102485343E-01 + 185 1.8400000000000E+00 -3.0401353002782E-01 3.5966487612878E-01 + 186 1.8500000000000E+00 -2.5631187752900E-01 3.0190461594386E-01 + 187 1.8600000000000E+00 -2.1135381630777E-01 2.4798167459996E-01 + 188 1.8700000000000E+00 -1.6965049781578E-01 1.9837131518899E-01 + 189 1.8800000000000E+00 -1.3167245017664E-01 1.5350792134018E-01 + 190 1.8900000000000E+00 -9.7849074849526E-02 1.1378786022816E-01 + 191 1.9000000000000E+00 -6.8564234590286E-02 7.9565667633433E-02 + 192 1.9100000000000E+00 -4.4152243907078E-02 5.1150583225683E-02 + 193 1.9200000000000E+00 -2.4902826628267E-02 2.8813302764518E-02 + 194 1.9300000000000E+00 -1.0976118325706E-02 1.2688635723805E-02 + 195 1.9400000000000E+00 -2.7485814407191E-03 3.1758001975503E-03 + 196 1.9500000000000E+00 2.6288052426677E-05 -3.0443901718058E-05 + 197 1.9600000000000E+00 4.8351689568342E-05 -5.5848044296363E-05 + 198 1.9700 -0. 0. + 199 1.9800 0. -0. + 200 1.9900 0. -0. + 201 2.0000 0. 0. + 202 2.0100 0. 0. + 203 2.0200 0. 0. + 204 2.0300 0. 0. + 205 2.0400 0. 0. + 206 2.0500 0. 0. + 207 2.0600 0. 0. + 208 2.0700 0. 0. + 209 2.0800 0. 0. + 210 2.0900 0. 0. + 211 2.1000 0. 0. + 212 2.1100 0. 0. + 213 2.1200 0. 0. + 214 2.1300 0. 0. + 215 2.1400 0. 0. + 216 2.1500 0. 0. + 217 2.1600 0. 0. + 218 2.1700 0. 0. + 219 2.1800 0. 0. + 220 2.1900 0. 0. + 221 2.2000 0. 0. + 222 2.2100 0. 0. + 223 2.2200 0. 0. + 224 2.2300 0. 0. + 225 2.2400 0. 0. + 226 2.2500 0. 0. + 227 2.2600 0. 0. + 228 2.2700 0. 0. + 229 2.2800 0. 0. + 230 2.2900 0. 0. + 231 2.3000 0. 0. + 232 2.3100 0. 0. + 233 2.3200 0. 0. + 234 2.3300 0. 0. + 235 2.3400 0. 0. + 236 2.3500 0. 0. + 237 2.3600 0. 0. + 238 2.3700 0. 0. + 239 2.3800 0. 0. + 240 2.3900 0. 0. + 241 2.4000 0. 0. + 242 2.4100 0. 0. + 243 2.4200 0. 0. + 244 2.4300 0. 0. + 245 2.4400 0. 0. + 246 2.4500 0. 0. + 247 2.4600 0. 0. + 248 2.4700 0. 0. + 249 2.4800 0. 0. + 250 2.4900 0. 0. + 251 2.5000 0. 0. + 252 2.5100 0. 0. + 253 2.5200 0. 0. + 254 2.5300 0. 0. + 255 2.5400 0. 0. + 256 2.5500 0. 0. + 257 2.5600 0. 0. + 258 2.5700 0. 0. + 259 2.5800 0. 0. + 260 2.5900 0. 0. + 261 2.6000 0. 0. + 262 2.6100 0. 0. + 263 2.6200 0. 0. + 264 2.6300 0. 0. + 265 2.6400 0. 0. + 266 2.6500 0. 0. + 267 2.6600 0. 0. + 268 2.6700 0. 0. + 269 2.6800 0. 0. + 270 2.6900 0. 0. + 271 2.7000 0. 0. + 272 2.7100 0. 0. + 273 2.7200 0. 0. + 274 2.7300 0. 0. + 275 2.7400 0. 0. + 276 2.7500 0. 0. + 277 2.7600 0. 0. + 278 2.7700 0. 0. + 279 2.7800 0. 0. + 280 2.7900 0. 0. + 281 2.8000 0. 0. + 282 2.8100 0. 0. + 283 2.8200 0. 0. + 284 2.8300 0. 0. + 285 2.8400 0. 0. + 286 2.8500 0. 0. + 287 2.8600 0. 0. + 288 2.8700 0. 0. + 289 2.8800 0. 0. + 290 2.8900 0. 0. + 291 2.9000 0. 0. + 292 2.9100 0. 0. + 293 2.9200 0. 0. + 294 2.9300 0. 0. + 295 2.9400 0. 0. + 296 2.9500 0. 0. + 297 2.9600 0. 0. + 298 2.9700 0. 0. + 299 2.9800 0. 0. + 300 2.9900 0. 0. + 301 3.0000 0. 0. + 302 3.0100 0. 0. + 303 3.0200 0. 0. + 304 3.0300 0. 0. + 305 3.0400 0. 0. + 306 3.0500 0. 0. + 307 3.0600 0. 0. + 308 3.0700 0. 0. + 309 3.0800 0. 0. + 310 3.0900 0. 0. + 311 3.1000 0. 0. + 312 3.1100 0. 0. + 313 3.1200 0. 0. + 314 3.1300 0. 0. + 315 3.1400 0. 0. + 316 3.1500 0. 0. + 317 3.1600 0. 0. + 318 3.1700 0. 0. + 319 3.1800 0. 0. + 320 3.1900 0. 0. + 321 3.2000 0. 0. + 322 3.2100 0. 0. + 323 3.2200 0. 0. + 324 3.2300 0. 0. + 325 3.2400 0. 0. + 326 3.2500 0. 0. + 327 3.2600 0. 0. + 328 3.2700 0. 0. + 329 3.2800 0. 0. + 330 3.2900 0. 0. + 331 3.3000 0. 0. + 332 3.3100 0. 0. + 333 3.3200 0. 0. + 334 3.3300 0. 0. + 335 3.3400 0. 0. + 336 3.3500 0. 0. + 337 3.3600 0. 0. + 338 3.3700 0. 0. + 339 3.3800 0. 0. + 340 3.3900 0. 0. + 341 3.4000 0. 0. + 342 3.4100 0. 0. + 343 3.4200 0. 0. + 344 3.4300 0. 0. + 345 3.4400 0. 0. + 346 3.4500 0. 0. + 347 3.4600 0. 0. + 348 3.4700 0. 0. + 349 3.4800 0. 0. + 350 3.4900 0. 0. + 351 3.5000 0. 0. + 352 3.5100 0. 0. + 353 3.5200 0. 0. + 354 3.5300 0. 0. + 355 3.5400 0. 0. + 356 3.5500 0. 0. + 357 3.5600 0. 0. + 358 3.5700 0. 0. + 359 3.5800 0. 0. + 360 3.5900 0. 0. + 361 3.6000 0. 0. + 362 3.6100 0. 0. + 363 3.6200 0. 0. + 364 3.6300 0. 0. + 365 3.6400 0. 0. + 366 3.6500 0. 0. + 367 3.6600 0. 0. + 368 3.6700 0. 0. + 369 3.6800 0. 0. + 370 3.6900 0. 0. + 371 3.7000 0. 0. + 372 3.7100 0. 0. + 373 3.7200 0. 0. + 374 3.7300 0. 0. + 375 3.7400 0. 0. + 376 3.7500 0. 0. + 377 3.7600 0. 0. + 378 3.7700 0. 0. + 379 3.7800 0. 0. + 380 3.7900 0. 0. + 381 3.8000 0. 0. + 382 3.8100 0. 0. + 383 3.8200 0. 0. + 384 3.8300 0. 0. + 385 3.8400 0. 0. + 386 3.8500 0. 0. + 387 3.8600 0. 0. + 388 3.8700 0. 0. + 389 3.8800 0. 0. + 390 3.8900 0. 0. + 391 3.9000 0. 0. + 392 3.9100 0. 0. + 393 3.9200 0. 0. + 394 3.9300 0. 0. + 395 3.9400 0. 0. + 396 3.9500 0. 0. + 397 3.9600 0. 0. + 398 3.9700 0. 0. + 399 3.9800 0. 0. + 400 3.9900 0. 0. + 401 4.0000 0. 0. + 402 4.0100 0. 0. + 403 4.0200 0. 0. + 404 4.0300 0. 0. + 405 4.0400 0. 0. + 406 4.0500 0. 0. + 407 4.0600 0. 0. + 408 4.0700 0. 0. + 409 4.0800 0. 0. + 410 4.0900 0. 0. + 411 4.1000 0. 0. + 412 4.1100 0. 0. + 413 4.1200 0. 0. + 414 4.1300 0. 0. + 415 4.1400 0. 0. + 416 4.1500 0. 0. + 417 4.1600 0. 0. + 418 4.1700 0. 0. + 419 4.1800 0. 0. + 420 4.1900 0. 0. + 421 4.2000 0. 0. + 422 4.2100 0. 0. + 423 4.2200 0. 0. + 424 4.2300 0. 0. + 425 4.2400 0. 0. + 426 4.2500 0. 0. + 427 4.2600 0. 0. + 428 4.2700 0. 0. + 429 4.2800 0. 0. + 430 4.2900 0. 0. + 431 4.3000 0. 0. + 432 4.3100 0. 0. + 433 4.3200 0. 0. + 434 4.3300 0. 0. + 435 4.3400 0. 0. + 436 4.3500 0. 0. + 437 4.3600 0. 0. + 438 4.3700 0. 0. + 439 4.3800 0. 0. + 440 4.3900 0. 0. + 441 4.4000 0. 0. + 442 4.4100 0. 0. + 443 4.4200 0. 0. + 444 4.4300 0. 0. + 445 4.4400 0. 0. + 446 4.4500 0. 0. + 447 4.4600 0. 0. + 448 4.4700 0. 0. + 449 4.4800 0. 0. + 450 4.4900 0. 0. + 451 4.5000 0. 0. + 452 4.5100 0. 0. + 453 4.5200 0. 0. + 454 4.5300 0. 0. + 455 4.5400 0. 0. + 456 4.5500 0. 0. + 457 4.5600 0. 0. + 458 4.5700 0. 0. + 459 4.5800 0. 0. + 460 4.5900 0. 0. + 461 4.6000 0. 0. + 462 4.6100 0. 0. + 463 4.6200 0. 0. + 464 4.6300 0. 0. + 465 4.6400 0. 0. + 466 4.6500 0. 0. + 467 4.6600 0. 0. + 468 4.6700 0. 0. + 469 4.6800 0. 0. + 470 4.6900 0. 0. + 471 4.7000 0. 0. + 472 4.7100 0. 0. + 473 4.7200 0. 0. + 474 4.7300 0. 0. + 475 4.7400 0. 0. + 476 4.7500 0. 0. + 477 4.7600 0. 0. + 478 4.7700 0. 0. + 479 4.7800 0. 0. + 480 4.7900 0. 0. + 481 4.8000 0. 0. + 482 4.8100 0. 0. + 483 4.8200 0. 0. + 484 4.8300 0. 0. + 485 4.8400 0. 0. + 486 4.8500 0. 0. + 487 4.8600 0. 0. + 488 4.8700 0. 0. + 489 4.8800 0. 0. + 490 4.8900 0. 0. + 491 4.9000 0. 0. + 492 4.9100 0. 0. + 493 4.9200 0. 0. + 494 4.9300 0. 0. + 495 4.9400 0. 0. + 496 4.9500 0. 0. + 497 4.9600 0. 0. + 498 4.9700 0. 0. + 499 4.9800 0. 0. + 500 4.9900 0. 0. + 501 5.0000 0. 0. + 502 5.0100 0. 0. + 503 5.0200 0. 0. + 504 5.0300 0. 0. + 505 5.0400 0. 0. + 506 5.0500 0. 0. + 507 5.0600 0. 0. + 508 5.0700 0. 0. + 509 5.0800 0. 0. + 510 5.0900 0. 0. + 511 5.1000 0. 0. + 512 5.1100 0. 0. + 513 5.1200 0. 0. + 514 5.1300 0. 0. + 515 5.1400 0. 0. + 516 5.1500 0. 0. + 517 5.1600 0. 0. + 518 5.1700 0. 0. + 519 5.1800 0. 0. + 520 5.1900 0. 0. + 521 5.2000 0. 0. + 522 5.2100 0. 0. + 523 5.2200 0. 0. + 524 5.2300 0. 0. + 525 5.2400 0. 0. + 526 5.2500 0. 0. + 527 5.2600 0. 0. + 528 5.2700 0. 0. + 529 5.2800 0. 0. + 530 5.2900 0. 0. + 531 5.3000 0. 0. + 532 5.3100 0. 0. + 533 5.3200 0. 0. + 534 5.3300 0. 0. + 535 5.3400 0. 0. + 536 5.3500 0. 0. + 537 5.3600 0. 0. + 538 5.3700 0. 0. + 539 5.3800 0. 0. + 540 5.3900 0. 0. + 541 5.4000 0. 0. + 542 5.4100 0. 0. + 543 5.4200 0. 0. + 544 5.4300 0. 0. + 545 5.4400 0. 0. + 546 5.4500 0. 0. + 547 5.4600 0. 0. + 548 5.4700 0. 0. + 549 5.4800 0. 0. + 550 5.4900 0. 0. + 551 5.5000 0. 0. + 552 5.5100 0. 0. + 553 5.5200 0. 0. + 554 5.5300 0. 0. + 555 5.5400 0. 0. + 556 5.5500 0. 0. + 557 5.5600 0. 0. + 558 5.5700 0. 0. + 559 5.5800 0. 0. + 560 5.5900 0. 0. + 561 5.6000 0. 0. + 562 5.6100 0. 0. + 563 5.6200 0. 0. + 564 5.6300 0. 0. + 565 5.6400 0. 0. + 566 5.6500 0. 0. + 567 5.6600 0. 0. + 568 5.6700 0. 0. + 569 5.6800 0. 0. + 570 5.6900 0. 0. + 571 5.7000 0. 0. + 572 5.7100 0. 0. + 573 5.7200 0. 0. + 574 5.7300 0. 0. + 575 5.7400 0. 0. + 576 5.7500 0. 0. + 577 5.7600 0. 0. + 578 5.7700 0. 0. + 579 5.7800 0. 0. + 580 5.7900 0. 0. + 581 5.8000 0. 0. + 582 5.8100 0. 0. + 583 5.8200 0. 0. + 584 5.8300 0. 0. + 585 5.8400 0. 0. + 586 5.8500 0. 0. + 587 5.8600 0. 0. + 588 5.8700 0. 0. + 589 5.8800 0. 0. + 590 5.8900 0. 0. + 591 5.9000 0. 0. + 592 5.9100 0. 0. + 593 5.9200 0. 0. + 594 5.9300 0. 0. + 595 5.9400 0. 0. + 596 5.9500 0. 0. + 597 5.9600 0. 0. + 598 5.9700 0. 0. + 599 5.9800 0. 0. + 600 5.9900 0. 0. + 2 -2.9159785658699E+00 -4.7574726963570E-01 + 1 0.0000000000000E+00 -4.4872391479628E-10 9.6014946839550E-10 + 2 1.0000000000000E-02 1.0682717887143E-05 -2.2508883245372E-06 + 3 2.0000000000000E-02 8.5470324349640E-05 -1.8106420365262E-05 + 4 3.0000000000000E-02 2.8850934902043E-04 -6.1664894798847E-05 + 5 4.0000000000000E-02 6.8402372543789E-04 -1.4799837788900E-04 + 6 5.0000000000000E-02 1.3363389144656E-03 -2.9360598172708E-04 + 7 6.0000000000000E-02 2.3098888590982E-03 -5.1682751244006E-04 + 8 7.0000000000000E-02 3.6692005846669E-03 -8.3820542699521E-04 + 9 8.0000000000000E-02 5.4788517071846E-03 -1.2807839973802E-03 + 10 9.0000000000000E-02 7.8033966592136E-03 -1.8703357506983E-03 + 11 1.0000000000000E-01 1.0707258078248E-02 -2.6355066141221E-03 + 12 1.1000000000000E-01 1.4254580516384E-02 -3.6078727215827E-03 + 13 1.2000000000000E-01 1.8509044410200E-02 -4.8219035095550E-03 + 14 1.3000000000000E-01 2.3533639083049E-02 -6.3148275139877E-03 + 15 1.4000000000000E-01 2.9390394424398E-02 -8.1263991497761E-03 + 16 1.5000000000000E-01 3.6140071787705E-02 -1.0298566676615E-02 + 17 1.6000000000000E-01 4.3841815554186E-02 -1.2875043498086E-02 + 18 1.7000000000000E-01 5.2552767709534E-02 -1.5900786871904E-02 + 19 1.8000000000000E-01 6.2327648658168E-02 -1.9421389994648E-02 + 20 1.9000000000000E-01 7.3218308340415E-02 -2.3482395232850E-02 + 21 2.0000000000000E-01 8.5273252506636E-02 -2.8128537971474E-02 + 22 2.1000000000000E-01 9.8537149725299E-02 -3.3402932111847E-02 + 23 2.2000000000000E-01 1.1305032534601E-01 -3.9346209645917E-02 + 24 2.3000000000000E-01 1.2884824919162E-01 -4.5995627937066E-02 + 25 2.4000000000000E-01 1.4596102420559E-01 -5.3384159327851E-02 + 26 2.5000000000000E-01 1.6441288362207E-01 -6.1539578452525E-02 + 27 2.6000000000000E-01 1.8422170445049E-01 -7.0483563142115E-02 + 28 2.7000000000000E-01 2.0539854516705E-01 -8.0230825060527E-02 + 29 2.8000000000000E-01 2.2794721547990E-01 -9.0788286194397E-02 + 30 2.9000000000000E-01 2.5186388588100E-01 -1.0215431703419E-01 + 31 3.0000000000000E-01 2.7713674441562E-01 -1.1431805173012E-01 + 32 3.1000000000000E-01 3.0374570769383E-01 -1.2725879469015E-01 + 33 3.2000000000000E-01 3.3166219264028E-01 -1.4094553201726E-01 + 34 3.3000000000000E-01 3.6084895483655E-01 -1.5533655987490E-01 + 35 3.4000000000000E-01 3.9125999856193E-01 -1.7037924033839E-01 + 36 3.5000000000000E-01 4.2284056279454E-01 -1.8600989356100E-01 + 37 3.6000000000000E-01 4.5552718650548E-01 -2.0215383317774E-01 + 38 3.7000000000000E-01 4.8924785557946E-01 -2.1872554981862E-01 + 39 3.8000000000000E-01 5.2392223263775E-01 -2.3562904543471E-01 + 40 3.9000000000000E-01 5.5946196994130E-01 -2.5275831888871E-01 + 41 4.0000000000000E-01 5.9577110442784E-01 -2.6999800096087E-01 + 42 4.1000000000000E-01 6.3274653280433E-01 -2.8722413460625E-01 + 43 4.2000000000000E-01 6.7027856349201E-01 -3.0430509400699E-01 + 44 4.3000000000000E-01 7.0825154112311E-01 -3.2110263373006E-01 + 45 4.4000000000000E-01 7.4654453823189E-01 -3.3747305716063E-01 + 46 4.5000000000000E-01 7.8503210778600E-01 -3.5326849137111E-01 + 47 4.6000000000000E-01 8.2358508928167E-01 -3.6833825373666E-01 + 48 4.7000000000000E-01 8.6207146029299E-01 -3.8253029395112E-01 + 49 4.8000000000000E-01 9.0035722463604E-01 -3.9569269366181E-01 + 50 4.9000000000000E-01 9.3830732769326E-01 -4.0767520475107E-01 + 51 5.0000000000000E-01 9.7578658895445E-01 -4.1833080636958E-01 + 52 5.1000000000000E-01 1.0126606414760E+00 -4.2751726018844E-01 + 53 5.2000000000000E-01 1.0487968677457E+00 -4.3509864299751E-01 + 54 5.3000000000000E-01 1.0840653213739E+00 -4.4094683574517E-01 + 55 5.4000000000000E-01 1.1183396241103E+00 -4.4494294839501E-01 + 56 5.5000000000000E-01 1.1514978279193E+00 -4.4697866056623E-01 + 57 5.6000000000000E-01 1.1834232322180E+00 -4.4695745882341E-01 + 58 5.7000000000000E-01 1.2140051469073E+00 -4.4479575267651E-01 + 59 5.8000000000000E-01 1.2431395924779E+00 -4.4042385283029E-01 + 60 5.9000000000000E-01 1.2707299292624E+00 -4.3378679696454E-01 + 61 6.0000000000000E-01 1.2966874088059E+00 -4.2484501030924E-01 + 62 6.1000000000000E-01 1.3209316413387E+00 -4.1357479047603E-01 + 63 6.2000000000000E-01 1.3433909744367E+00 -3.9996860838767E-01 + 64 6.3000000000000E-01 1.3640027791340E+00 -3.8403521967792E-01 + 65 6.4000000000000E-01 1.3827136409918E+00 -3.6579958357827E-01 + 66 6.5000000000000E-01 1.3994794549105E+00 -3.4530258902843E-01 + 67 6.6000000000000E-01 1.4142654237775E+00 -3.2260059050257E-01 + 68 6.7000000000000E-01 1.4270459623555E+00 -2.9776475879429E-01 + 69 6.8000000000000E-01 1.4378045091142E+00 -2.7088025470740E-01 + 70 6.9000000000000E-01 1.4465332499719E+00 -2.4204523621684E-01 + 71 7.0000000000000E-01 1.4532327591292E+00 -2.1136971215420E-01 + 72 7.1000000000000E-01 1.4579115633157E+00 -1.7897425779603E-01 + 73 7.2000000000000E-01 1.4605856368297E+00 -1.4498860985540E-01 + 74 7.3000000000000E-01 1.4612778357006E+00 -1.0955016026275E-01 + 75 7.4000000000000E-01 1.4600172801377E+00 -7.2802369740434E-02 + 76 7.5000000000000E-01 1.4568386951303E+00 -3.4893123500723E-02 + 77 7.6000000000000E-01 1.4517817196239E+00 4.0269475958820E-03 + 78 7.7000000000000E-01 1.4448901951030E+00 4.3806156412207E-02 + 79 7.8000000000000E-01 1.4362114446591E+00 8.4293435103456E-02 + 80 7.9000000000000E-01 1.4257955537057E+00 1.2533997258568E-01 + 81 8.0000000000000E-01 1.4136946634194E+00 1.6680079000165E-01 + 82 8.1000000000000E-01 1.3999622877373E+00 2.0853623103770E-01 + 83 8.2000000000000E-01 1.3846526643242E+00 2.5041334505203E-01 + 84 8.3000000000000E-01 1.3678201493568E+00 2.9230714242255E-01 + 85 8.4000000000000E-01 1.3495186652421E+00 3.3410170329079E-01 + 86 8.5000000000000E-01 1.3298012095236E+00 3.7569112294668E-01 + 87 8.6000000000000E-01 1.3087194322345E+00 4.1698027943857E-01 + 88 8.7000000000000E-01 1.2863232878409E+00 4.5788541157325E-01 + 89 8.8000000000000E-01 1.2626607667077E+00 4.9833449825484E-01 + 90 8.9000000000000E-01 1.2377777097230E+00 5.3826743306201E-01 + 91 9.0000000000000E-01 1.2117177083555E+00 5.7763599103665E-01 + 92 9.1000000000000E-01 1.1845220910133E+00 6.1640358781063E-01 + 93 9.2000000000000E-01 1.1562299951464E+00 6.5454483438503E-01 + 94 9.3000000000000E-01 1.1268785230980E+00 6.9204489405024E-01 + 95 9.4000000000000E-01 1.0965029783009E+00 7.2889865104981E-01 + 96 9.5000000000000E-01 1.0651371770388E+00 7.6510970359853E-01 + 97 9.6000000000000E-01 1.0328138296826E+00 8.0068919671998E-01 + 98 9.7000000000000E-01 9.9956498407940E-01 8.3565451302663E-01 + 99 9.8000000000000E-01 9.6542252264209E-01 8.7002784198660E-01 + 100 9.9000000000000E-01 9.3041870367797E-01 9.0383465036315E-01 + 101 1.0000000000000E+00 8.9458673661607E-01 9.3710207834566E-01 + 102 1.0100000000000E+00 8.5796138006887E-01 9.6985728737814E-01 + 103 1.0200000000000E+00 8.2057955109895E-01 1.0021257868126E+00 + 104 1.0300000000000E+00 7.8248093366990E-01 1.0339297672435E+00 + 105 1.0400000000000E+00 7.4370857405021E-01 1.0652864687040E+00 + 106 1.0500000000000E+00 7.0430945091315E-01 1.0962066118140E+00 + 107 1.0600000000000E+00 6.6433500803951E-01 1.1266929194578E+00 + 108 1.0700000000000E+00 6.2384163788042E-01 1.1567387556417E+00 + 109 1.0800000000000E+00 5.8289110477564E-01 1.1863269068435E+00 + 110 1.0900000000000E+00 5.4155089733791E-01 1.2154285294316E+00 + 111 1.1000000000000E+00 4.9989450040305E-01 1.2440022846239E+00 + 112 1.1100000000000E+00 4.5800157799388E-01 1.2719936799956E+00 + 113 1.1200000000000E+00 4.1595805994147E-01 1.2993346337718E+00 + 114 1.1300000000000E+00 3.7385612613639E-01 1.3259432750744E+00 + 115 1.1400000000000E+00 3.3179408382199E-01 1.3517239899972E+00 + 116 1.1500000000000E+00 2.8987613488055E-01 1.3765677198767E+00 + 117 1.1600000000000E+00 2.4821203166977E-01 1.4003525144795E+00 + 118 1.1700000000000E+00 2.0691662162923E-01 1.4229443390750E+00 + 119 1.1800000000000E+00 1.6610928256344E-01 1.4441981305652E+00 + 120 1.1900000000000E+00 1.2591325219751E-01 1.4639590940552E+00 + 121 1.2000000000000E+00 8.6454857275386E-02 1.4820642275106E+00 + 122 1.2100000000000E+00 4.7862649088425E-02 1.4983440585495E+00 + 123 1.2200000000000E+00 1.0266453884876E-02 1.5126245739496E+00 + 124 1.2300000000000E+00 -2.6203651934293E-02 1.5247293192453E+00 + 125 1.2400000000000E+00 -6.1418430576078E-02 1.5344816428186E+00 + 126 1.2500000000000E+00 -9.5250623104683E-02 1.5417070562483E+00 + 127 1.2600000000000E+00 -1.2757612765828E-01 1.5462356803988E+00 + 128 1.2700000000000E+00 -1.5827520122349E-01 1.5479047448284E+00 + 129 1.2800000000000E+00 -1.8723366986382E-01 1.5465611066322E+00 + 130 1.2900000000000E+00 -2.1434413180044E-01 1.5420637538190E+00 + 131 1.3000000000000E+00 -2.3950713745398E-01 1.5342862577718E+00 + 132 1.3100000000000E+00 -2.6263233048618E-01 1.5231191392883E+00 + 133 1.3200000000000E+00 -2.8363953402645E-01 1.5084721131265E+00 + 134 1.3300000000000E+00 -3.0245976663900E-01 1.4902761769153E+00 + 135 1.3400000000000E+00 -3.1903617317472E-01 1.4684855117032E+00 + 136 1.3500000000000E+00 -3.3332485645399E-01 1.4430791633149E+00 + 137 1.3600000000000E+00 -3.4529559673153E-01 1.4140624760212E+00 + 138 1.3700000000000E+00 -3.5493244710069E-01 1.3814682528177E+00 + 139 1.3800000000000E+00 -3.6223419437208E-01 1.3453576197661E+00 + 140 1.3900000000000E+00 -3.6721467651105E-01 1.3058205753930E+00 + 141 1.4000000000000E+00 -3.6990294939913E-01 1.2629762099593E+00 + 142 1.4100000000000E+00 -3.7034329750797E-01 1.2169725835484E+00 + 143 1.4200000000000E+00 -3.6859508497753E-01 1.1679862562191E+00 + 144 1.4300000000000E+00 -3.6473244557915E-01 1.1162214679468E+00 + 145 1.4400000000000E+00 -3.5884381208238E-01 1.0619089706573E+00 + 146 1.4500000000000E+00 -3.5103128758999E-01 1.0053045192359E+00 + 147 1.4600000000000E+00 -3.4140986347007E-01 9.4668703300792E-01 + 148 1.4700000000000E+00 -3.3010649051906E-01 8.8635644365220E-01 + 149 1.4800000000000E+00 -3.1725901194828E-01 8.2463124985668E-01 + 150 1.4900000000000E+00 -3.0301496865087E-01 7.6184580315361E-01 + 151 1.5000000000000E+00 -2.8753028895810E-01 6.9834735323248E-01 + 152 1.5100000000000E+00 -2.7096787670350E-01 6.3449288456187E-01 + 153 1.5200000000000E+00 -2.5349611286260E-01 5.7064577931313E-01 + 154 1.5300000000000E+00 -2.3528728730319E-01 5.0717234432409E-01 + 155 1.5400000000000E+00 -2.1651597824153E-01 4.4443824211219E-01 + 156 1.5500000000000E+00 -1.9735739784541E-01 3.8280486773054E-01 + 157 1.5600000000000E+00 -1.7798572303807E-01 3.2262571451371E-01 + 158 1.5700000000000E+00 -1.5857243092754E-01 2.6424277246619E-01 + 159 1.5800000000000E+00 -1.3928465840809E-01 2.0798300318960E-01 + 160 1.5900000000000E+00 -1.2028360534946E-01 1.5415493481730E-01 + 161 1.6000000000000E+00 -1.0172300040562E-01 1.0304541942773E-01 + 162 1.6100000000000E+00 -8.3747647840742E-02 5.4916593849292E-02 + 163 1.6200000000000E+00 -6.6492072892564E-02 1.0003082663661E-02 + 164 1.6300000000000E+00 -5.0079282080133E-02 -3.1490520417598E-02 + 165 1.6400000000000E+00 -3.4619653534504E-02 -6.9391859741300E-02 + 166 1.6500000000000E+00 -2.0209970888541E-02 -1.0356268399419E-01 + 167 1.6600000000000E+00 -6.9326125422759E-03 -1.3390034608900E-01 + 168 1.6700000000000E+00 5.1450937684539E-03 -1.6033891552351E-01 + 169 1.6800000000000E+00 1.5971343200500E-02 -1.8284988674460E-01 + 170 1.6900000000000E+00 2.5510147072134E-02 -2.0144247196360E-01 + 171 1.7000000000000E+00 3.3741443644969E-02 -2.1616347197014E-01 + 172 1.7100000000000E+00 4.0661025180037E-02 -2.2709672371639E-01 + 173 1.7200000000000E+00 4.6280282345407E-02 -2.3436212872176E-01 + 174 1.7300000000000E+00 5.0625769366793E-02 -2.3811427161246E-01 + 175 1.7400000000000E+00 5.3738595594019E-02 -2.3854064329135E-01 + 176 1.7500000000000E+00 5.5673651377155E-02 -2.3585948826906E-01 + 177 1.7600000000000E+00 5.6498678268280E-02 -2.3031730049017E-01 + 178 1.7700000000000E+00 5.6293195574249E-02 -2.2218599652882E-01 + 179 1.7800000000000E+00 5.5147297143536E-02 -2.1175979921637E-01 + 180 1.7900000000000E+00 5.3160333953361E-02 -1.9935186855067E-01 + 181 1.8000000000000E+00 5.0439499600931E-02 -1.8529072027811E-01 + 182 1.8100000000000E+00 4.7098336948350E-02 -1.6991647482505E-01 + 183 1.8200000000000E+00 4.3255186881937E-02 -1.5357697754005E-01 + 184 1.8300000000000E+00 3.9031574875922E-02 -1.3662384938844E-01 + 185 1.8400000000000E+00 3.4550617260957E-02 -1.1940828713632E-01 + 186 1.8500000000000E+00 2.9935070408265E-02 -1.0227613402298E-01 + 187 1.8600000000000E+00 2.5303637614343E-02 -8.5561920316439E-02 + 188 1.8700000000000E+00 2.0770306591763E-02 -6.9586075877414E-02 + 189 1.8800000000000E+00 1.6449762334267E-02 -5.4656545024692E-02 + 190 1.8900000000000E+00 1.2449531002761E-02 -4.1059344616364E-02 + 191 1.9000000000000E+00 8.8686933437633E-03 -2.9055478478775E-02 + 192 1.9100000000000E+00 5.7967295264727E-03 -1.8878152158149E-02 + 193 1.9200000000000E+00 3.3137135277579E-03 -1.0734117043229E-02 + 194 1.9300000000000E+00 1.4781230253499E-03 -4.7654269484593E-03 + 195 1.9400000000000E+00 3.7424531802422E-04 -1.2013010593677E-03 + 196 1.9500000000000E+00 -3.6454342297712E-06 1.1643231976233E-05 + 197 1.9600000000000E+00 -6.6837132764144E-06 2.1330713101699E-05 + 198 1.9700 0. -0. + 199 1.9800 -0. 0. + 200 1.9900 -0. 0. + 201 2.0000 0. 0. + 202 2.0100 0. 0. + 203 2.0200 0. 0. + 204 2.0300 0. 0. + 205 2.0400 0. 0. + 206 2.0500 0. 0. + 207 2.0600 0. 0. + 208 2.0700 0. 0. + 209 2.0800 0. 0. + 210 2.0900 0. 0. + 211 2.1000 0. 0. + 212 2.1100 0. 0. + 213 2.1200 0. 0. + 214 2.1300 0. 0. + 215 2.1400 0. 0. + 216 2.1500 0. 0. + 217 2.1600 0. 0. + 218 2.1700 0. 0. + 219 2.1800 0. 0. + 220 2.1900 0. 0. + 221 2.2000 0. 0. + 222 2.2100 0. 0. + 223 2.2200 0. 0. + 224 2.2300 0. 0. + 225 2.2400 0. 0. + 226 2.2500 0. 0. + 227 2.2600 0. 0. + 228 2.2700 0. 0. + 229 2.2800 0. 0. + 230 2.2900 0. 0. + 231 2.3000 0. 0. + 232 2.3100 0. 0. + 233 2.3200 0. 0. + 234 2.3300 0. 0. + 235 2.3400 0. 0. + 236 2.3500 0. 0. + 237 2.3600 0. 0. + 238 2.3700 0. 0. + 239 2.3800 0. 0. + 240 2.3900 0. 0. + 241 2.4000 0. 0. + 242 2.4100 0. 0. + 243 2.4200 0. 0. + 244 2.4300 0. 0. + 245 2.4400 0. 0. + 246 2.4500 0. 0. + 247 2.4600 0. 0. + 248 2.4700 0. 0. + 249 2.4800 0. 0. + 250 2.4900 0. 0. + 251 2.5000 0. 0. + 252 2.5100 0. 0. + 253 2.5200 0. 0. + 254 2.5300 0. 0. + 255 2.5400 0. 0. + 256 2.5500 0. 0. + 257 2.5600 0. 0. + 258 2.5700 0. 0. + 259 2.5800 0. 0. + 260 2.5900 0. 0. + 261 2.6000 0. 0. + 262 2.6100 0. 0. + 263 2.6200 0. 0. + 264 2.6300 0. 0. + 265 2.6400 0. 0. + 266 2.6500 0. 0. + 267 2.6600 0. 0. + 268 2.6700 0. 0. + 269 2.6800 0. 0. + 270 2.6900 0. 0. + 271 2.7000 0. 0. + 272 2.7100 0. 0. + 273 2.7200 0. 0. + 274 2.7300 0. 0. + 275 2.7400 0. 0. + 276 2.7500 0. 0. + 277 2.7600 0. 0. + 278 2.7700 0. 0. + 279 2.7800 0. 0. + 280 2.7900 0. 0. + 281 2.8000 0. 0. + 282 2.8100 0. 0. + 283 2.8200 0. 0. + 284 2.8300 0. 0. + 285 2.8400 0. 0. + 286 2.8500 0. 0. + 287 2.8600 0. 0. + 288 2.8700 0. 0. + 289 2.8800 0. 0. + 290 2.8900 0. 0. + 291 2.9000 0. 0. + 292 2.9100 0. 0. + 293 2.9200 0. 0. + 294 2.9300 0. 0. + 295 2.9400 0. 0. + 296 2.9500 0. 0. + 297 2.9600 0. 0. + 298 2.9700 0. 0. + 299 2.9800 0. 0. + 300 2.9900 0. 0. + 301 3.0000 0. 0. + 302 3.0100 0. 0. + 303 3.0200 0. 0. + 304 3.0300 0. 0. + 305 3.0400 0. 0. + 306 3.0500 0. 0. + 307 3.0600 0. 0. + 308 3.0700 0. 0. + 309 3.0800 0. 0. + 310 3.0900 0. 0. + 311 3.1000 0. 0. + 312 3.1100 0. 0. + 313 3.1200 0. 0. + 314 3.1300 0. 0. + 315 3.1400 0. 0. + 316 3.1500 0. 0. + 317 3.1600 0. 0. + 318 3.1700 0. 0. + 319 3.1800 0. 0. + 320 3.1900 0. 0. + 321 3.2000 0. 0. + 322 3.2100 0. 0. + 323 3.2200 0. 0. + 324 3.2300 0. 0. + 325 3.2400 0. 0. + 326 3.2500 0. 0. + 327 3.2600 0. 0. + 328 3.2700 0. 0. + 329 3.2800 0. 0. + 330 3.2900 0. 0. + 331 3.3000 0. 0. + 332 3.3100 0. 0. + 333 3.3200 0. 0. + 334 3.3300 0. 0. + 335 3.3400 0. 0. + 336 3.3500 0. 0. + 337 3.3600 0. 0. + 338 3.3700 0. 0. + 339 3.3800 0. 0. + 340 3.3900 0. 0. + 341 3.4000 0. 0. + 342 3.4100 0. 0. + 343 3.4200 0. 0. + 344 3.4300 0. 0. + 345 3.4400 0. 0. + 346 3.4500 0. 0. + 347 3.4600 0. 0. + 348 3.4700 0. 0. + 349 3.4800 0. 0. + 350 3.4900 0. 0. + 351 3.5000 0. 0. + 352 3.5100 0. 0. + 353 3.5200 0. 0. + 354 3.5300 0. 0. + 355 3.5400 0. 0. + 356 3.5500 0. 0. + 357 3.5600 0. 0. + 358 3.5700 0. 0. + 359 3.5800 0. 0. + 360 3.5900 0. 0. + 361 3.6000 0. 0. + 362 3.6100 0. 0. + 363 3.6200 0. 0. + 364 3.6300 0. 0. + 365 3.6400 0. 0. + 366 3.6500 0. 0. + 367 3.6600 0. 0. + 368 3.6700 0. 0. + 369 3.6800 0. 0. + 370 3.6900 0. 0. + 371 3.7000 0. 0. + 372 3.7100 0. 0. + 373 3.7200 0. 0. + 374 3.7300 0. 0. + 375 3.7400 0. 0. + 376 3.7500 0. 0. + 377 3.7600 0. 0. + 378 3.7700 0. 0. + 379 3.7800 0. 0. + 380 3.7900 0. 0. + 381 3.8000 0. 0. + 382 3.8100 0. 0. + 383 3.8200 0. 0. + 384 3.8300 0. 0. + 385 3.8400 0. 0. + 386 3.8500 0. 0. + 387 3.8600 0. 0. + 388 3.8700 0. 0. + 389 3.8800 0. 0. + 390 3.8900 0. 0. + 391 3.9000 0. 0. + 392 3.9100 0. 0. + 393 3.9200 0. 0. + 394 3.9300 0. 0. + 395 3.9400 0. 0. + 396 3.9500 0. 0. + 397 3.9600 0. 0. + 398 3.9700 0. 0. + 399 3.9800 0. 0. + 400 3.9900 0. 0. + 401 4.0000 0. 0. + 402 4.0100 0. 0. + 403 4.0200 0. 0. + 404 4.0300 0. 0. + 405 4.0400 0. 0. + 406 4.0500 0. 0. + 407 4.0600 0. 0. + 408 4.0700 0. 0. + 409 4.0800 0. 0. + 410 4.0900 0. 0. + 411 4.1000 0. 0. + 412 4.1100 0. 0. + 413 4.1200 0. 0. + 414 4.1300 0. 0. + 415 4.1400 0. 0. + 416 4.1500 0. 0. + 417 4.1600 0. 0. + 418 4.1700 0. 0. + 419 4.1800 0. 0. + 420 4.1900 0. 0. + 421 4.2000 0. 0. + 422 4.2100 0. 0. + 423 4.2200 0. 0. + 424 4.2300 0. 0. + 425 4.2400 0. 0. + 426 4.2500 0. 0. + 427 4.2600 0. 0. + 428 4.2700 0. 0. + 429 4.2800 0. 0. + 430 4.2900 0. 0. + 431 4.3000 0. 0. + 432 4.3100 0. 0. + 433 4.3200 0. 0. + 434 4.3300 0. 0. + 435 4.3400 0. 0. + 436 4.3500 0. 0. + 437 4.3600 0. 0. + 438 4.3700 0. 0. + 439 4.3800 0. 0. + 440 4.3900 0. 0. + 441 4.4000 0. 0. + 442 4.4100 0. 0. + 443 4.4200 0. 0. + 444 4.4300 0. 0. + 445 4.4400 0. 0. + 446 4.4500 0. 0. + 447 4.4600 0. 0. + 448 4.4700 0. 0. + 449 4.4800 0. 0. + 450 4.4900 0. 0. + 451 4.5000 0. 0. + 452 4.5100 0. 0. + 453 4.5200 0. 0. + 454 4.5300 0. 0. + 455 4.5400 0. 0. + 456 4.5500 0. 0. + 457 4.5600 0. 0. + 458 4.5700 0. 0. + 459 4.5800 0. 0. + 460 4.5900 0. 0. + 461 4.6000 0. 0. + 462 4.6100 0. 0. + 463 4.6200 0. 0. + 464 4.6300 0. 0. + 465 4.6400 0. 0. + 466 4.6500 0. 0. + 467 4.6600 0. 0. + 468 4.6700 0. 0. + 469 4.6800 0. 0. + 470 4.6900 0. 0. + 471 4.7000 0. 0. + 472 4.7100 0. 0. + 473 4.7200 0. 0. + 474 4.7300 0. 0. + 475 4.7400 0. 0. + 476 4.7500 0. 0. + 477 4.7600 0. 0. + 478 4.7700 0. 0. + 479 4.7800 0. 0. + 480 4.7900 0. 0. + 481 4.8000 0. 0. + 482 4.8100 0. 0. + 483 4.8200 0. 0. + 484 4.8300 0. 0. + 485 4.8400 0. 0. + 486 4.8500 0. 0. + 487 4.8600 0. 0. + 488 4.8700 0. 0. + 489 4.8800 0. 0. + 490 4.8900 0. 0. + 491 4.9000 0. 0. + 492 4.9100 0. 0. + 493 4.9200 0. 0. + 494 4.9300 0. 0. + 495 4.9400 0. 0. + 496 4.9500 0. 0. + 497 4.9600 0. 0. + 498 4.9700 0. 0. + 499 4.9800 0. 0. + 500 4.9900 0. 0. + 501 5.0000 0. 0. + 502 5.0100 0. 0. + 503 5.0200 0. 0. + 504 5.0300 0. 0. + 505 5.0400 0. 0. + 506 5.0500 0. 0. + 507 5.0600 0. 0. + 508 5.0700 0. 0. + 509 5.0800 0. 0. + 510 5.0900 0. 0. + 511 5.1000 0. 0. + 512 5.1100 0. 0. + 513 5.1200 0. 0. + 514 5.1300 0. 0. + 515 5.1400 0. 0. + 516 5.1500 0. 0. + 517 5.1600 0. 0. + 518 5.1700 0. 0. + 519 5.1800 0. 0. + 520 5.1900 0. 0. + 521 5.2000 0. 0. + 522 5.2100 0. 0. + 523 5.2200 0. 0. + 524 5.2300 0. 0. + 525 5.2400 0. 0. + 526 5.2500 0. 0. + 527 5.2600 0. 0. + 528 5.2700 0. 0. + 529 5.2800 0. 0. + 530 5.2900 0. 0. + 531 5.3000 0. 0. + 532 5.3100 0. 0. + 533 5.3200 0. 0. + 534 5.3300 0. 0. + 535 5.3400 0. 0. + 536 5.3500 0. 0. + 537 5.3600 0. 0. + 538 5.3700 0. 0. + 539 5.3800 0. 0. + 540 5.3900 0. 0. + 541 5.4000 0. 0. + 542 5.4100 0. 0. + 543 5.4200 0. 0. + 544 5.4300 0. 0. + 545 5.4400 0. 0. + 546 5.4500 0. 0. + 547 5.4600 0. 0. + 548 5.4700 0. 0. + 549 5.4800 0. 0. + 550 5.4900 0. 0. + 551 5.5000 0. 0. + 552 5.5100 0. 0. + 553 5.5200 0. 0. + 554 5.5300 0. 0. + 555 5.5400 0. 0. + 556 5.5500 0. 0. + 557 5.5600 0. 0. + 558 5.5700 0. 0. + 559 5.5800 0. 0. + 560 5.5900 0. 0. + 561 5.6000 0. 0. + 562 5.6100 0. 0. + 563 5.6200 0. 0. + 564 5.6300 0. 0. + 565 5.6400 0. 0. + 566 5.6500 0. 0. + 567 5.6600 0. 0. + 568 5.6700 0. 0. + 569 5.6800 0. 0. + 570 5.6900 0. 0. + 571 5.7000 0. 0. + 572 5.7100 0. 0. + 573 5.7200 0. 0. + 574 5.7300 0. 0. + 575 5.7400 0. 0. + 576 5.7500 0. 0. + 577 5.7600 0. 0. + 578 5.7700 0. 0. + 579 5.7800 0. 0. + 580 5.7900 0. 0. + 581 5.8000 0. 0. + 582 5.8100 0. 0. + 583 5.8200 0. 0. + 584 5.8300 0. 0. + 585 5.8400 0. 0. + 586 5.8500 0. 0. + 587 5.8600 0. 0. + 588 5.8700 0. 0. + 589 5.8800 0. 0. + 590 5.8900 0. 0. + 591 5.9000 0. 0. + 592 5.9100 0. 0. + 593 5.9200 0. 0. + 594 5.9300 0. 0. + 595 5.9400 0. 0. + 596 5.9500 0. 0. + 597 5.9600 0. 0. + 598 5.9700 0. 0. + 599 5.9800 0. 0. + 600 5.9900 0. 0. + 4 + 1 0.0000000000000E+00 -2.7392696720782E+00 + 2 1.0000000000000E-02 -2.7392215082763E+00 + 3 2.0000000000000E-02 -2.7390768516102E+00 + 4 3.0000000000000E-02 -2.7388358333454E+00 + 5 4.0000000000000E-02 -2.7384985677445E+00 + 6 5.0000000000000E-02 -2.7380652140687E+00 + 7 6.0000000000000E-02 -2.7375359760041E+00 + 8 7.0000000000000E-02 -2.7369111008800E+00 + 9 8.0000000000000E-02 -2.7361908787147E+00 + 10 9.0000000000000E-02 -2.7353756411130E+00 + 11 1.0000000000000E-01 -2.7344657600146E+00 + 12 1.1000000000000E-01 -2.7334616463048E+00 + 13 1.2000000000000E-01 -2.7323637483000E+00 + 14 1.3000000000000E-01 -2.7311725501189E+00 + 15 1.4000000000000E-01 -2.7298885699537E+00 + 16 1.5000000000000E-01 -2.7285123582420E+00 + 17 1.6000000000000E-01 -2.7270444957643E+00 + 18 1.7000000000000E-01 -2.7254855916790E+00 + 19 1.8000000000000E-01 -2.7238362814954E+00 + 20 1.9000000000000E-01 -2.7220972250111E+00 + 21 2.0000000000000E-01 -2.7202691042068E+00 + 22 2.1000000000000E-01 -2.7183526211396E+00 + 23 2.2000000000000E-01 -2.7163484958079E+00 + 24 2.3000000000000E-01 -2.7142574640259E+00 + 25 2.4000000000000E-01 -2.7120802753135E+00 + 26 2.5000000000000E-01 -2.7098176907857E+00 + 27 2.6000000000000E-01 -2.7074704810876E+00 + 28 2.7000000000000E-01 -2.7050394243528E+00 + 29 2.8000000000000E-01 -2.7025253041926E+00 + 30 2.9000000000000E-01 -2.6999289077407E+00 + 31 3.0000000000000E-01 -2.6972510237380E+00 + 32 3.1000000000000E-01 -2.6944924406723E+00 + 33 3.2000000000000E-01 -2.6916539449686E+00 + 34 3.3000000000000E-01 -2.6887363192333E+00 + 35 3.4000000000000E-01 -2.6857403405683E+00 + 36 3.5000000000000E-01 -2.6826667789299E+00 + 37 3.6000000000000E-01 -2.6795163955609E+00 + 38 3.7000000000000E-01 -2.6762899414732E+00 + 39 3.8000000000000E-01 -2.6729881560004E+00 + 40 3.9000000000000E-01 -2.6696117654181E+00 + 41 4.0000000000000E-01 -2.6661614816019E+00 + 42 4.1000000000000E-01 -2.6626380007851E+00 + 43 4.2000000000000E-01 -2.6590420023580E+00 + 44 4.3000000000000E-01 -2.6553741477316E+00 + 45 4.4000000000000E-01 -2.6516350792775E+00 + 46 4.5000000000000E-01 -2.6478254193328E+00 + 47 4.6000000000000E-01 -2.6439457692683E+00 + 48 4.7000000000000E-01 -2.6399967086339E+00 + 49 4.8000000000000E-01 -2.6359787943761E+00 + 50 4.9000000000000E-01 -2.6318925601269E+00 + 51 5.0000000000000E-01 -2.6277385155786E+00 + 52 5.1000000000000E-01 -2.6235171459265E+00 + 53 5.2000000000000E-01 -2.6192289114155E+00 + 54 5.3000000000000E-01 -2.6148742469544E+00 + 55 5.4000000000000E-01 -2.6104535618319E+00 + 56 5.5000000000000E-01 -2.6059672395302E+00 + 57 5.6000000000000E-01 -2.6014156376233E+00 + 58 5.7000000000000E-01 -2.5967990877900E+00 + 59 5.8000000000000E-01 -2.5921178959213E+00 + 60 5.9000000000000E-01 -2.5873723423418E+00 + 61 6.0000000000000E-01 -2.5825626821384E+00 + 62 6.1000000000000E-01 -2.5776891455980E+00 + 63 6.2000000000000E-01 -2.5727519387619E+00 + 64 6.3000000000000E-01 -2.5677512440973E+00 + 65 6.4000000000000E-01 -2.5626872212827E+00 + 66 6.5000000000000E-01 -2.5575600081027E+00 + 67 6.6000000000000E-01 -2.5523697214700E+00 + 68 6.7000000000000E-01 -2.5471164585525E+00 + 69 6.8000000000000E-01 -2.5418002980204E+00 + 70 6.9000000000000E-01 -2.5364213013892E+00 + 71 7.0000000000000E-01 -2.5309795144799E+00 + 72 7.1000000000000E-01 -2.5254749689846E+00 + 73 7.2000000000000E-01 -2.5199076841129E+00 + 74 7.3000000000000E-01 -2.5142776683317E+00 + 75 7.4000000000000E-01 -2.5085849212046E+00 + 76 7.5000000000000E-01 -2.5028294352977E+00 + 77 7.6000000000000E-01 -2.4970111981380E+00 + 78 7.7000000000000E-01 -2.4911301942510E+00 + 79 7.8000000000000E-01 -2.4851864072580E+00 + 80 7.9000000000000E-01 -2.4791798219786E+00 + 81 8.0000000000000E-01 -2.4731104265866E+00 + 82 8.1000000000000E-01 -2.4669782147954E+00 + 83 8.2000000000000E-01 -2.4607831880195E+00 + 84 8.3000000000000E-01 -2.4545253575707E+00 + 85 8.4000000000000E-01 -2.4482047467971E+00 + 86 8.5000000000000E-01 -2.4418213932385E+00 + 87 8.6000000000000E-01 -2.4353753507197E+00 + 88 8.7000000000000E-01 -2.4288666914030E+00 + 89 8.8000000000000E-01 -2.4222955077720E+00 + 90 8.9000000000000E-01 -2.4156619145433E+00 + 91 9.0000000000000E-01 -2.4089660505312E+00 + 92 9.1000000000000E-01 -2.4022080803967E+00 + 93 9.2000000000000E-01 -2.3953881962075E+00 + 94 9.3000000000000E-01 -2.3885066191329E+00 + 95 9.4000000000000E-01 -2.3815636007013E+00 + 96 9.5000000000000E-01 -2.3745594241945E+00 + 97 9.6000000000000E-01 -2.3674944057656E+00 + 98 9.7000000000000E-01 -2.3603688954939E+00 + 99 9.8000000000000E-01 -2.3531832782298E+00 + 100 9.9000000000000E-01 -2.3459379743736E+00 + 101 1.0000000000000E+00 -2.3386334404307E+00 + 102 1.0100000000000E+00 -2.3312701694836E+00 + 103 1.0200000000000E+00 -2.3238486914660E+00 + 104 1.0300000000000E+00 -2.3163695733160E+00 + 105 1.0400000000000E+00 -2.3088334189652E+00 + 106 1.0500000000000E+00 -2.3012408692183E+00 + 107 1.0600000000000E+00 -2.2935926014450E+00 + 108 1.0700000000000E+00 -2.2858893291832E+00 + 109 1.0800000000000E+00 -2.2781318015886E+00 + 110 1.0900000000000E+00 -2.2703208027864E+00 + 111 1.1000000000000E+00 -2.2624571510801E+00 + 112 1.1100000000000E+00 -2.2545416981060E+00 + 113 1.1200000000000E+00 -2.2465753278420E+00 + 114 1.1300000000000E+00 -2.2385589555852E+00 + 115 1.1400000000000E+00 -2.2304935268293E+00 + 116 1.1500000000000E+00 -2.2223800160795E+00 + 117 1.1600000000000E+00 -2.2142194256645E+00 + 118 1.1700000000000E+00 -2.2060127844444E+00 + 119 1.1800000000000E+00 -2.1977611465812E+00 + 120 1.1900000000000E+00 -2.1894655902116E+00 + 121 1.2000000000000E+00 -2.1811272162064E+00 + 122 1.2100000000000E+00 -2.1727471468867E+00 + 123 1.2200000000000E+00 -2.1643265247828E+00 + 124 1.2300000000000E+00 -2.1558665114616E+00 + 125 1.2400000000000E+00 -2.1473682863420E+00 + 126 1.2500000000000E+00 -2.1388330456416E+00 + 127 1.2600000000000E+00 -2.1302620013227E+00 + 128 1.2700000000000E+00 -2.1216563801696E+00 + 129 1.2800000000000E+00 -2.1130174229145E+00 + 130 1.2900000000000E+00 -2.1043463834652E+00 + 131 1.3000000000000E+00 -2.0956445282327E+00 + 132 1.3100000000000E+00 -2.0869131355504E+00 + 133 1.3200000000000E+00 -2.0781534951886E+00 + 134 1.3300000000000E+00 -2.0693669079889E+00 + 135 1.3400000000000E+00 -2.0605546855949E+00 + 136 1.3500000000000E+00 -2.0517181502593E+00 + 137 1.3600000000000E+00 -2.0428586348117E+00 + 138 1.3700000000000E+00 -2.0339774826429E+00 + 139 1.3800000000000E+00 -2.0250760478601E+00 + 140 1.3900000000000E+00 -2.0161556954684E+00 + 141 1.4000000000000E+00 -2.0072178016613E+00 + 142 1.4100000000000E+00 -1.9982637541849E+00 + 143 1.4200000000000E+00 -1.9892949527564E+00 + 144 1.4300000000000E+00 -1.9803128095323E+00 + 145 1.4400000000000E+00 -1.9713187496517E+00 + 146 1.4500000000000E+00 -1.9623142117814E+00 + 147 1.4600000000000E+00 -1.9533006487064E+00 + 148 1.4700000000000E+00 -1.9442795279448E+00 + 149 1.4800000000000E+00 -1.9352523323372E+00 + 150 1.4900000000000E+00 -1.9262205606730E+00 + 151 1.5000000000000E+00 -1.9171857282677E+00 + 152 1.5100000000000E+00 -1.9081493675410E+00 + 153 1.5200000000000E+00 -1.8991130285386E+00 + 154 1.5300000000000E+00 -1.8900782794434E+00 + 155 1.5400000000000E+00 -1.8810467070023E+00 + 156 1.5500000000000E+00 -1.8720199169182E+00 + 157 1.5600000000000E+00 -1.8629995341791E+00 + 158 1.5700000000000E+00 -1.8539872032912E+00 + 159 1.5800000000000E+00 -1.8449845884704E+00 + 160 1.5900000000000E+00 -1.8359933737254E+00 + 161 1.6000000000000E+00 -1.8270152628724E+00 + 162 1.6100000000000E+00 -1.8180519794425E+00 + 163 1.6200000000000E+00 -1.8091052665206E+00 + 164 1.6300000000000E+00 -1.8001768864746E+00 + 165 1.6400000000000E+00 -1.7912686205786E+00 + 166 1.6500000000000E+00 -1.7823822685659E+00 + 167 1.6600000000000E+00 -1.7735196480544E+00 + 168 1.6700000000000E+00 -1.7646825938868E+00 + 169 1.6800000000000E+00 -1.7558729573566E+00 + 170 1.6900000000000E+00 -1.7470926053490E+00 + 171 1.7000000000000E+00 -1.7383434193649E+00 + 172 1.7100000000000E+00 -1.7296272944353E+00 + 173 1.7200000000000E+00 -1.7209461379579E+00 + 174 1.7300000000000E+00 -1.7123018684072E+00 + 175 1.7400000000000E+00 -1.7036964139401E+00 + 176 1.7500000000000E+00 -1.6951317109239E+00 + 177 1.7600000000000E+00 -1.6866097023351E+00 + 178 1.7700000000000E+00 -1.6781323360738E+00 + 179 1.7800000000000E+00 -1.6697015631729E+00 + 180 1.7900000000000E+00 -1.6613193359162E+00 + 181 1.8000000000000E+00 -1.6529876058918E+00 + 182 1.8100000000000E+00 -1.6447083218923E+00 + 183 1.8200000000000E+00 -1.6364834271738E+00 + 184 1.8300000000000E+00 -1.6283148603816E+00 + 185 1.8400000000000E+00 -1.6202045298086E+00 + 186 1.8500000000000E+00 -1.6121542447919E+00 + 187 1.8600000000000E+00 -1.6041656615430E+00 + 188 1.8700000000000E+00 -1.5962402808528E+00 + 189 1.8800000000000E+00 -1.5883794485976E+00 + 190 1.8900000000000E+00 -1.5805843494204E+00 + 191 1.9000000000000E+00 -1.5728560058728E+00 + 192 1.9100000000000E+00 -1.5651953391874E+00 + 193 1.9200000000000E+00 -1.5576031405110E+00 + 194 1.9300000000000E+00 -1.5500783944914E+00 + 195 1.9400000000000E+00 -1.5426169004064E+00 + 196 1.9500000000000E+00 -1.5352137799514E+00 + 197 1.9600000000000E+00 -1.5278672652558E+00 + 198 1.9700000000000E+00 -1.5205758106563E+00 + 199 1.9800000000000E+00 -1.5133380662266E+00 + 200 1.9900000000000E+00 -1.5061540435633E+00 + 201 2.0000000000000E+00 -1.4990236677885E+00 + 202 2.0100000000000E+00 -1.4919461982952E+00 + 203 2.0200000000000E+00 -1.4849213354008E+00 + 204 2.0300000000000E+00 -1.4779486183207E+00 + 205 2.0400000000000E+00 -1.4710275932847E+00 + 206 2.0500000000000E+00 -1.4641578020526E+00 + 207 2.0600000000000E+00 -1.4573387805689E+00 + 208 2.0700000000000E+00 -1.4505700646711E+00 + 209 2.0800000000000E+00 -1.4438511924657E+00 + 210 2.0900000000000E+00 -1.4371817067600E+00 + 211 2.1000000000000E+00 -1.4305611570724E+00 + 212 2.1100000000000E+00 -1.4239891012947E+00 + 213 2.1200000000000E+00 -1.4174651070373E+00 + 214 2.1300000000000E+00 -1.4109887526934E+00 + 215 2.1400000000000E+00 -1.4045596282553E+00 + 216 2.1500000000000E+00 -1.3981773359026E+00 + 217 2.1600000000000E+00 -1.3918414903981E+00 + 218 2.1700000000000E+00 -1.3855517193118E+00 + 219 2.1800000000000E+00 -1.3793076630944E+00 + 220 2.1900000000000E+00 -1.3731089750205E+00 + 221 2.2000000000000E+00 -1.3669553210221E+00 + 222 2.2100000000000E+00 -1.3608463794260E+00 + 223 2.2200000000000E+00 -1.3547818406103E+00 + 224 2.2300000000000E+00 -1.3487614065950E+00 + 225 2.2400000000000E+00 -1.3427847905756E+00 + 226 2.2500000000000E+00 -1.3368517164110E+00 + 227 2.2600000000000E+00 -1.3309619180764E+00 + 228 2.2700000000000E+00 -1.3251151390869E+00 + 229 2.2800000000000E+00 -1.3193111318998E+00 + 230 2.2900000000000E+00 -1.3135496573012E+00 + 231 2.3000000000000E+00 -1.3078304837842E+00 + 232 2.3100000000000E+00 -1.3021533869206E+00 + 233 2.3200000000000E+00 -1.2965181487319E+00 + 234 2.3300000000000E+00 -1.2909245570619E+00 + 235 2.3400000000000E+00 -1.2853724049561E+00 + 236 2.3500000000000E+00 -1.2798614900470E+00 + 237 2.3600000000000E+00 -1.2743916139510E+00 + 238 2.3700000000000E+00 -1.2689625816765E+00 + 239 2.3800000000000E+00 -1.2635742010459E+00 + 240 2.3900000000000E+00 -1.2582262821321E+00 + 241 2.4000000000000E+00 -1.2529186367120E+00 + 242 2.4100000000000E+00 -1.2476510777363E+00 + 243 2.4200000000000E+00 -1.2424234188178E+00 + 244 2.4300000000000E+00 -1.2372354737392E+00 + 245 2.4400000000000E+00 -1.2320870559789E+00 + 246 2.4500000000000E+00 -1.2269779782581E+00 + 247 2.4600000000000E+00 -1.2219080521082E+00 + 248 2.4700000000000E+00 -1.2168770874593E+00 + 249 2.4800000000000E+00 -1.2118848922500E+00 + 250 2.4900000000000E+00 -1.2069312720584E+00 + 251 2.5000000000000E+00 -1.2020160297568E+00 + 252 2.5100000000000E+00 -1.1971389651873E+00 + 253 2.5200000000000E+00 -1.1922998748602E+00 + 254 2.5300000000000E+00 -1.1874985516761E+00 + 255 2.5400000000000E+00 -1.1827347846701E+00 + 256 2.5500000000000E+00 -1.1780083587793E+00 + 257 2.5600000000000E+00 -1.1733190546339E+00 + 258 2.5700000000000E+00 -1.1686666483712E+00 + 259 2.5800000000000E+00 -1.1640509114734E+00 + 260 2.5900000000000E+00 -1.1594716106279E+00 + 261 2.6000000000000E+00 -1.1549285076122E+00 + 262 2.6100000000000E+00 -1.1504213592006E+00 + 263 2.6200000000000E+00 -1.1459499170948E+00 + 264 2.6300000000000E+00 -1.1415139278775E+00 + 265 2.6400000000000E+00 -1.1371131329881E+00 + 266 2.6500000000000E+00 -1.1327472687211E+00 + 267 2.6600000000000E+00 -1.1284160662466E+00 + 268 2.6700000000000E+00 -1.1241192516519E+00 + 269 2.6800000000000E+00 -1.1198565460052E+00 + 270 2.6900000000000E+00 -1.1156276654393E+00 + 271 2.7000000000000E+00 -1.1114323212554E+00 + 272 2.7100000000000E+00 -1.1072702200469E+00 + 273 2.7200000000000E+00 -1.1031410638414E+00 + 274 2.7300000000000E+00 -1.0990445502613E+00 + 275 2.7400000000000E+00 -1.0949803727018E+00 + 276 2.7500000000000E+00 -1.0909482205245E+00 + 277 2.7600000000000E+00 -1.0869477792676E+00 + 278 2.7700000000000E+00 -1.0829787308702E+00 + 279 2.7800000000000E+00 -1.0790407539110E+00 + 280 2.7900000000000E+00 -1.0751335238584E+00 + 281 2.8000000000000E+00 -1.0712567133333E+00 + 282 2.8100000000000E+00 -1.0674099923826E+00 + 283 2.8200000000000E+00 -1.0635930287616E+00 + 284 2.8300000000000E+00 -1.0598054882244E+00 + 285 2.8400000000000E+00 -1.0560470348224E+00 + 286 2.8500000000000E+00 -1.0523173312087E+00 + 287 2.8600000000000E+00 -1.0486160389468E+00 + 288 2.8700000000000E+00 -1.0449428188234E+00 + 289 2.8800000000000E+00 -1.0412973311637E+00 + 290 2.8900000000000E+00 -1.0376792361481E+00 + 291 2.9000000000000E+00 -1.0340881941293E+00 + 292 2.9100000000000E+00 -1.0305238659480E+00 + 293 2.9200000000000E+00 -1.0269859132470E+00 + 294 2.9300000000000E+00 -1.0234739987826E+00 + 295 2.9400000000000E+00 -1.0199877867311E+00 + 296 2.9500000000000E+00 -1.0165269429903E+00 + 297 2.9600000000000E+00 -1.0130911354756E+00 + 298 2.9700000000000E+00 -1.0096800344086E+00 + 299 2.9800000000000E+00 -1.0062933125969E+00 + 300 2.9900000000000E+00 -1.0029306457071E+00 + 301 3.0000000000000E+00 -9.9959171252634E-01 + 302 3.0100000000000E+00 -9.9627619521478E-01 + 303 3.0200000000000E+00 -9.9298377954643E-01 + 304 3.0300000000000E+00 -9.8971415513869E-01 + 305 3.0400000000000E+00 -9.8646701566985E-01 + 306 3.0500000000000E+00 -9.8324205908380E-01 + 307 3.0600000000000E+00 -9.8003898778169E-01 + 308 3.0700000000000E+00 -9.7685750880018E-01 + 309 3.0800000000000E+00 -9.7369733397583E-01 + 310 3.0900000000000E+00 -9.7055818009581E-01 + 311 3.1000000000000E+00 -9.6743976903398E-01 + 312 3.1100000000000E+00 -9.6434182787269E-01 + 313 3.1200000000000E+00 -9.6126408901037E-01 + 314 3.1300000000000E+00 -9.5820629025478E-01 + 315 3.1400000000000E+00 -9.5516817490141E-01 + 316 3.1500000000000E+00 -9.5214949179765E-01 + 317 3.1600000000000E+00 -9.4914999539334E-01 + 318 3.1700000000000E+00 -9.4616944577760E-01 + 319 3.1800000000000E+00 -9.4320760869717E-01 + 320 3.1900000000000E+00 -9.4026425556509E-01 + 321 3.2000000000000E+00 -9.3733916347478E-01 + 322 3.2100000000000E+00 -9.3443211517651E-01 + 323 3.2200000000000E+00 -9.3154289900027E-01 + 324 3.2300000000000E+00 -9.2867130883439E-01 + 325 3.2400000000000E+00 -9.2581714414478E-01 + 326 3.2500000000000E+00 -9.2298020988018E-01 + 327 3.2600000000000E+00 -9.2016031633082E-01 + 328 3.2700000000000E+00 -9.1735727907065E-01 + 329 3.2800000000000E+00 -9.1457091889968E-01 + 330 3.2900000000000E+00 -9.1180106172571E-01 + 331 3.3000000000000E+00 -9.0904753844164E-01 + 332 3.3100000000000E+00 -9.0631018481175E-01 + 333 3.3200000000000E+00 -9.0358884134703E-01 + 334 3.3300000000000E+00 -9.0088335317121E-01 + 335 3.3400000000000E+00 -8.9819356988200E-01 + 336 3.3500000000000E+00 -8.9551934540733E-01 + 337 3.3600000000000E+00 -8.9286053785672E-01 + 338 3.3700000000000E+00 -8.9021700936879E-01 + 339 3.3800000000000E+00 -8.8758862595533E-01 + 340 3.3900000000000E+00 -8.8497525734261E-01 + 341 3.4000000000000E+00 -8.8237677681034E-01 + 342 3.4100000000000E+00 -8.7979306102931E-01 + 343 3.4200000000000E+00 -8.7722398989801E-01 + 344 3.4300000000000E+00 -8.7466944637868E-01 + 345 3.4400000000000E+00 -8.7212931633355E-01 + 346 3.4500000000000E+00 -8.6960348836191E-01 + 347 3.4600000000000E+00 -8.6709185363832E-01 + 348 3.4700000000000E+00 -8.6459430575260E-01 + 349 3.4800000000000E+00 -8.6211074055181E-01 + 350 3.4900000000000E+00 -8.5964105598529E-01 + 351 3.5000000000000E+00 -8.5718515195256E-01 + 352 3.5100000000000E+00 -8.5474293015498E-01 + 353 3.5200000000000E+00 -8.5231429395122E-01 + 354 3.5300000000000E+00 -8.4989914821718E-01 + 355 3.5400000000000E+00 -8.4749739921054E-01 + 356 3.5500000000000E+00 -8.4510895444038E-01 + 357 3.5600000000000E+00 -8.4273372254212E-01 + 358 3.5700000000000E+00 -8.4037161315801E-01 + 359 3.5800000000000E+00 -8.3802253682354E-01 + 360 3.5900000000000E+00 -8.3568640485969E-01 + 361 3.6000000000000E+00 -8.3336312927172E-01 + 362 3.6100000000000E+00 -8.3105262265391E-01 + 363 3.6200000000000E+00 -8.2875479810132E-01 + 364 3.6300000000000E+00 -8.2646956912769E-01 + 365 3.6400000000000E+00 -8.2419684959032E-01 + 366 3.6500000000000E+00 -8.2193655362146E-01 + 367 3.6600000000000E+00 -8.1968859556651E-01 + 368 3.6700000000000E+00 -8.1745288992889E-01 + 369 3.6800000000000E+00 -8.1522935132148E-01 + 370 3.6900000000000E+00 -8.1301789442483E-01 + 371 3.7000000000000E+00 -8.1081843395154E-01 + 372 3.7100000000000E+00 -8.0863088461730E-01 + 373 3.7200000000000E+00 -8.0645516111781E-01 + 374 3.7300000000000E+00 -8.0429117811201E-01 + 375 3.7400000000000E+00 -8.0213885021080E-01 + 376 3.7500000000000E+00 -7.9999809197169E-01 + 377 3.7600000000000E+00 -7.9786881789860E-01 + 378 3.7700000000000E+00 -7.9575094244686E-01 + 379 3.7800000000000E+00 -7.9364438003298E-01 + 380 3.7900000000000E+00 -7.9154904504897E-01 + 381 3.8000000000000E+00 -7.8946485188102E-01 + 382 3.8100000000000E+00 -7.8739171493197E-01 + 383 3.8200000000000E+00 -7.8532954864754E-01 + 384 3.8300000000000E+00 -7.8327826754575E-01 + 385 3.8400000000000E+00 -7.8123778624929E-01 + 386 3.8500000000000E+00 -7.7920801952063E-01 + 387 3.8600000000000E+00 -7.7718888229928E-01 + 388 3.8700000000000E+00 -7.7518028974105E-01 + 389 3.8800000000000E+00 -7.7318215725890E-01 + 390 3.8900000000000E+00 -7.7119440056505E-01 + 391 3.9000000000000E+00 -7.6921693571407E-01 + 392 3.9100000000000E+00 -7.6724967914646E-01 + 393 3.9200000000000E+00 -7.6529254773266E-01 + 394 3.9300000000000E+00 -7.6334545881692E-01 + 395 3.9400000000000E+00 -7.6140833026093E-01 + 396 3.9500000000000E+00 -7.5948108048687E-01 + 397 3.9600000000000E+00 -7.5756362851946E-01 + 398 3.9700000000000E+00 -7.5565589402712E-01 + 399 3.9800000000000E+00 -7.5375779736145E-01 + 400 3.9900000000000E+00 -7.5186925959541E-01 + 401 4.0000000000000E+00 -7.4999020255949E-01 + 402 4.0100000000000E+00 -7.4812054887597E-01 + 403 4.0200000000000E+00 -7.4626022199115E-01 + 404 4.0300000000000E+00 -7.4440914620490E-01 + 405 4.0400000000000E+00 -7.4256724669826E-01 + 406 4.0500000000000E+00 -7.4073444955798E-01 + 407 4.0600000000000E+00 -7.3891068179876E-01 + 408 4.0700000000000E+00 -7.3709587138264E-01 + 409 4.0800000000000E+00 -7.3528994723541E-01 + 410 4.0900000000000E+00 -7.3349283926065E-01 + 411 4.1000000000000E+00 -7.3170447835033E-01 + 412 4.1100000000000E+00 -7.2992479639306E-01 + 413 4.1200000000000E+00 -7.2815372627921E-01 + 414 4.1300000000000E+00 -7.2639120190322E-01 + 415 4.1400000000000E+00 -7.2463715816354E-01 + 416 4.1500000000000E+00 -7.2289153095920E-01 + 417 4.1600000000000E+00 -7.2115425718404E-01 + 418 4.1700000000000E+00 -7.1942527471858E-01 + 419 4.1800000000000E+00 -7.1770452241953E-01 + 420 4.1900000000000E+00 -7.1599194010733E-01 + 421 4.2000000000000E+00 -7.1428746855019E-01 + 422 4.2100000000000E+00 -7.1259104944647E-01 + 423 4.2200000000000E+00 -7.1090262540564E-01 + 424 4.2300000000000E+00 -7.0922213992759E-01 + 425 4.2400000000000E+00 -7.0754953738037E-01 + 426 4.2500000000000E+00 -7.0588476297565E-01 + 427 4.2600000000000E+00 -7.0422776274322E-01 + 428 4.2700000000000E+00 -7.0257848350450E-01 + 429 4.2800000000000E+00 -7.0093687284496E-01 + 430 4.2900000000000E+00 -6.9930287908582E-01 + 431 4.3000000000000E+00 -6.9767645125496E-01 + 432 4.3100000000000E+00 -6.9605753905740E-01 + 433 4.3200000000000E+00 -6.9444609284538E-01 + 434 4.3300000000000E+00 -6.9284206358849E-01 + 435 4.3400000000000E+00 -6.9124540284342E-01 + 436 4.3500000000000E+00 -6.8965606272425E-01 + 437 4.3600000000000E+00 -6.8807399587271E-01 + 438 4.3700000000000E+00 -6.8649915542902E-01 + 439 4.3800000000000E+00 -6.8493149500333E-01 + 440 4.3900000000000E+00 -6.8337096864764E-01 + 441 4.4000000000000E+00 -6.8181753082872E-01 + 442 4.4100000000000E+00 -6.8027113640195E-01 + 443 4.4200000000000E+00 -6.7873174058593E-01 + 444 4.4300000000000E+00 -6.7719929893858E-01 + 445 4.4400000000000E+00 -6.7567376733412E-01 + 446 4.4500000000000E+00 -6.7415510194144E-01 + 447 4.4600000000000E+00 -6.7264325920395E-01 + 448 4.4700000000000E+00 -6.7113819582051E-01 + 449 4.4800000000000E+00 -6.6963986872814E-01 + 450 4.4900000000000E+00 -6.6814823508609E-01 + 451 4.5000000000000E+00 -6.6666325226126E-01 + 452 4.5100000000000E+00 -6.6518487781552E-01 + 453 4.5200000000000E+00 -6.6371306949426E-01 + 454 4.5300000000000E+00 -6.6224778521659E-01 + 455 4.5400000000000E+00 -6.6078898306729E-01 + 456 4.5500000000000E+00 -6.5933662128985E-01 + 457 4.5600000000000E+00 -6.5789065828148E-01 + 458 4.5700000000000E+00 -6.5645105258944E-01 + 459 4.5800000000000E+00 -6.5501776290853E-01 + 460 4.5900000000000E+00 -6.5359074808053E-01 + 461 4.6000000000000E+00 -6.5216996709450E-01 + 462 4.6100000000000E+00 -6.5075537908853E-01 + 463 4.6200000000000E+00 -6.4934694335288E-01 + 464 4.6300000000000E+00 -6.4794461933400E-01 + 465 4.6400000000000E+00 -6.4654836663979E-01 + 466 4.6500000000000E+00 -6.4515814504589E-01 + 467 4.6600000000000E+00 -6.4377391450273E-01 + 468 4.6700000000000E+00 -6.4239563514361E-01 + 469 4.6800000000000E+00 -6.4102326729343E-01 + 470 4.6900000000000E+00 -6.3965677147801E-01 + 471 4.7000000000000E+00 -6.3829610843415E-01 + 472 4.7100000000000E+00 -6.3694123912003E-01 + 473 4.7200000000000E+00 -6.3559212472604E-01 + 474 4.7300000000000E+00 -6.3424872668589E-01 + 475 4.7400000000000E+00 -6.3291100668792E-01 + 476 4.7500000000000E+00 -6.3157892668660E-01 + 477 4.7600000000000E+00 -6.3025244891382E-01 + 478 4.7700000000000E+00 -6.2893153589043E-01 + 479 4.7800000000000E+00 -6.2761615043734E-01 + 480 4.7900000000000E+00 -6.2630625568650E-01 + 481 4.8000000000000E+00 -6.2500181509166E-01 + 482 4.8100000000000E+00 -6.2370279243859E-01 + 483 4.8200000000000E+00 -6.2240915185482E-01 + 484 4.8300000000000E+00 -6.2112085781907E-01 + 485 4.8400000000000E+00 -6.1983787516985E-01 + 486 4.8500000000000E+00 -6.1856016911342E-01 + 487 4.8600000000000E+00 -6.1728770523141E-01 + 488 4.8700000000000E+00 -6.1602044948715E-01 + 489 4.8800000000000E+00 -6.1475836823152E-01 + 490 4.8900000000000E+00 -6.1350142820814E-01 + 491 4.9000000000000E+00 -6.1224959655726E-01 + 492 4.9100000000000E+00 -6.1100284081904E-01 + 493 4.9200000000000E+00 -6.0976112893613E-01 + 494 4.9300000000000E+00 -6.0852442925484E-01 + 495 4.9400000000000E+00 -6.0729271052573E-01 + 496 4.9500000000000E+00 -6.0606594190339E-01 + 497 4.9600000000000E+00 -6.0484409294492E-01 + 498 4.9700000000000E+00 -6.0362713360775E-01 + 499 4.9800000000000E+00 -6.0241503424667E-01 + 500 4.9900000000000E+00 -6.0120776560965E-01 + 501 5.0000000000000E+00 -6.0000529883309E-01 + 502 5.0100000000000E+00 -5.9880760543625E-01 + 503 5.0200000000000E+00 -5.9761465731463E-01 + 504 5.0300000000000E+00 -5.9642642673287E-01 + 505 5.0400000000000E+00 -5.9524288631693E-01 + 506 5.0500000000000E+00 -5.9406400904534E-01 + 507 5.0600000000000E+00 -5.9288976824010E-01 + 508 5.0700000000000E+00 -5.9172013755699E-01 + 509 5.0800000000000E+00 -5.9055509097514E-01 + 510 5.0900000000000E+00 -5.8939460278640E-01 + 511 5.1000000000000E+00 -5.8823864758417E-01 + 512 5.1100000000000E+00 -5.8708720025193E-01 + 513 5.1200000000000E+00 -5.8594023595138E-01 + 514 5.1300000000000E+00 -5.8479773011052E-01 + 515 5.1400000000000E+00 -5.8365965841143E-01 + 516 5.1500000000000E+00 -5.8252599677797E-01 + 517 5.1600000000000E+00 -5.8139672136343E-01 + 518 5.1700000000000E+00 -5.8027180853819E-01 + 519 5.1800000000000E+00 -5.7915123487751E-01 + 520 5.1900000000000E+00 -5.7803497714924E-01 + 521 5.2000000000000E+00 -5.7692301230198E-01 + 522 5.2100000000000E+00 -5.7581531745331E-01 + 523 5.2200000000000E+00 -5.7471186987819E-01 + 524 5.2300000000000E+00 -5.7361264699798E-01 + 525 5.2400000000000E+00 -5.7251762636965E-01 + 526 5.2500000000000E+00 -5.7142678567527E-01 + 527 5.2600000000000E+00 -5.7034010271228E-01 + 528 5.2700000000000E+00 -5.6925755538413E-01 + 529 5.2800000000000E+00 -5.6817912169119E-01 + 530 5.2900000000000E+00 -5.6710477972264E-01 + 531 5.3000000000000E+00 -5.6603450769755E-01 + 532 5.3100000000000E+00 -5.6496828381550E-01 + 533 5.3200000000000E+00 -5.6390608629628E-01 + 534 5.3300000000000E+00 -5.6284789300507E-01 + 535 5.3400000000000E+00 -5.6179368248202E-01 + 536 5.3500000000000E+00 -5.6074343505167E-01 + 537 5.3600000000000E+00 -5.5969712944247E-01 + 538 5.3700000000000E+00 -5.5865474321284E-01 + 539 5.3800000000000E+00 -5.5761625301557E-01 + 540 5.3900000000000E+00 -5.5658163468224E-01 + 541 5.4000000000000E+00 -5.5555089392050E-01 + 542 5.4100000000000E+00 -5.5452395943853E-01 + 543 5.4200000000000E+00 -5.5350080313175E-01 + 544 5.4300000000000E+00 -5.5248134013012E-01 + 545 5.4400000000000E+00 -5.5146573921212E-01 + 546 5.4500000000000E+00 -5.5045418308968E-01 + 547 5.4600000000000E+00 -5.4944687023909E-01 + 548 5.4700000000000E+00 -5.4844370752474E-01 + 549 5.4800000000000E+00 -5.4744425961923E-01 + 550 5.4900000000000E+00 -5.4644815372931E-01 + 551 5.5000000000000E+00 -5.4545503046859E-01 + 552 5.5100000000000E+00 -5.4446513801899E-01 + 553 5.5200000000000E+00 -5.4347861835718E-01 + 554 5.5300000000000E+00 -5.4249576056366E-01 + 555 5.5400000000000E+00 -5.4151649835681E-01 + 556 5.5500000000000E+00 -5.4054080508591E-01 + 557 5.5600000000000E+00 -5.3956861805896E-01 + 558 5.5700000000000E+00 -5.3859991077764E-01 + 559 5.5800000000000E+00 -5.3763467829585E-01 + 560 5.5900000000000E+00 -5.3667289962066E-01 + 561 5.6000000000000E+00 -5.3571455509590E-01 + 562 5.6100000000000E+00 -5.3475962530155E-01 + 563 5.6200000000000E+00 -5.3380809255937E-01 + 564 5.6300000000000E+00 -5.3285994139474E-01 + 565 5.6400000000000E+00 -5.3191515276373E-01 + 566 5.6500000000000E+00 -5.3097370863533E-01 + 567 5.6600000000000E+00 -5.3003559116270E-01 + 568 5.6700000000000E+00 -5.2910078271200E-01 + 569 5.6800000000000E+00 -5.2816926585904E-01 + 570 5.6900000000000E+00 -5.2724102324858E-01 + 571 5.7000000000000E+00 -5.2631603764719E-01 + 572 5.7100000000000E+00 -5.2539429194215E-01 + 573 5.7200000000000E+00 -5.2447576914044E-01 + 574 5.7300000000000E+00 -5.2356045236767E-01 + 575 5.7400000000000E+00 -5.2264832486706E-01 + 576 5.7500000000000E+00 -5.2173936999839E-01 + 577 5.7600000000000E+00 -5.2083357123701E-01 + 578 5.7700000000000E+00 -5.1993091217284E-01 + 579 5.7800000000000E+00 -5.1903137650938E-01 + 580 5.7900000000000E+00 -5.1813494806270E-01 + 581 5.8000000000000E+00 -5.1724161076053E-01 + 582 5.8100000000000E+00 -5.1635134864122E-01 + 583 5.8200000000000E+00 -5.1546414585287E-01 + 584 5.8300000000000E+00 -5.1457998665233E-01 + 585 5.8400000000000E+00 -5.1369885540430E-01 + 586 5.8500000000000E+00 -5.1282073658037E-01 + 587 5.8600000000000E+00 -5.1194561475815E-01 + 588 5.8700000000000E+00 -5.1107347462036E-01 + 589 5.8800000000000E+00 -5.1020430095392E-01 + 590 5.8900000000000E+00 -5.0933807864908E-01 + 591 5.9000000000000E+00 -5.0847479269853E-01 + 592 5.9100000000000E+00 -5.0761442819654E-01 + 593 5.9200000000000E+00 -5.0675697033810E-01 + 594 5.9300000000000E+00 -5.0590240441809E-01 + 595 5.9400000000000E+00 -5.0505071583041E-01 + 596 5.9500000000000E+00 -5.0420189006715E-01 + 597 5.9600000000000E+00 -5.0335591271779E-01 + 598 5.9700000000000E+00 -5.0251276946837E-01 + 599 5.9800000000000E+00 -5.0167244610069E-01 + 600 5.9900000000000E+00 -5.0083492849148E-01 + 1 0.0000000000000E+00 1.7279395960699E+00 -2.8544944186137E-12 -3.2818961903209E+00 4.8721007228636E-09 1.7511699882688E+01 + 2 1.0000000000000E-02 1.7277755085569E+00 -3.2816043408479E-02 -3.2810206661771E+00 1.7509264726253E-01 1.7504391709746E+01 + 3 2.0000000000000E-02 1.7272833335637E+00 -6.5614578770270E-02 -3.2783948246224E+00 3.5003912808222E-01 1.7482470752039E+01 + 4 3.0000000000000E-02 1.7264633336563E+00 -9.8378112654101E-02 -3.2740208575596E+00 5.2469343636479E-01 1.7445962547257E+01 + 5 4.0000000000000E-02 1.7253159462011E+00 -1.3108918084313E-01 -3.2679024154750E+00 6.9890988671178E-01 1.7394907182277E+01 + 6 5.0000000000000E-02 1.7238417829997E+00 -1.6373036290264E-01 -3.2600446034375E+00 8.7254327476546E-01 1.7329360778298E+01 + 7 6.0000000000000E-02 1.7220416297787E+00 -1.9628429669857E-01 -3.2504539754862E+00 1.0454490375499E+00 1.7249395490412E+01 + 8 7.0000000000000E-02 1.7199164455342E+00 -2.2873369285270E-01 -3.2391385274152E+00 1.2174834138074E+00 1.7155099507047E+01 + 9 8.0000000000000E-02 1.7174673617326E+00 -2.6106134911744E-01 -3.2261076879614E+00 1.3885035994561E+00 1.7046578534734E+01 + 10 9.0000000000000E-02 1.7146956813672E+00 -2.9325016465516E-01 -3.2113723085159E+00 1.5583679000355E+00 1.6923941467602E+01 + 11 1.0000000000000E-01 1.7116028778738E+00 -3.2528315420610E-01 -3.1949446511539E+00 1.7269358913963E+00 1.6787337233507E+01 + 12 1.1000000000000E-01 1.7081905939044E+00 -3.5714346212935E-01 -3.1768383752049E+00 1.8940685761918E+00 1.6636908220664E+01 + 13 1.2000000000000E-01 1.7044606399612E+00 -3.8881437630184E-01 -3.1570685222802E+00 2.0596285218338E+00 1.6472818769762E+01 + 14 1.3000000000000E-01 1.7004149928927E+00 -4.2027934185997E-01 -3.1356514997952E+00 2.2234800218683E+00 1.6295250445783E+01 + 15 1.4000000000000E-01 1.6960557942533E+00 -4.5152197476912E-01 -3.1126050630123E+00 2.3854892383693E+00 1.6104396271646E+01 + 16 1.5000000000000E-01 1.6913853485275E+00 -4.8252607520624E-01 -3.0879482956304E+00 2.5455243462616E+00 1.5900464125300E+01 + 17 1.6000000000000E-01 1.6864061212222E+00 -5.1327564074121E-01 -3.0617015889424E+00 2.7034556748487E+00 1.5683678271318E+01 + 18 1.7000000000000E-01 1.6811207368274E+00 -5.4375487930266E-01 -3.0338866195867E+00 2.8591558485407E+00 1.5454273855205E+01 + 19 1.8000000000000E-01 1.6755319766489E+00 -5.7394822191450E-01 -3.0045263259302E+00 3.0124999201775E+00 1.5212500663901E+01 + 20 1.9000000000000E-01 1.6696427765145E+00 -6.0384033518952E-01 -2.9736448831054E+00 3.1633655051998E+00 1.4958621318761E+01 + 21 2.0000000000000E-01 1.6634562243569E+00 -6.3341613356669E-01 -2.9412676767408E+00 3.3116329103103E+00 1.4692911643111E+01 + 22 2.1000000000000E-01 1.6569755576755E+00 -6.6266079127954E-01 -2.9074212754135E+00 3.4571852595225E+00 1.4415659163687E+01 + 23 2.2000000000000E-01 1.6502041608793E+00 -6.9155975404264E-01 -2.8721334018672E+00 3.5999086157797E+00 1.4127163916154E+01 + 24 2.3000000000000E-01 1.6431455625152E+00 -7.2009875044444E-01 -2.8354329030273E+00 3.7396920990542E+00 1.3827737408366E+01 + 25 2.4000000000000E-01 1.6358034323836E+00 -7.4826380303420E-01 -2.7973497188556E+00 3.8764280007586E+00 1.3517702277403E+01 + 26 2.5000000000000E-01 1.6281815785446E+00 -7.7604123909205E-01 -2.7579148500858E+00 4.0100118931118E+00 1.3197391992817E+01 + 27 2.6000000000000E-01 1.6202839442182E+00 -8.0341770107078E-01 -2.7171603248804E+00 4.1403427353750E+00 1.2867150372172E+01 + 28 2.7000000000000E-01 1.6121146045816E+00 -8.3038015669916E-01 -2.6751191644536E+00 4.2673229744841E+00 1.2527331138024E+01 + 29 2.8000000000000E-01 1.6036777634678E+00 -8.5691590873639E-01 -2.6318253477047E+00 4.3908586420356E+00 1.2178297364083E+01 + 30 2.9000000000000E-01 1.5949777499675E+00 -8.8301260436818E-01 -2.5873137749091E+00 4.5108594462284E+00 1.1820421195941E+01 + 31 3.0000000000000E-01 1.5860190149399E+00 -9.0865824423522E-01 -2.5416202305121E+00 4.6272388589839E+00 1.1454083180239E+01 + 32 3.1000000000000E-01 1.5768061274340E+00 -9.3384119108526E-01 -2.4947813450764E+00 4.7399141983450E+00 1.1079671910534E+01 + 33 3.2000000000000E-01 1.5673437710265E+00 -9.5855017804073E-01 -2.4468345564295E+00 4.8488067056616E+00 1.0697583388456E+01 + 34 3.3000000000000E-01 1.5576367400778E+00 -9.8277431647396E-01 -2.3978180700645E+00 4.9538416180730E+00 1.0308220652945E+01 + 35 3.4000000000000E-01 1.5476899359121E+00 -1.0065031034829E+00 -2.3477708188424E+00 5.0549482356550E+00 9.9119931742047E+00 + 36 3.5000000000000E-01 1.5375083629243E+00 -1.0297264289606E+00 -2.2967324220495E+00 5.1520599832132E+00 9.5093163632242E+00 + 37 3.6000000000000E-01 1.5270971246186E+00 -1.0524345822522E+00 -2.2447431438611E+00 5.2451144670147E+00 9.1006109783399E+00 + 38 3.7000000000000E-01 1.5164614195822E+00 -1.0746182583942E+00 -2.1918438512667E+00 5.3340535261730E+00 8.6863027433706E+00 + 39 3.8000000000000E-01 1.5056065373991E+00 -1.0962685639295E+00 -2.1380759715071E+00 5.4188232784870E+00 8.2668216161016E+00 + 40 3.9000000000000E-01 1.4945378545077E+00 -1.1173770222961E+00 -2.0834814490801E+00 5.4993741610460E+00 7.8426013670494E+00 + 41 4.0000000000000E-01 1.4832608300068E+00 -1.1379355787824E+00 -2.0281027023681E+00 5.5756609652080E+00 7.4140790115376E+00 + 42 4.1000000000000E-01 1.4717810014139E+00 -1.1579366050482E+00 -1.9719825799427E+00 5.6476428662860E+00 6.9816942233095E+00 + 43 4.2000000000000E-01 1.4601039803811E+00 -1.1773729032069E+00 -1.9151643166005E+00 5.7152834474953E+00 6.5458888249862E+00 + 44 4.3000000000000E-01 1.4482354483714E+00 -1.1962377094669E+00 -1.8576914891863E+00 5.7785507186540E+00 6.1071062157007E+00 + 45 4.4000000000000E-01 1.4361811523020E+00 -1.2145246973307E+00 -1.7996079722571E+00 5.8374171291549E+00 5.6657908228483E+00 + 46 4.5000000000000E-01 1.4239469001567E+00 -1.2322279803499E+00 -1.7409578936446E+00 5.8918595755597E+00 5.2223875580362E+00 + 47 4.6000000000000E-01 1.4115385565741E+00 -1.2493421144351E+00 -1.6817855899675E+00 5.9418594036977E+00 4.7773412707912E+00 + 48 4.7000000000000E-01 1.3989620384136E+00 -1.2658620997221E+00 -1.6221355621524E+00 5.9874024052428E+00 4.3310962046385E+00 + 49 4.8000000000000E-01 1.3862233103060E+00 -1.2817833819920E+00 -1.5620524310140E+00 6.0284788088792E+00 3.8840954223128E+00 + 50 4.9000000000000E-01 1.3733283801921E+00 -1.2971018536492E+00 -1.5015808929521E+00 6.0650832661451E+00 3.4367803236764E+00 + 51 5.0000000000000E-01 1.3602832948529E+00 -1.3118138542556E+00 -1.4407656758161E+00 6.0972148318380E+00 2.9895900831753E+00 + 52 5.1000000000000E-01 1.3470941354375E+00 -1.3259161706261E+00 -1.3796514949930E+00 6.1248769391393E+00 2.5429611242470E+00 + 53 5.2000000000000E-01 1.3337670129917E+00 -1.3394060364851E+00 -1.3182830097690E+00 6.1480773694992E+00 2.0973265938049E+00 + 54 5.3000000000000E-01 1.3203080639927E+00 -1.3522811316889E+00 -1.2567047800190E+00 6.1668282174819E+00 1.6531158654887E+00 + 55 5.4000000000000E-01 1.3067234458934E+00 -1.3645395810161E+00 -1.1949612232730E+00 6.1811458502961E+00 1.2107540221068E+00 + 56 5.5000000000000E-01 1.2930193326808E+00 -1.3761799525318E+00 -1.1330965722126E+00 6.1910508624784E+00 7.7066136574198E-01 + 57 5.6000000000000E-01 1.2792019104533E+00 -1.3872012555285E+00 -1.0711548326448E+00 6.1965680256637E+00 3.3325292936187E-01 + 58 5.7000000000000E-01 1.2652773730202E+00 -1.3976029380489E+00 -1.0091797420022E+00 6.1977262334246E+00 -1.0106200833082E-01 + 59 5.8000000000000E-01 1.2512519175289E+00 -1.4073848839976E+00 -9.4721472841945E-01 6.1945584414940E+00 -5.3188037528942E-01 + 60 5.9000000000000E-01 1.2371317401216E+00 -1.4165474098458E+00 -8.8530287042991E-01 6.1871016032682E+00 -9.5880577093825E-01 + 61 6.0000000000000E-01 1.2229230316284E+00 -1.4250912609367E+00 -8.2348685732928E-01 6.1753966009860E+00 -1.3814489224585E+00 + 62 6.1000000000000E-01 1.2086319732984E+00 -1.4330176073976E+00 -7.6180895025108E-01 6.1594881723278E+00 -1.7994280812987E+00 + 63 6.2000000000000E-01 1.1942647325739E+00 -1.4403280396671E+00 -7.0031094399615E-01 6.1394248328618E+00 -2.2123694705289E+00 + 64 6.3000000000000E-01 1.1798274589116E+00 -1.4470245636440E+00 -6.3903412965832E-01 6.1152587944368E+00 -2.6199076885853E+00 + 65 6.4000000000000E-01 1.1653262796532E+00 -1.4531095954668E+00 -5.7801925808727E-01 6.0870458794464E+00 -3.0216860898588E+00 + 66 6.5000000000000E-01 1.1507672959511E+00 -1.4585859559326E+00 -5.1730650422703E-01 6.0548454314145E+00 -3.4173571651555E+00 + 67 6.6000000000000E-01 1.1361565787509E+00 -1.4634568645630E+00 -4.5693543236810E-01 6.0187202216805E+00 -3.8065829076372E+00 + 68 6.7000000000000E-01 1.1215001648356E+00 -1.4677259333281E+00 -3.9694496234965E-01 5.9787363527831E+00 -4.1890351445171E+00 + 69 6.8000000000000E-01 1.1068040529333E+00 -1.4713971600368E+00 -3.3737333674552E-01 5.9349631582571E+00 -4.5643958926217E+00 + 70 6.9000000000000E-01 1.0920741998939E+00 -1.4744749214049E+00 -2.7825808906830E-01 5.8874730992986E+00 -4.9323576736961E+00 + 71 7.0000000000000E-01 1.0773165169356E+00 -1.4769639658092E+00 -2.1963601302277E-01 5.8363416583828E+00 -5.2926237660310E+00 + 72 7.1000000000000E-01 1.0625368659656E+00 -1.4788694057403E+00 -1.6154313283743E-01 5.7816472298363E+00 -5.6449085232896E+00 + 73 7.2000000000000E-01 1.0477410559785E+00 -1.4801967099645E+00 -1.0401467470301E-01 5.7234710078456E+00 -5.9889376790462E+00 + 74 7.3000000000000E-01 1.0329348395333E+00 -1.4809516954049E+00 -4.7085039345803E-02 5.6618968718977E+00 -6.3244485094091E+00 + 75 7.4000000000000E-01 1.0181239093141E+00 -1.4811405187547E+00 9.2122242422278E-03 5.5970112696987E+00 -6.6511901195538E+00 + 76 7.5000000000000E-01 1.0033138947750E+00 -1.4807696678333E+00 6.4844443891162E-02 5.5289030979441E+00 -6.9689236321907E+00 + 77 7.6000000000000E-01 9.8851035887298E-01 -1.4798459526975E+00 1.1977984813874E-01 5.4576635810775E+00 -7.2774223802209E+00 + 78 7.7000000000000E-01 9.7371879489156E-01 -1.4783764965205E+00 1.7398758889481E-01 5.3833861482684E+00 -7.5764721407313E+00 + 79 7.8000000000000E-01 9.5894462335558E-01 -1.4763687262495E+00 2.2743776286438E-01 5.3061663086042E+00 -7.8658712082941E+00 + 80 7.9000000000000E-01 9.4419318904126E-01 -1.4738303630563E+00 2.8010143171668E-01 5.2261015247688E+00 -8.1454305398395E+00 + 81 8.0000000000000E-01 9.2946975808253E-01 -1.4707694125917E+00 3.3195064098631E-01 5.1432910856033E+00 -8.4149739757050E+00 + 82 8.1000000000000E-01 9.1477951517570E-01 -1.4671941550582E+00 3.8295843768987E-01 5.0578359771631E+00 -8.6743382313085E+00 + 83 8.2000000000000E-01 9.0012756088432E-01 -1.4631131351118E+00 4.3309888665423E-01 4.9698387538315E+00 -8.9233730568343E+00 + 84 8.3000000000000E-01 8.8551890904575E-01 -1.4585351516083E+00 4.8234708554104E-01 4.8794034065229E+00 -9.1619412132101E+00 + 85 8.4000000000000E-01 8.7095848428107E-01 -1.4534692472049E+00 5.3067917856884E-01 4.7866352337446E+00 -9.3899186074867E+00 + 86 8.5000000000000E-01 8.5645111960962E-01 -1.4479246978315E+00 5.7807236892071E-01 4.6916407075889E+00 -9.6071943195423E+00 + 87 8.6000000000000E-01 8.4200155416937E-01 -1.4419110020446E+00 6.2450492983877E-01 4.5945273459587E+00 -9.8136707386755E+00 + 88 8.7000000000000E-01 8.2761443104434E-01 -1.4354378702769E+00 6.6995621439617E-01 4.4954035774760E+00 -1.0009262901382E+01 + 89 8.8000000000000E-01 8.1329429520000E-01 -1.4285152139951E+00 7.1440666397205E-01 4.3943786107946E+00 -1.0193899142129E+01 + 90 8.9000000000000E-01 7.9904559152745E-01 -1.4211531347803E+00 7.5783781539448E-01 4.2915622981341E+00 -1.0367522834581E+01 + 91 9.0000000000000E-01 7.8487266299715E-01 -1.4133619133432E+00 8.0023230676437E-01 4.1870650464358E+00 -1.0530087566461E+01 + 92 9.1000000000000E-01 7.7077974892275E-01 -1.4051519984884E+00 8.4157388206348E-01 4.0809976072299E+00 -1.0681548881640E+01 + 93 9.2000000000000E-01 7.5677098333560E-01 -1.3965339960368E+00 8.8184739464459E-01 3.9734709029555E+00 -1.0821926828825E+01 + 94 9.3000000000000E-01 7.4285039346990E-01 -1.3875186577210E+00 9.2103880763720E-01 3.8645963250505E+00 -1.0951152913728E+01 + 95 9.4000000000000E-01 7.2902189835932E-01 -1.3781168700829E+00 9.5913519772468E-01 3.7544848299174E+00 -1.1069286307147E+01 + 96 9.5000000000000E-01 7.1528930754442E-01 -1.3683396433438E+00 9.9612475156787E-01 3.6432475495151E+00 -1.1176322110320E+01 + 97 9.6000000000000E-01 7.0165631989138E-01 -1.3581981003080E+00 1.0319967654119E+00 3.5309952686164E+00 -1.1272293267489E+01 + 98 9.7000000000000E-01 6.8812652252161E-01 -1.3477034652830E+00 1.0667416417776E+00 3.4178384220881E+00 -1.1357243505118E+01 + 99 9.8000000000000E-01 6.7470338985195E-01 -1.3368670530374E+00 1.1003508851838E+00 3.3038869543487E+00 -1.1431227537555E+01 + 100 9.9000000000000E-01 6.6139028274509E-01 -1.3257002578068E+00 1.1328170966729E+00 3.1892502052820E+00 -1.1494311763554E+01 + 101 1.0000000000000E+00 6.4819044776961E-01 -1.3142145423609E+00 1.1641339671719E+00 3.0740367928508E+00 -1.1546574204920E+01 + 102 1.0100000000000E+00 6.3510701656899E-01 -1.3024214271426E+00 1.1942962696929E+00 2.9583544977009E+00 -1.1588104089860E+01 + 103 1.0200000000000E+00 6.2214300533889E-01 -1.2903324794911E+00 1.2232998504103E+00 2.8423101526091E+00 -1.1619001844513E+01 + 104 1.0300000000000E+00 6.0930131441162E-01 -1.2779593029596E+00 1.2511416186225E+00 2.7260095319525E+00 -1.1639378615051E+01 + 105 1.0400000000000E+00 5.9658472794701E-01 -1.2653135267382E+00 1.2778195356378E+00 2.6095572455443E+00 -1.1649356149699E+01 + 106 1.0500000000000E+00 5.8399591372846E-01 -1.2524067951944E+00 1.3033326026028E+00 2.4930566342153E+00 -1.1649066404820E+01 + 107 1.0600000000000E+00 5.7153742306290E-01 -1.2392507575395E+00 1.3276808473051E+00 2.3766096685538E+00 -1.1638651471065E+01 + 108 1.0700000000000E+00 5.5921169078346E-01 -1.2258570576330E+00 1.3508653099777E+00 2.2603168544346E+00 -1.1618263283659E+01 + 109 1.0800000000000E+00 5.4702103535342E-01 -1.2122373239308E+00 1.3728880281398E+00 2.1442771165580E+00 -1.1588060844411E+01 + 110 1.0900000000000E+00 5.3496765906973E-01 -1.1984031595967E+00 1.3937520205356E+00 2.0285877672565E+00 -1.1548219893297E+01 + 111 1.1000000000000E+00 5.2305364836484E-01 -1.1843661327693E+00 1.4134612698670E+00 1.9133442963182E+00 -1.1498909010785E+01 + 112 1.1100000000000E+00 5.1128097420478E-01 -1.1701377670143E+00 1.4320207055856E+00 1.7986404802786E+00 -1.1440327876889E+01 + 113 1.1200000000000E+00 4.9965149258191E-01 -1.1557295319490E+00 1.4494361842212E+00 1.6845680321300E+00 -1.1372661958010E+01 + 114 1.1300000000000E+00 4.8816694510050E-01 -1.1411528340692E+00 1.4657144706643E+00 1.5712168385768E+00 -1.1296116805013E+01 + 115 1.1400000000000E+00 4.7682895965296E-01 -1.1264190077636E+00 1.4808632176305E+00 1.4586745707864E+00 -1.1210908214324E+01 + 116 1.1500000000000E+00 4.6563905118500E-01 -1.1115393065453E+00 1.4948909442409E+00 1.3470268756449E+00 -1.1117242067889E+01 + 117 1.1600000000000E+00 4.5459862254732E-01 -1.0965248944890E+00 1.5078070151649E+00 1.2363571162007E+00 -1.1015356972754E+01 + 118 1.1700000000000E+00 4.4370896543191E-01 -1.0813868378945E+00 1.5196216170896E+00 1.1267464360975E+00 -1.0905465779494E+01 + 119 1.1800000000000E+00 4.3297126139054E-01 -1.0661360971731E+00 1.5303457370680E+00 1.0182736316360E+00 -1.0787822805749E+01 + 120 1.1900000000000E+00 4.2238658293323E-01 -1.0507835189688E+00 1.5399911374800E+00 9.1101507741148E-01 -1.0662653284315E+01 + 121 1.2000000000000E+00 4.1195589470432E-01 -1.0353398285201E+00 1.5485703331655E+00 8.0504480074865E-01 -1.0530212930972E+01 + 122 1.2100000000000E+00 4.0168005473375E-01 -1.0198156222595E+00 1.5560965660613E+00 7.0043421527403E-01 -1.0390753382382E+01 + 123 1.2200000000000E+00 3.9155981576101E-01 -1.0042213606706E+00 1.5625837800369E+00 5.9725231150222E-01 -1.0244521978801E+01 + 124 1.2300000000000E+00 3.8159582662935E-01 -9.8856736139100E-01 1.5680465960173E+00 4.9556543859736E-01 -1.0091790335811E+01 + 125 1.2400000000000E+00 3.7178863374764E-01 -9.7286379257650E-01 1.5725002850262E+00 3.9543734522005E-01 -9.9328088937378E+00 + 126 1.2500000000000E+00 3.6213868261726E-01 -9.5712066652710E-01 1.5759607429574E+00 2.9692916957534E-01 -9.7678538373085E+00 + 127 1.2600000000000E+00 3.5264631942145E-01 -9.4134783357364E-01 1.5784444630683E+00 2.0009930248142E-01 -9.5971893395287E+00 + 128 1.2700000000000E+00 3.4331179267444E-01 -9.2555497623816E-01 1.5799685095823E+00 1.0500351390851E-01 -9.4210855645841E+00 + 129 1.2800000000000E+00 3.3413525492763E-01 -9.0975160365794E-01 1.5805504905402E+00 1.1694790882204E-02 -9.2398216434649E+00 + 130 1.2900000000000E+00 3.2511676453016E-01 -8.9394704628639E-01 1.5802085300942E+00 -7.9776613450617E-02 -9.0536663075544E+00 + 131 1.3000000000000E+00 3.1625628744110E-01 -8.7815045086801E-01 1.5789612414529E+00 -1.6936316000394E-01 -8.8628984284406E+00 + 132 1.3100000000000E+00 3.0755369909055E-01 -8.6237077568464E-01 1.5768276990792E+00 -2.5702014124578E-01 -8.6677980463722E+00 + 133 1.3200000000000E+00 2.9900878628686E-01 -8.4661678608478E-01 1.5738274107364E+00 -3.4270558371076E-01 -8.4686367313098E+00 + 134 1.3300000000000E+00 2.9062124916715E-01 -8.3089705028592E-01 1.5699802901989E+00 -4.2638028136257E-01 -8.2656969360440E+00 + 135 1.3400000000000E+00 2.8239070318848E-01 -8.1521993545469E-01 1.5653066291555E+00 -5.0800785589430E-01 -8.0592566979542E+00 + 136 1.3500000000000E+00 2.7431668115677E-01 -7.9959360406806E-01 1.5598270693172E+00 -5.8755465191348E-01 -7.8495880230315E+00 + 137 1.3600000000000E+00 2.6639863529074E-01 -7.8402601054848E-01 1.5535625752552E+00 -6.6498979984012E-01 -7.6369737946392E+00 + 138 1.3700000000000E+00 2.5863593931817E-01 -7.6852489817640E-01 1.5465344060915E+00 -7.4028520552395E-01 -7.4216832808524E+00 + 139 1.3800000000000E+00 2.5102789060154E-01 -7.5309779628099E-01 1.5387640886161E+00 -8.1341546454504E-01 -7.2039922216271E+00 + 140 1.3900000000000E+00 2.4357371229050E-01 -7.3775201769940E-01 1.5302733896451E+00 -8.8435795889309E-01 -6.9841737079840E+00 + 141 1.4000000000000E+00 2.3627255549833E-01 -7.2249465651495E-01 1.5210842888158E+00 -9.5309273022518E-01 -6.7624926436418E+00 + 142 1.4100000000000E+00 2.2912350149968E-01 -7.0733258606074E-01 1.5112189519964E+00 -1.0196025029387E+00 -6.5392187748928E+00 + 143 1.4200000000000E+00 2.2212556394691E-01 -6.9227245719243E-01 1.5006997043783E+00 -1.0838726769096E+00 -6.3146161476731E+00 + 144 1.4300000000000E+00 2.1527769110243E-01 -6.7732069682738E-01 1.4895490040600E+00 -1.1458912560944E+00 -6.0889426277615E+00 + 145 1.4400000000000E+00 2.0857876808426E-01 -6.6248350674522E-01 1.4777894162423E+00 -1.2056488256982E+00 -5.8624577960781E+00 + 146 1.4500000000000E+00 2.0202761912235E-01 -6.4776686264577E-01 1.4654435873009E+00 -1.2631385519135E+00 -5.6354147625563E+00 + 147 1.4600000000000E+00 1.9562300982300E-01 -6.3317651346561E-01 1.4525342194549E+00 -1.3183560860036E+00 -5.4080611939798E+00 + 148 1.4700000000000E+00 1.8936364943888E-01 -6.1871798094260E-01 1.4390840460230E+00 -1.3712995684193E+00 -5.1806451545129E+00 + 149 1.4800000000000E+00 1.8324819314215E-01 -6.0439655942980E-01 1.4251158065945E+00 -1.4219695777781E+00 -4.9534056397449E+00 + 150 1.4900000000000E+00 1.7727524429823E-01 -5.9021731595271E-01 1.4106522231694E+00 -1.4703690548724E+00 -4.7265780535847E+00 + 151 1.5000000000000E+00 1.7144335673779E-01 -5.7618509050313E-01 1.3957159765599E+00 -1.5165032895026E+00 -4.5003954738717E+00 + 152 1.5100000000000E+00 1.6575103702466E-01 -5.6230449656774E-01 1.3803296831556E+00 -1.5603798656429E+00 -4.2750830686398E+00 + 153 1.5200000000000E+00 1.6019674671724E-01 -5.4857992188581E-01 1.3645158723518E+00 -1.6020085829936E+00 -4.0508601522995E+00 + 154 1.5300000000000E+00 1.5477890462131E-01 -5.3501552942908E-01 1.3482969646523E+00 -1.6414014243779E+00 -3.8279437317714E+00 + 155 1.5400000000000E+00 1.4949588903185E-01 -5.2161525859917E-01 1.3316952499524E+00 -1.6785725079989E+00 -3.6065422312265E+00 + 156 1.5500000000000E+00 1.4434603996188E-01 -5.0838282663932E-01 1.3147328667053E+00 -1.7135379947372E+00 -3.3868582455562E+00 + 157 1.5600000000000E+00 1.3932766135615E-01 -4.9532173024962E-01 1.2974317816707E+00 -1.7463160622392E+00 -3.1690908438398E+00 + 158 1.5700000000000E+00 1.3443902328762E-01 -4.8243524740454E-01 1.2798137699874E+00 -1.7769268344439E+00 -2.9534301002464E+00 + 159 1.5800000000000E+00 1.2967836413483E-01 -4.6972643936462E-01 1.2619003962018E+00 -1.8053923012996E+00 -2.7400602322619E+00 + 160 1.5900000000000E+00 1.2504389273822E-01 -4.5719815287497E-01 1.2437129958022E+00 -1.8317362741375E+00 -2.5291606641850E+00 + 161 1.6000000000000E+00 1.2053379053347E-01 -4.4485302254602E-01 1.2252726573224E+00 -1.8559843222063E+00 -2.3209031805689E+00 + 162 1.6100000000000E+00 1.1614621366030E-01 -4.3269347340955E-01 1.2066002051333E+00 -1.8781636917281E+00 -2.1154516393961E+00 + 163 1.6200000000000E+00 1.1187929504468E-01 -4.2072172364317E-01 1.1877161830693E+00 -1.8983032382666E+00 -1.9129648439998E+00 + 164 1.6300000000000E+00 1.0773114645315E-01 -4.0893978745490E-01 1.1686408385513E+00 -1.9164333791725E+00 -1.7135950230295E+00 + 165 1.6400000000000E+00 1.0369986051739E-01 -3.9734947812468E-01 1.1493941073515E+00 -1.9325860075445E+00 -1.5174855937012E+00 + 166 1.6500000000000E+00 9.9783512727693E-02 -3.8595241119286E-01 1.1299955992759E+00 -1.9467944177431E+00 -1.3247739148143E+00 + 167 1.6600000000000E+00 9.5980163393853E-02 -3.7475000778913E-01 1.1104645843960E+00 -1.9590932503015E+00 -1.1355913650084E+00 + 168 1.6700000000000E+00 9.2287859572027E-02 -3.6374349809608E-01 1.0908199799463E+00 -1.9695184200519E+00 -9.5006110350307E-01 + 169 1.6800000000000E+00 8.8704636956375E-02 -3.5293392493987E-01 1.0710803379786E+00 -1.9781070323778E+00 -7.6829855044162E-01 + 170 1.6900000000000E+00 8.5228521734165E-02 -3.4232214750048E-01 1.0512638338379E+00 -1.9848973176281E+00 -5.9041374362981E-01 + 171 1.7000000000000E+00 8.1857532403220E-02 -3.3190884513384E-01 1.0313882551623E+00 -1.9899285751245E+00 -4.1650912627035E-01 + 172 1.7100000000000E+00 7.8589681550589E-02 -3.2169452130135E-01 1.0114709916086E+00 -1.9932410813144E+00 -2.4667854087827E-01 + 173 1.7200000000000E+00 7.5422977591439E-02 -3.1167950759703E-01 9.9152902551215E-01 -1.9948760221004E+00 -8.1010574128590E-02 + 174 1.7300000000000E+00 7.2355426467216E-02 -3.0186396786518E-01 9.7157892299543E-01 -1.9948754402146E+00 8.0413336219593E-02 + 175 1.7400000000000E+00 6.9385033302185E-02 -2.9224790240445E-01 9.5163682582611E-01 -1.9932821464075E+00 2.3752021007458E-01 + 176 1.7500000000000E+00 6.6509804017551E-02 -2.8283115224812E-01 9.3171844414450E-01 -1.9901396501941E+00 3.9024311019480E-01 + 177 1.7600000000000E+00 6.3727746902412E-02 -2.7361340351444E-01 9.1183904972685E-01 -1.9854921010081E+00 5.3852108581115E-01 + 178 1.7700000000000E+00 6.1036874140891E-02 -2.6459419182126E-01 8.9201346995624E-01 -1.9793842196507E+00 6.8230198375055E-01 + 179 1.7800000000000E+00 5.8435203294826E-02 -2.5577290675696E-01 8.7225608247849E-01 -1.9718612082262E+00 8.2153920065807E-01 + 180 1.7900000000000E+00 5.5920758741501E-02 -2.4714879640142E-01 8.5258081075587E-01 -1.9629687185842E+00 9.5619137756025E-01 + 181 1.8000000000000E+00 5.3491573065949E-02 -2.3872097188814E-01 8.3300111970085E-01 -1.9527527643004E+00 1.0862288868981E+00 + 182 1.8100000000000E+00 5.1145688407437E-02 -2.3048841200836E-01 8.1353001278551E-01 -1.9412596192681E+00 1.2116235468230E+00 + 183 1.8200000000000E+00 4.8881157759756E-02 -2.2244996783547E-01 7.9418002940926E-01 -1.9285358493842E+00 1.3323507581198E+00 + 184 1.8300000000000E+00 4.6696046225181E-02 -2.1460436738102E-01 7.7496324212259E-01 -1.9146281933004E+00 1.4484016069627E+00 + 185 1.8400000000000E+00 4.4588432221699E-02 -2.0695022027038E-01 7.5589125590189E-01 -1.8995834260721E+00 1.5597708154162E+00 + 186 1.8500000000000E+00 4.2556408643479E-02 -1.9948602241731E-01 7.3697520776022E-01 -1.8834484074497E+00 1.6664502961615E+00 + 187 1.8600000000000E+00 4.0598083974621E-02 -1.9221016070966E-01 7.1822576560090E-01 -1.8662700375382E+00 1.7684446579602E+00 + 188 1.8700000000000E+00 3.8711583355897E-02 -1.8512091770152E-01 6.9965312892465E-01 -1.8480950867808E+00 1.8657680212233E+00 + 189 1.8800000000000E+00 3.6895049604747E-02 -1.7821647628587E-01 6.8126703027991E-01 -1.8289702035551E+00 1.9584334101200E+00 + 190 1.8900000000000E+00 3.5146644188525E-02 -1.7149492436197E-01 6.6307673631274E-01 -1.8089418767955E+00 2.0464613774133E+00 + 191 1.9000000000000E+00 3.3464548151192E-02 -1.6495425948253E-01 6.4509105005639E-01 -1.7880563454688E+00 2.1298788979036E+00 + 192 1.9100000000000E+00 3.1846962993640E-02 -1.5859239347738E-01 6.2731831353310E-01 -1.7663595635695E+00 2.2087170555042E+00 + 193 1.9200000000000E+00 3.0292111507914E-02 -1.5240715704846E-01 6.0976641085351E-01 -1.7438971482904E+00 2.2830121929708E+00 + 194 1.9300000000000E+00 2.8798238565660E-02 -1.4639630433116E-01 5.9244277187506E-01 -1.7207143257823E+00 2.3528057146223E+00 + 195 1.9400000000000E+00 2.7363611861144E-02 -1.4055751741655E-01 5.7535437633399E-01 -1.6968558878225E+00 2.4181432123083E+00 + 196 1.9500000000000E+00 2.5986522609259E-02 -1.3488841083007E-01 5.5850775839970E-01 -1.6723661479860E+00 2.4790748932676E+00 + 197 1.9600000000000E+00 2.4665286198991E-02 -1.2938653596269E-01 5.4190901169121E-01 -1.6472888939771E+00 2.5356555236391E+00 + 198 1.9700000000000E+00 2.3398242802821E-02 -1.2404938544920E-01 5.2556379476475E-01 -1.6216673458709E+00 2.5879437882615E+00 + 199 1.9800000000000E+00 2.2183757942631E-02 -1.1887439748990E-01 5.0947733696665E-01 -1.5955441181130E+00 2.6360021933676E+00 + 200 1.9900000000000E+00 2.1020223012692E-02 -1.1385896011180E-01 4.9365444469078E-01 -1.5689611807963E+00 2.6798970716035E+00 + 201 2.0000000000000E+00 1.9906055760358E-02 -1.0900041536524E-01 4.7809950800846E-01 -1.5419598221119E+00 2.7196984305048E+00 + 202 2.0100000000000E+00 1.8839700725129E-02 -1.0429606345245E-01 4.6281650766518E-01 -1.5145806131593E+00 2.7554796227605E+00 + 203 2.0200000000000E+00 1.7819629636791E-02 -9.9743166784438E-02 4.4780902241846E-01 -1.4868633757853E+00 2.7873170728304E+00 + 204 2.0300000000000E+00 1.6844341773353E-02 -9.5338953962790E-02 4.3308023667673E-01 -1.4588471529821E+00 2.8152902148469E+00 + 205 2.0400000000000E+00 1.5912364279554E-02 -9.1080623683866E-02 4.1863294843850E-01 -1.4305701782349E+00 2.8394814254095E+00 + 206 2.0500000000000E+00 1.5022252446731E-02 -8.6965348561842E-02 4.0446957753356E-01 -1.4020698479371E+00 2.8599756882697E+00 + 207 2.0600000000000E+00 1.4172589954875E-02 -8.2990278868151E-02 3.9059217411667E-01 -1.3733826967457E+00 2.8768603438530E+00 + 208 2.0700000000000E+00 1.3361989077717E-02 -7.9152546184770E-02 3.7700242739954E-01 -1.3445443746888E+00 2.8902249706888E+00 + 209 2.0800000000000E+00 1.2589090851725E-02 -7.5449266969028E-02 3.6370167461050E-01 -1.3155896252296E+00 2.9001612826716E+00 + 210 2.0900000000000E+00 1.1852565209902E-02 -7.1877546027777E-02 3.5069091015947E-01 -1.2865522647810E+00 2.9067629355327E+00 + 211 2.1000000000000E+00 1.1151111081309E-02 -6.8434479898925E-02 3.3797079500573E-01 -1.2574651646849E+00 2.9101252037201E+00 + 212 2.1100000000000E+00 1.0483456457232E-02 -6.5117160138399E-02 3.2554166618393E-01 -1.2283602362454E+00 2.9103448362263E+00 + 213 2.1200000000000E+00 9.8483584249774E-03 -6.1922676511149E-02 3.1340354647579E-01 -1.1992684163227E+00 2.9075199857132E+00 + 214 2.1300000000000E+00 9.2446031702210E-03 -5.8848120084760E-02 3.0155615422188E-01 -1.1702196536358E+00 2.9017500485710E+00 + 215 2.1400000000000E+00 8.6710059489323E-03 -5.5890586224235E-02 2.8999891326588E-01 -1.1412428981242E+00 2.8931353148545E+00 + 216 2.1500000000000E+00 8.1264110298397E-03 -5.3047177486877E-02 2.7873096297776E-01 -1.1123660930342E+00 2.8817768744654E+00 + 217 2.1600000000000E+00 7.6096916084515E-03 -5.0315006416576E-02 2.6775116836126E-01 -1.0836161670318E+00 2.8677765267102E+00 + 218 2.1700000000000E+00 7.1197496936417E-03 -4.7691198236638E-02 2.5705813023339E-01 -1.0550190278274E+00 2.8512365997552E+00 + 219 2.1800000000000E+00 6.6555159678170E-03 -4.5172893440502E-02 2.4665019545743E-01 -1.0265995583273E+00 2.8322596933625E+00 + 220 2.1900000000000E+00 6.2159496216885E-03 -4.2757250280019E-02 2.3652546719919E-01 -9.9838161468831E-01 2.8109485603194E+00 + 221 2.2000000000000E+00 5.8000381646738E-03 -4.0441447151059E-02 2.2668181520193E-01 -9.7038802519725E-01 2.7874059947800E+00 + 222 2.2100000000000E+00 5.4067972119572E-03 -3.8222684876344E-02 2.1711688606480E-01 -9.4264059058075E-01 2.7617346832142E+00 + 223 2.2200000000000E+00 5.0352702492347E-03 -3.6098188885532E-02 2.0782811350969E-01 -9.1516008598389E-01 2.7340370250974E+00 + 224 2.2300000000000E+00 4.6845283761723E-03 -3.4065211292781E-02 1.9881272862072E-01 -8.8796626466533E-01 2.7044149719760E+00 + 225 2.2400000000000E+00 4.3536700295986E-03 -3.2121032872090E-02 1.9006777003791E-01 -8.6107786310159E-01 2.6729699200657E+00 + 226 2.2500000000000E+00 4.0418206874539E-03 -3.0262964931009E-02 1.8159009409547E-01 -8.3451260707390E-01 2.6398025947742E+00 + 227 2.2600000000000E+00 3.7481325545072E-03 -2.8488351083284E-02 1.7337638489284E-01 -8.0828721896150E-01 2.6050129146658E+00 + 228 2.2700000000000E+00 3.4717842308493E-03 -2.6794568921173E-02 1.6542316428713E-01 -7.8241742668359E-01 2.5686998293871E+00 + 229 2.2800000000000E+00 3.2119803641614E-03 -2.5179031588304E-02 1.5772680178585E-01 -7.5691797394983E-01 2.5309612243674E+00 + 230 2.2900000000000E+00 2.9679512867472E-03 -2.3639189254148E-02 1.5028352433441E-01 -7.3180263136371E-01 2.4918938233324E+00 + 231 2.3000000000000E+00 2.7389526383080E-03 -2.2172530491189E-02 1.4308942598782E-01 -7.0708420847835E-01 2.4515930792301E+00 + 232 2.3100000000000E+00 2.5242649754274E-03 -2.0776583555984E-02 1.3614047745572E-01 -6.8277456725020E-01 2.4101530443789E+00 + 233 2.3200000000000E+00 2.3231933687214E-03 -1.9448917575476E-02 1.2943253550612E-01 -6.5888463651110E-01 2.3676662780044E+00 + 234 2.3300000000000E+00 2.1350669885921E-03 -1.8187143640007E-02 1.2296135222047E-01 -6.3542442732833E-01 2.3242237618682E+00 + 235 2.3400000000000E+00 1.9592386805112E-03 -1.6988915804565E-02 1.1672258409159E-01 -6.1240304917153E-01 2.2799148164707E+00 + 236 2.3500000000000E+00 1.7950845307437E-03 -1.5851931999866E-02 1.1071180095470E-01 -5.8982872698591E-01 2.2348270129303E+00 + 237 2.3600000000000E+00 1.6420034234052E-03 -1.4773934855003E-02 1.0492449474384E-01 -5.6770881910741E-01 2.1890460885211E+00 + 238 2.3700000000000E+00 1.4994165897265E-03 -1.3752712433434E-02 9.9356088065226E-02 -5.4604983596989E-01 2.1426558710378E+00 + 239 2.3800000000000E+00 1.3667671503830E-03 -1.2786098884187E-02 9.4001942579449E-02 -5.2485745956639E-01 2.0957382178721E+00 + 240 2.3900000000000E+00 1.2435196517301E-03 -1.1871975010221E-02 8.8857367186402E-02 -5.0413656339814E-01 2.0483729576790E+00 + 241 2.4000000000000E+00 1.1291595967604E-03 -1.1008268755958E-02 8.3917626007640E-02 -4.8389123306828E-01 2.0006378299697E+00 + 242 2.4100000000000E+00 1.0231929715781E-03 -1.0192955616015E-02 7.9177946160504E-02 -4.6412478749078E-01 1.9526084218751E+00 + 243 2.4200000000000E+00 9.2514576817581E-04 -9.4240589672737E-03 7.4633525315895E-02 -4.4483980066188E-01 1.9043581268415E+00 + 244 2.4300000000000E+00 8.3456350426317E-04 -8.6996503264653E-03 7.0279539037285E-02 -4.2603812378471E-01 1.8559581053637E+00 + 245 2.4400000000000E+00 7.5101074088066E-04 -8.0178495354843E-03 6.6111147896500E-02 -4.0772090775039E-01 1.8074772486374E+00 + 246 2.4500000000000E+00 6.7407059851474E-04 -7.3768248766636E-03 6.2123504362797E-02 -3.8988862606300E-01 1.7589821388302E+00 + 247 2.4600000000000E+00 6.0334427240186E-04 -6.7747931203178E-03 5.8311759460634E-02 -3.7254109806876E-01 1.7105370211959E+00 + 248 2.4700000000000E+00 5.3845054768284E-04 -6.2100195068755E-03 5.4671069193920E-02 -3.5567751244125E-01 1.6622037827564E+00 + 249 2.4800000000000E+00 4.7902531505410E-04 -5.6808176659450E-03 5.1196600734770E-02 -3.3929645084629E-01 1.6140419343717E+00 + 250 2.4900000000000E+00 4.2472108753699E-04 -5.1855494746767E-03 4.7883538374360E-02 -3.2339591178496E-01 1.5661085960805E+00 + 251 2.5000000000000E+00 3.7520651895314E-04 -4.7226248578139E-03 4.4727089234787E-02 -3.0797333456292E-01 1.5184584861135E+00 + 252 2.5100000000000E+00 3.3016592468049E-04 -4.2905015318261E-03 4.1722488740976E-02 -2.9302562333965E-01 1.4711439134446E+00 + 253 2.5200000000000E+00 2.8929880524288E-04 -3.8876846955234E-03 3.8865005851497E-02 -2.7854917123812E-01 1.4242147768838E+00 + 254 2.5300000000000E+00 2.5231937324581E-04 -3.5127266695696E-03 3.6149948048501E-02 -2.6453988443953E-01 1.3777185685088E+00 + 255 2.5400000000000E+00 2.1895608416211E-04 -3.1642264873008E-03 3.3572666086873E-02 -2.5099320619910E-01 1.3317003814595E+00 + 256 2.5500000000000E+00 1.8895117144916E-04 -2.8408294392521E-03 3.1128558503699E-02 -2.3790414080385E-01 1.2862029181630E+00 + 257 2.5600000000000E+00 1.6206018643583E-04 -2.5412265737847E-03 2.8813075888731E-02 -2.2526727741572E-01 1.2412665028959E+00 + 258 2.5700000000000E+00 1.3805154341336E-04 -2.2641541561957E-03 2.6621724916839E-02 -2.1307681377456E-01 1.1969291008124E+00 + 259 2.5800000000000E+00 1.1670607033894E-04 -2.0083930886933E-03 2.4550072144668E-02 -2.0132657967502E-01 1.1532263394476E+00 + 260 2.5900000000000E+00 9.7816565517456E-05 -1.7727682935673E-03 2.2593747573651E-02 -1.9001006021816E-01 1.1101915331483E+00 + 261 2.6000000000000E+00 8.1187360629182E-05 -1.5561480618892E-03 2.0748447981729E-02 -1.7912041882503E-01 1.0678557087812E+00 + 262 2.6100000000000E+00 6.6633890437644E-05 -1.3574433700496E-03 1.9009940026202E-02 -1.6865051995857E-01 1.0262476363267E+00 + 263 2.6200000000000E+00 5.3982269473916E-05 -1.1756071663840E-03 1.7374063121027E-02 -1.5859295152849E-01 9.8539386274447E-01 + 264 2.6300000000000E+00 4.3068876002626E-05 -1.0096336301499E-03 1.5836732091834E-02 -1.4894004693902E-01 9.4531874806289E-01 + 265 2.6400000000000E+00 3.3739943527935E-05 -8.5855740505562E-04 1.4393939612209E-02 -1.3968390676892E-01 9.0604450383849E-01 + 266 2.6500000000000E+00 2.5851160071999E-05 -7.2145280947983E-04 1.3041758425257E-02 -1.3081642005655E-01 8.6759123378856E-01 + 267 2.6600000000000E+00 1.9267275472602E-05 -5.9743302556248E-04 1.1776343354273E-02 -1.2232928516264E-01 8.2997697703508E-01 + 268 2.6700000000000E+00 1.3861716879640E-05 -4.8564926921110E-04 1.0593933107046E-02 -1.1421403019078E-01 7.9321775351712E-01 + 269 2.6800000000000E+00 9.5162126340516E-06 -3.8528994306319E-04 9.4908518782935E-03 -1.0646203294501E-01 7.5732761151340E-01 + 270 2.6900000000000E+00 6.1204247064436E-06 -2.9557977444797E-04 8.4635107548268E-03 -9.9064540399804E-02 7.2231867692369E-01 + 271 2.7000000000000E+00 3.5715898106727E-06 -2.1577894022943E-04 7.5084089286095E-03 -9.2012687670573E-02 6.8820120419921E-01 + 272 2.7100000000000E+00 1.7741693319294E-06 -1.4518218047052E-04 6.6221347226483E-03 -8.5297516468698E-02 6.5498362859397E-01 + 273 2.7200000000000E+00 6.3950817107885E-07 -8.3117902770427E-05 5.8013664349292E-03 -7.8909993024394E-02 6.2267262007281E-01 + 274 2.7300000000000E+00 8.5502571664075E-08 -2.8947279005480E-05 5.0428730059204E-03 -7.2841025466037E-02 5.9127313856731E-01 + 275 2.7400000000000E+00 3.6277025349434E-08 1.7936663694881E-05 4.3435145149897E-03 -6.7081480638155E-02 5.6078849026009E-01 + 276 2.7500000000000E+00 4.2187028044418E-07 5.8109956133464E-05 3.7002425115215E-03 -6.1622200353654E-02 5.3122038483365E-01 + 277 2.7600000000000E+00 1.1779304947142E-06 9.2118602748695E-05 3.1101001863818E-03 -5.6454017070388E-02 5.0256899345871E-01 + 278 2.7700000000000E+00 2.2454195617136E-06 1.2047949821446E-04 2.5702223894963E-03 -5.1567768981605E-02 4.7483300765741E-01 + 279 2.7800000000000E+00 3.5703265870939E-06 1.4368134353045E-04 2.0778354995239E-03 -4.6954314516627E-02 4.4800969875770E-01 + 280 2.7900000000000E+00 5.1033905291551E-06 1.6218556004410E-04 1.6302571514691E-03 -4.2604546243098E-02 4.2209497770143E-01 + 281 2.8000000000000E+00 6.7998319588576E-06 1.7642720008051E-04 1.2248958282871E-03 -3.8509404170294E-02 3.9708345519803E-01 + 282 2.8100000000000E+00 8.6190938988892E-06 1.8681585286050E-04 8.5925032245936E-04 -3.4659888450865E-02 3.7296850205086E-01 + 283 2.8200000000000E+00 1.0524591704802E-05 1.9373654434673E-04 5.3090907357598E-04 -3.1047071476410E-02 3.4974230965327E-01 + 284 2.8300000000000E+00 1.2483471895081E-05 1.9755062994663E-04 2.3754938797210E-04 -2.7662109370121E-02 3.2739595045434E-01 + 285 2.8400000000000E+00 1.4466379879290E-05 1.9859667878442E-04 -2.3063453520238E-05 -2.4496252874168E-02 3.0591943817479E-01 + 286 2.8500000000000E+00 1.6447236476898E-05 1.9719134854331E-04 -2.5307719369041E-04 -2.1540857636756E-02 2.8530178779958E-01 + 287 2.8600000000000E+00 1.8403023130710E-05 1.9363024984240E-04 -4.5455369697839E-04 -1.8787393901863E-02 2.6553107520436E-01 + 288 2.8700000000000E+00 2.0313575716565E-05 1.8818879909490E-04 -6.2947014135322E-04 -1.6227455602923E-02 2.4659449635825E-01 + 289 2.8800000000000E+00 2.2161386807565E-05 1.8112305909434E-04 -7.7972029828242E-04 -1.3852768868892E-02 2.2847842598500E-01 + 290 2.8900000000000E+00 2.3931416291906E-05 1.7267056629172E-04 -9.0711589472648E-04 -1.1655199945754E-02 2.1116847549794E-01 + 291 2.9000000000000E+00 2.5610910184600E-05 1.6305114413361E-04 -1.0133880515431E-03 -9.6267625432406E-03 1.9464955020976E-01 + 292 2.9100000000000E+00 2.7189227503243E-05 1.5246770163579E-04 -1.1001887925010E-03 -7.7596246133254E-03 1.7890590570881E-01 + 293 2.9200000000000E+00 2.8657675054923E-05 1.4110701651014E-04 -1.1690926182031E-03 -6.0461145689171E-03 1.6392120333558E-01 + 294 2.9300000000000E+00 3.0009349968012E-05 1.2914050232301E-04 -1.2215981395921E-03 -4.4787269535898E-03 1.4967856468580E-01 + 295 2.9400000000000E+00 3.1238989822376E-05 1.1672495894157E-04 -1.2591297652293E-03 -3.0501275701933E-03 1.3616062504795E-01 + 296 2.9500000000000E+00 3.2342830189171E-05 1.0400330596831E-04 -1.2830394374447E-03 -1.7531580820802E-03 1.2334958572471E-01 + 297 2.9600000000000E+00 3.3318469425351E-05 9.1105298501214E-05 -1.2946084116937E-03 -5.8084009586571E-04 1.1122726513408E-01 + 298 2.9700000000000E+00 3.4164740531041E-05 7.8148224962602E-05 -1.2950490743383E-03 4.7362125993468E-04 9.9775148676628E-02 + 299 2.9800000000000E+00 3.4881589895869E-05 6.5237586563375E-05 -1.2855067937209E-03 1.4168342484898E-03 8.8974437299584E-02 + 300 2.9900000000000E+00 3.5469962747265E-05 5.2467758083370E-05 -1.2670617995948E-03 2.2552179176488E-03 7.8806094718609E-02 + 301 3.0000000000000E+00 3.5931695110032E-05 3.9922629801437E-05 -1.2407310865144E-03 2.9949999576789E-03 6.9250893262846E-02 + 302 3.0100000000000E+00 3.6269412092784E-05 2.7676230193912E-05 -1.2074703360410E-03 3.6422150109003E-03 6.0289458246075E-02 + 303 3.0200000000000E+00 3.6486432301835E-05 1.5793329450011E-05 -1.1681758540675E-03 4.2027034169560E-03 5.1902310875251E-02 + 304 3.0300000000000E+00 3.6586678195794E-05 4.3300234425653E-06 -1.1236865181519E-03 4.6821103802887E-03 4.4069909646391E-02 + 305 3.0400000000000E+00 3.6574592180600E-05 -6.6657017127098E-06 -1.0747857314900E-03 5.0858855433598E-03 3.6772690213416E-02 + 306 3.0500000000000E+00 3.6455058253489E-05 -1.7153424718918E-05 -1.0222033789380E-03 5.4192829513493E-03 2.9991103703235E-02 + 307 3.0600000000000E+00 3.6233328997685E-05 -2.7099763681288E-05 -9.6661778162067E-04 5.6873613917301E-03 2.3705653445458E-02 + 308 3.0700000000000E+00 3.5914957734801E-05 -3.6477870216403E-05 -9.0865764634774E-04 5.8949850933274E-03 1.7896930095752E-02 + 309 3.0800000000000E+00 3.5505735636732E-05 -4.5266943041208E-05 -8.4890400615620E-04 6.0468247685266E-03 1.2545645155931E-02 + 310 3.0900000000000E+00 3.5011633608268E-05 -5.3451760856797E-05 -7.8789214907659E-04 6.1473589825358E-03 7.6326628826892E-03 + 311 3.1000000000000E+00 3.4438748739404E-05 -6.1022234522766E-05 -7.2611353120434E-04 6.2008758337343E-03 3.1390305680064E-03 + 312 3.1100000000000E+00 3.3793255147858E-05 -6.7972978177858E-05 -6.6401767203950E-04 6.2114749288156E-03 -9.5399278691643E-04 + 313 3.1200000000000E+00 3.3081359006916E-05 -7.4302899315636E-05 -6.0201402803016E-04 6.1830696361837E-03 -4.6649094513372E-03 + 314 3.1300000000000E+00 3.2309257589171E-05 -8.0014807375629E-05 -5.4047384290522E-04 6.1193896019401E-03 -8.0119575459724E-03 + 315 3.1400000000000E+00 3.1483102122347E-05 -8.5115040799295E-05 -4.7973197100538E-04 6.0239835115098E-03 -1.1013087228243E-02 + 316 3.1500000000000E+00 3.0608964292982E-05 -8.9613112101640E-05 -4.2008867234881E-04 5.9002220818214E-03 -1.3685938468503E-02 + 317 3.1600000000000E+00 2.9692806202411E-05 -9.3521370799033E-05 -3.6181137627437E-04 5.7513012676608E-03 -1.6047820411128E-02 + 318 3.1700000000000E+00 2.8740453611805E-05 -9.6854683767022E-05 -3.0513641232697E-04 5.5802456667059E-03 -1.8115692297375E-02 + 319 3.1800000000000E+00 2.7757572293747E-05 -9.9630132761968E-05 -2.5027070595750E-04 5.3899121073151E-03 -1.9906145951309E-02 + 320 3.1900000000000E+00 2.6749647326022E-05 -1.0186672870167E-04 -1.9739343759678E-04 5.1829934040342E-03 -2.1435389771503E-02 + 321 3.2000000000000E+00 2.5721965161179E-05 -1.0358514235145E-04 -1.4665766340034E-04 4.9620222657085E-03 -2.2719234208360E-02 + 322 3.2100000000000E+00 2.4679598305286E-05 -1.0480745102355E-04 -9.8191896112571E-05 4.7293753412249E-03 -2.3773078715294E-02 + 323 3.2200000000000E+00 2.3627392457666E-05 -1.0555690087037E-04 -5.2101645031464E-05 4.4872773891599E-03 -2.4611900131958E-02 + 324 3.2300000000000E+00 2.2569955942239E-05 -1.0585768438226E-04 -8.4709134506476E-06 4.2378055555951E-03 -2.5250242483069E-02 + 325 3.2400000000000E+00 2.1511651301722E-05 -1.0573473262587E-04 3.2636346818451E-05 3.9828937480883E-03 -2.5702208149184E-02 + 326 3.2500000000000E+00 2.0456588882665E-05 -1.0521352182729E-04 7.1174825497628E-05 3.7243370900183E-03 -2.5981450370144E-02 + 327 3.2600000000000E+00 1.9408622302430E-05 -1.0431989381129E-04 1.0711648831291E-04 3.4637964448858E-03 -2.6101167042104E-02 + 328 3.2700000000000E+00 1.8371345624078E-05 -1.0307988988654E-04 1.4044925752788E-04 3.2028029945510E-03 -2.6074095777077E-02 + 329 3.2800000000000E+00 1.7348092149909E-05 -1.0151959768082E-04 1.7117573791116E-04 2.9427628627578E-03 -2.5912510175048E-02 + 330 3.2900000000000E+00 1.6341934658617E-05 -9.9665010495679E-05 1.9931198971738E-04 2.6849617677366E-03 -2.5628217283444E-02 + 331 3.3000000000000E+00 1.5355687015651E-05 -9.7541898692548E-05 2.2488634765998E-04 2.4305696970745E-03 -2.5232556183942E-02 + 332 3.3100000000000E+00 1.4391906982081E-05 -9.5175692655038E-05 2.4793828734877E-04 2.1806455883222E-03 -2.4736397683587E-02 + 333 3.3200000000000E+00 1.3452900169136E-05 -9.2591376859439E-05 2.6851733785582E-04 1.9361420105196E-03 -2.4150145051734E-02 + 334 3.3300000000000E+00 1.2540724965637E-05 -8.9813394572095E-05 2.8668204172363E-04 1.6979098300725E-03 -2.3483735751164E-02 + 335 3.3400000000000E+00 1.1657198401427E-05 -8.6865562734587E-05 3.0249896084719E-04 1.4667028577907E-03 -2.2746644125902E-02 + 336 3.3500000000000E+00 1.0803902777679E-05 -8.3770996529812E-05 3.1604172935448E-04 1.2431824610786E-03 -2.1947885004094E-02 + 337 3.3600000000000E+00 9.9821930411895E-06 -8.0552043225412E-05 3.2739015174828E-04 1.0279221393991E-03 -2.1096018160164E-02 + 338 3.3700000000000E+00 9.1932047390248E-06 -7.7230224764027E-05 3.3662934721232E-04 8.2141204701065E-04 -2.0199153607271E-02 + 339 3.3800000000000E+00 8.4378625424945E-06 -7.3826188736391E-05 3.4384893824622E-04 6.2406346288529E-04 -1.9264957662120E-02 + 340 3.3900000000000E+00 7.7168891842009E-06 -7.0359667187500E-05 3.4914228427496E-04 4.3621319236747E-04 -1.8300659724440E-02 + 341 3.4000000000000E+00 7.0308148066210E-06 -6.6849442932416E-05 3.5260575836555E-04 2.5812790152707E-04 -1.7313059740177E-02 + 342 3.4100000000000E+00 6.3799865753804E-06 -6.3313322818904E-05 3.5433806742659E-04 9.0008369799932E-05 -1.6308536293448E-02 + 343 3.4200000000000E+00 5.7645785625453E-06 -5.9768117652469E-05 3.5443961403759E-04 -6.8006337367219E-05 -1.5293055287299E-02 + 344 3.4300000000000E+00 5.1846017645965E-06 -5.6229628216133E-05 3.5301189999910E-04 -2.1583478931153E-04 -1.4272179165616E-02 + 345 3.4400000000000E+00 4.6399142645263E-06 -5.2712637135162E-05 3.5015696981352E-04 -3.5344920192004E-04 -1.3251076635358E-02 + 346 3.4500000000000E+00 4.1302314163461E-06 -4.9230906024555E-05 3.4597689389866E-04 -4.8087155251978E-04 -1.2234532834980E-02 + 347 3.4600000000000E+00 3.6551360627037E-06 -4.5797177696931E-05 3.4057328984195E-04 -5.9816979511587E-04 -1.1226959918590E-02 + 348 3.4700000000000E+00 3.2140886796265E-06 -4.2423182886471E-05 3.3404688121297E-04 -7.0545418648795E-04 -1.0232407994811E-02 + 349 3.4800000000000E+00 2.8064374574709E-06 -3.9119651283989E-05 3.2649709236349E-04 -8.0287372047381E-04 -9.2545763953662E-03 + 350 3.4900000000000E+00 2.4314282298169E-06 -3.5896326371121E-05 3.1802167847022E-04 -8.9061267891499E-04 -8.2968252201810E-03 + 351 3.5000000000000E+00 2.0882142550042E-06 -3.2761983853537E-05 3.0871638937554E-04 -9.6888729704282E-04 -7.3621871290437E-03 + 352 3.5100000000000E+00 1.7758657815251E-06 -2.9724453229555E-05 2.9867466625305E-04 -1.0379425497453E-03 -6.4533793326832E-03 + 353 3.5200000000000E+00 1.4933793950879E-06 -2.6790642284224E-05 2.8798736977079E-04 -1.0980490571367E-03 -5.5728157551936E-03 + 354 3.5300000000000E+00 1.2396870993934E-06 -2.3966564111014E-05 2.7674253859806E-04 -1.1495001134021E-03 -4.7226193165966E-03 + 355 3.5400000000000E+00 1.0136651195235E-06 -2.1257366425190E-05 2.6502517701737E-04 -1.1926088384297E-03 -3.9046343079986E-03 + 356 3.5500000000000E+00 8.1414240155744E-07 -1.8667362854290E-05 2.5291707037967E-04 -1.2277054535747E-03 -3.1204388245504E-03 + 357 3.5600000000000E+00 6.3990878705150E-07 -1.6200065927574E-05 2.4049662720288E-04 -1.2551346822772E-03 -2.3713572212468E-03 + 358 3.5700000000000E+00 4.8972285750771E-07 -1.3858221549474E-05 2.2783874662647E-04 -1.2752532743558E-03 -1.6584725641039E-03 + 359 3.5800000000000E+00 3.6231941675248E-07 -1.1643844621824E-05 2.1501470999630E-04 -1.2884276560473E-03 -9.8263903871297E-04 + 360 3.5900000000000E+00 2.5641662679707E-07 -9.5582557130895E-06 2.0209209536587E-04 -1.2950317019535E-03 -3.4449429897546E-04 + 361 3.6000000000000E+00 1.7072275501140E-07 -7.6021183707497E-06 1.8913471358277E-04 -1.2954446322751E-03 2.5552829386671E-04 + 362 3.6100000000000E+00 1.0394256630918E-07 -5.7754770960597E-06 1.7620256492512E-04 -1.2900490292225E-03 8.1718753906151E-04 + 363 3.6200000000000E+00 5.4783310724169E-08 -4.0777955083795E-06 1.6335181477899E-04 -1.2792289769333E-03 1.3404224277034E-03 + 364 3.6300000000000E+00 2.1960352080808E-08 -2.5079948215321E-06 1.5063478756649E-04 -1.2633683172275E-03 1.8253403264792E-03 + 365 3.6400000000000E+00 4.2023895534089E-09 -1.0644921359085E-06 1.3809997724699E-04 -1.2428490254511E-03 2.2722053734769E-03 + 366 3.6500000000000E+00 2.5631609307991E-10 2.5476130945905E-07 1.2579207377032E-04 -1.2180496988691E-03 2.6814270695748E-03 + 367 3.6600000000000E+00 8.8916813853202E-09 1.4522423411147E-06 1.1375200381526E-04 -1.1893441598451E-03 3.0535491190256E-03 + 368 3.6700000000000E+00 2.8904789010502E-08 2.5308184434400E-06 1.0201698516200E-04 -1.1571001681118E-03 3.3892385099176E-03 + 369 3.6800000000000E+00 5.9122416925402E-08 3.4937110116974E-06 9.0620593244500E-05 -1.1216782416179E-03 3.6892748692143E-03 + 370 3.6900000000000E+00 9.8405175524189E-08 4.3444593076585E-06 7.9592839039702E-05 -1.0834305822284E-03 3.9545400976806E-03 + 371 3.7000000000000E+00 1.4565051133074E-07 5.0868852311454E-06 6.8960257214645E-05 -1.0427001033442E-03 4.1860082996715E-03 + 372 3.7100000000000E+00 1.9979535798840E-07 5.7250590700389E-06 5.8746003352836E-05 -9.9981955732876E-04 4.3847360285289E-03 + 373 3.7200000000000E+00 2.5981845707033E-07 6.2632661805194E-06 4.8969959701528E-05 -9.5511075796615E-04 4.5518528403902E-03 + 374 3.7300000000000E+00 3.2474234217628E-07 6.7059748777910E-06 3.9648847809889E-05 -9.0888389683623E-04 4.6885521944755E-03 + 375 3.7400000000000E+00 3.9363501728936E-07 7.0578053455123E-06 3.0796348099148E-05 -8.6143694785292E-04 4.7960826715096E-03 + 376 3.7500000000000E+00 4.6561132137204E-07 7.3234999164219E-06 2.2423224345776E-05 -8.1305515893291E-04 4.8757395584570E-03 + 377 3.7600000000000E+00 5.3983400890339E-07 7.5078944921479E-06 1.4537453402755E-05 -7.6401062530743E-04 4.9288567655902E-03 + 378 3.7700000000000E+00 6.1551454703242E-07 7.6158913761937E-06 7.1443583375807E-06 -7.1456194230353E-04 4.9567991142179E-03 + 379 3.7800000000000E+00 6.9191364954612E-07 7.6524333967064E-06 2.4674495837278E-07 -6.6495393332164E-04 4.9609549750694E-03 + 380 3.7900000000000E+00 7.6834155883738E-07 7.6224794264274E-06 -6.1549594190125E-06 -6.1541744957571E-04 4.9427292722243E-03 + 381 3.8000000000000E+00 8.4415808921467E-07 7.5309813164374E-06 -1.2062565623301E-05 -5.6616923806584E-04 4.9035368533139E-03 + 382 3.8100000000000E+00 9.1877244755464E-07 7.3828621876354E-06 -1.7479981001981E-05 -5.1741187401798E-04 4.8447962155333E-03 + 383 3.8200000000000E+00 9.9164284360620E-07 7.1829962214989E-06 -2.2413067914182E-05 -4.6933375406357E-04 4.7679236076567E-03 + 384 3.8300000000000E+00 1.0622759044515E-06 6.9361897639940E-06 -2.6869501788312E-05 -4.2210914704350E-04 4.6743274770885E-03 + 385 3.8400000000000E+00 1.1302259091503E-06 6.6471639499302E-06 -3.0858630679109E-05 -3.7589829785536E-04 4.5654032935586E-03 + 386 3.8500000000000E+00 1.1950938538540E-06 6.3205386396330E-06 -3.4391335483942E-05 -3.3084758205292E-04 4.4425287135830E-03 + 387 3.8600000000000E+00 1.2565263659354E-06 5.9608177996533E-06 -3.7479892376608E-05 -2.8708970637247E-04 4.3070591061424E-03 + 388 3.8700000000000E+00 1.3142144770419E-06 5.5723762266060E-06 -4.0137837266643E-05 -2.4474395265997E-04 4.1603234206456E-03 + 389 3.8800000000000E+00 1.3678922700380E-06 5.1594476054367E-06 -4.2379832846067E-05 -2.0391646144610E-04 4.0036203942139E-03 + 390 3.8900000000000E+00 1.4173354157919E-06 4.7261139160590E-06 -4.4221538961168E-05 -1.6470055116475E-04 3.8382150991971E-03 + 391 3.9000000000000E+00 1.4623596048628E-06 4.2762960674611E-06 -4.5679485814316E-05 -1.2717707149226E-04 3.6653358078875E-03 + 392 3.9100000000000E+00 1.5028188996469E-06 3.8137458407418E-06 -4.6770951506612E-05 -9.1414784728940E-05 3.4861711878901E-03 + 393 3.9200000000000E+00 1.5386040035973E-06 3.3420389854357E-06 -4.7513842895504E-05 -5.7470775479364E-05 3.3018677980723E-03 + 394 3.9300000000000E+00 1.5696404744032E-06 2.8645695212075E-06 -4.7926581151688E-05 -2.5390882330931E-05 3.1135278942400E-03 + 395 3.9400000000000E+00 1.5958868816428E-06 2.3845451468173E-06 -4.8027991484623E-05 4.7898490991753E-06 2.9222075242515E-03 + 396 3.9500000000000E+00 1.6173329240657E-06 1.9049837265278E-06 -4.7837197479213E-05 3.3046695517227E-05 2.7289149062589E-03 + 397 3.9600000000000E+00 1.6339975216385E-06 1.4287108244246E-06 -4.7373520487129E-05 5.9364771470138E-05 2.5346090837800E-03 + 398 3.9700000000000E+00 1.6459268785288E-06 9.5835819892088E-07 -4.6656383434441E-05 8.3738530727163E-05 2.3401988383400E-03 + 399 3.9800000000000E+00 1.6531925478650E-06 4.9636325464308E-07 -4.5705220259670E-05 1.0617126066614E-04 2.1465418601224E-03 + 400 3.9900000000000E+00 1.6558894839043E-06 4.4969361076968E-08 -4.4539389913538E-05 1.2667456708320E-04 1.9544441555533E-03 + 401 4.0000000000000E+00 1.6541341096897E-06 -3.9377298988681E-07 -4.3178095882239E-05 1.4526785600104E-04 1.7646596877288E-03 + 402 4.0100000000000E+00 1.6480623973590E-06 -8.1800424680566E-07 -4.1640310798466E-05 1.6197781235434E-04 1.5778902354646E-03 + 403 4.0200000000000E+00 1.6378279684055E-06 -1.2260531349435E-06 -3.9944706139865E-05 1.7683787763755E-04 1.3947854594003E-03 + 404 4.0300000000000E+00 1.6236002326766E-06 -1.6164333189202E-06 -3.8109587468431E-05 1.8988773112574E-04 1.2159431653420E-03 + 405 4.0400000000000E+00 1.6055625513792E-06 -1.9878394330479E-06 -3.6152834405636E-05 2.0117277186314E-04 1.0419097521663E-03 + 406 4.0500000000000E+00 1.5839104557174E-06 -2.3391425532275E-06 -3.4091846188536E-05 2.1074360894307E-04 8.7318083225364E-04 + 407 4.0600000000000E+00 1.5588499040051E-06 -2.6693851346492E-06 -3.1943491999228E-05 2.1865555665962E-04 7.1020201477841E-04 + 408 4.0700000000000E+00 1.5305955949641E-06 -2.9777754848399E-06 -2.9724066388209E-05 2.2496813898724E-04 5.5336983873075E-04 + 409 4.0800000000000E+00 1.4993693423084E-06 -3.2636818231014E-06 -2.7449249715647E-05 2.2974460498486E-04 4.0303284413707E-04 + 410 4.0900000000000E+00 1.4653985005629E-06 -3.5266259434996E-06 -2.5134073120147E-05 2.3305145320210E-04 2.5949277401821E-04 + 411 4.1000000000000E+00 1.4289144691056E-06 -3.7662765882459E-06 -2.2792888501517E-05 2.3495797182327E-04 1.2300588821323E-04 + 412 4.1100000000000E+00 1.3901512522087E-06 -3.9824425067273E-06 -2.0439342771542E-05 2.3553578968028E-04 -6.2156119710167E-06 + 413 4.1200000000000E+00 1.3493440963649E-06 -4.1750653031703E-06 -1.8086356656787E-05 2.3485844362044E-04 -1.2800206765300E-04 + 414 4.1300000000000E+00 1.3067282000253E-06 -4.3442120923715E-06 -1.5746107753537E-05 2.3300096143258E-04 -2.4222476162976E-04 + 415 4.1400000000000E+00 1.2625374913390E-06 -4.4900679814244E-06 -1.3430017560363E-05 2.3003945961584E-04 -3.4879423945827E-04 + 416 4.1500000000000E+00 1.2170034918259E-06 -4.6129284869767E-06 -1.1148742608835E-05 2.2605076083834E-04 -4.4765857350131E-04 + 417 4.1600000000000E+00 1.1703542459359E-06 -4.7131918322486E-06 -8.9121691906122E-06 2.2111202637528E-04 -5.3880156420320E-04 + 418 4.1700000000000E+00 1.1228133348875E-06 -4.7913512472090E-06 -6.7294117485373E-06 2.1530040862477E-04 -6.2224090272612E-04 + 419 4.1800000000000E+00 1.0745989658717E-06 -4.8479872594150E-06 -4.6088146386623E-06 2.0869272173084E-04 -6.9802629582907E-04 + 420 4.1900000000000E+00 1.0259231341932E-06 -4.8837599949632E-06 -2.5579570576647E-06 2.0136513001983E-04 -7.6623755929840E-04 + 421 4.2000000000000E+00 9.7699086982340E-07 -4.8994015940151E-06 -5.8366103316260E-07 1.9339285773597E-04 -8.2698270196929E-04 + 422 4.2100000000000E+00 9.2799955118179E-07 -4.8957086626616E-06 1.3079978006354E-06 1.8484991567867E-04 -8.8039598826562E-04 + 423 4.2200000000000E+00 8.7913829947593E-07 -4.8735348898027E-06 3.1116767954383E-06 1.7580884889190E-04 -9.2663600618606E-04 + 424 4.2300000000000E+00 8.3058744483609E-07 -4.8337837985830E-06 4.8227504459762E-06 1.6634050324920E-04 -9.6588373743573E-04 + 425 4.2400000000000E+00 7.8251806096681E-07 -4.7774016404085E-06 6.4372922921619E-06 1.5651381032989E-04 -9.9834063362583E-04 + 426 4.2500000000000E+00 7.3509157567347E-07 -4.7053705354274E-06 7.9520548234920E-06 1.4639559327106E-04 -1.0242267216099E-03 + 427 4.2600000000000E+00 6.8845944334458E-07 -4.6187017640718E-06 9.3644474514748E-06 1.3605038959968E-04 -1.0437787208082E-03 + 428 4.2700000000000E+00 6.4276288670591E-07 -4.5184293270113E-06 1.0672512877013E-05 1.2554029390067E-04 -1.0572481990734E-03 + 429 4.2800000000000E+00 5.9813270163598E-07 -4.4056037463279E-06 1.1874901967656E-05 1.1492481869256E-04 -1.0648997634762E-03 + 430 4.2900000000000E+00 5.5468912004527E-07 -4.2812860867763E-06 1.2970847243652E-05 1.0426077219202E-04 -1.0670092833782E-03 + 431 4.3000000000000E+00 5.1254173496350E-07 -4.1465423092073E-06 1.3960135395187E-05 9.3602155154274E-05 -1.0638621724449E-03 + 432 4.3100000000000E+00 4.7178947778861E-07 -4.0024378484821E-06 1.4843078685115E-05 8.3000073359602E-05 -1.0557517075900E-03 + 433 4.3200000000000E+00 4.3252064938299E-07 -3.8500325070865E-06 1.5620485648725E-05 7.2502667193139E-05 -1.0429774073028E-03 + 434 4.3300000000000E+00 3.9481300129894E-07 -3.6903756594110E-06 1.6293631221849E-05 6.2155057456222E-05 -1.0258434702430E-03 + 435 4.3400000000000E+00 3.5873386216791E-07 -3.5245017068377E-06 1.6864226197465E-05 5.1999305568283E-05 -1.0046572616504E-03 + 436 4.3500000000000E+00 3.2434030910331E-07 -3.3534259032699E-06 1.7334386639320E-05 4.2074389657850E-05 -9.7972787840493E-04 + 437 4.3600000000000E+00 2.9167937891838E-07 -3.1781404436103E-06 1.7706602918288E-05 3.2416194008928E-05 -9.5136476809750E-04 + 438 4.3700000000000E+00 2.6078831687439E-07 -2.9996108685242E-06 1.7983708745047E-05 2.3057512060537E-05 -9.1987641717950E-04 + 439 4.3800000000000E+00 2.3169485957193E-07 -2.8187728053051E-06 1.8168850444808E-05 1.4028062494144E-05 -8.8556911526777E-04 + 440 4.3900000000000E+00 2.0441754990780E-07 -2.6365289722758E-06 1.8265456194658E-05 5.3545169380848E-06 -8.4874577817900E-04 + 441 4.4000000000000E+00 1.7896607909149E-07 -2.4537465262218E-06 1.8277205839511E-05 -2.9394606702352E-06 -8.0970485291309E-04 + 442 4.4100000000000E+00 1.5534165428481E-07 -2.2712546974275E-06 1.8208001069277E-05 -1.0833164183511E-05 -7.6873929129090E-04 + 443 4.4200000000000E+00 1.3353738953138E-07 -2.0898427019966E-06 1.8061936006412E-05 -1.8308785480207E-05 -7.2613559089067E-04 + 444 4.4300000000000E+00 1.1353871343673E-07 -1.9102579805064E-06 1.7843268726321E-05 -2.5351345498364E-05 -6.8217291987577E-04 + 445 4.4400000000000E+00 9.5323795915831E-08 -1.7332046870775E-06 1.7556393236486E-05 -3.1948616754549E-05 -6.3712230456607E-04 + 446 4.4500000000000E+00 7.8863987263195E-08 -1.5593424663158E-06 1.7205812386293E-05 -3.8091038210721E-05 -5.9124589354074E-04 + 447 4.4600000000000E+00 6.4124266866819E-08 -1.3892855062796E-06 1.6796111763072E-05 -4.3771623251137E-05 -5.4479629677145E-04 + 448 4.4700000000000E+00 5.1063703954746E-08 -1.2236018247697E-06 1.6331934265429E-05 -4.8985860978255E-05 -4.9801598711698E-04 + 449 4.4800000000000E+00 3.9635919647540E-08 -1.0628128277506E-06 1.5817955996610E-05 -5.3731612445145E-05 -4.5113678082527E-04 + 450 4.4900000000000E+00 2.9789554556925E-08 -9.0739309353129E-07 1.5258863074065E-05 -5.8009001724699E-05 -4.0437938226811E-04 + 451 4.5000000000000E+00 2.1468739130227E-08 -7.5777037747217E-07 1.4659329448895E-05 -6.1820302507495E-05 -3.5795299314280E-04 + 452 4.5100000000000E+00 1.4613558083269E-08 -6.1432584652849E-07 1.4023996144933E-05 -6.5169821863607E-05 -3.1205499408188E-04 + 453 4.5200000000000E+00 9.1605163179659E-09 -4.7739450459904E-07 1.3357451418651E-05 -6.8063780338807E-05 -2.6687068346156E-04 + 454 4.5300000000000E+00 5.0429975458954E-09 -3.4726581338190E-07 1.2664212232071E-05 -7.0510190114523E-05 -2.2257308027445E-04 + 455 4.5400000000000E+00 2.1917137742454E-09 -2.2418449493323E-07 1.1948707050100E-05 -7.2518731860514E-05 -1.7932278852647E-04 + 456 4.5500000000000E+00 5.3515120225579E-10 -1.0835149680195E-07 1.1215259638152E-05 -7.4100629514435E-05 -1.3726791423013E-04 + 457 4.5600000000000E+00 2.2899938158366E-16 7.4886115989308E-11 1.0468074348354E-05 -7.5268525584863E-05 -9.6544041591059E-05 + 458 4.5700000000000E+00 5.1157524206084E-10 1.0097774876589E-07 9.7112225814047E-06 -7.6036356135129E-05 -5.7274260233920E-05 + 459 4.5800000000000E+00 1.9942248567383E-09 1.9428018135984E-07 8.9486303521853E-06 -7.6419225499146E-05 -1.9569240347976E-05 + 460 4.5900000000000E+00 4.3717208057623E-09 2.7994376323326E-07 8.1840673580973E-06 -7.6433283460352E-05 1.6472641528369E-05 + 461 4.6000000000000E+00 7.5676364201263E-09 3.5796694694396E-07 7.4211370823418E-06 -7.6095602764118E-05 5.0765134416708E-05 + 462 4.6100000000000E+00 1.1505708049209E-08 4.2838335015571E-07 6.6632681277896E-06 -7.5424058620275E-05 8.3233902660566E-05 + 463 4.6200000000000E+00 1.6110175081493E-08 4.9125997474955E-07 5.9137068712924E-06 -7.4437211424114E-05 1.1381627577180E-04 + 464 4.6300000000000E+00 2.1306107077168E-08 5.4669534538265E-07 5.1755111172161E-06 -7.3154190882291E-05 1.4246096260465E-04 + 465 4.6400000000000E+00 2.7019708814339E-08 5.9481759956612E-07 4.4515449847979E-06 -7.1594583965527E-05 1.6912773192761E-04 + 466 4.6500000000000E+00 3.3178604922428E-08 6.3578253556330E-07 3.7444749287811E-06 -6.9778326486717E-05 1.9378706246147E-04 + 467 4.6600000000000E+00 3.9712109655573E-08 6.6977160817762E-07 3.0567667054277E-06 -6.7725597035258E-05 2.1641976403641E-04 + 468 4.6700000000000E+00 4.6551471184676E-08 6.9698992063487E-07 2.3906835039337E-06 -6.5456716271787E-05 2.3701657502116E-04 + 469 4.6800000000000E+00 5.3630097397611E-08 7.1766419598716E-07 1.7482850258791E-06 -6.2992049906944E-05 2.5557773700022E-04 + 470 4.6900000000000E+00 6.0883764869187E-08 7.3204072677488E-07 1.1314274470408E-06 -6.0351915018597E-05 2.7211254782854E-04 + 471 4.7000000000000E+00 6.8250801383186E-08 7.4038335988279E-07 5.4176440044503E-07 -5.7556492689877E-05 2.8663890117690E-04 + 472 4.7100000000000E+00 7.5672252235760E-08 7.4297147431817E-07 -1.9251254859374E-08 -5.4625744157712E-05 2.9918280921620E-04 + 473 4.7200000000000E+00 8.3092027022649E-08 7.4009797661328E-07 -5.5036485677579E-07 -5.1579331596471E-05 3.0977791273319E-04 + 474 4.7300000000000E+00 9.0457022848343E-08 7.3206735024885E-07 -1.0505165533098E-06 -4.8436545044639E-05 3.1846498548614E-04 + 475 4.7400000000000E+00 9.7717231637446E-08 7.1919371790835E-07 -1.5188372409627E-06 -4.5216233170146E-05 3.2529142785224E-04 + 476 4.7500000000000E+00 1.0482582748457E-07 7.0179895416299E-07 -1.9546438320929E-06 -4.1936739408241E-05 3.3031075688699E-04 + 477 4.7600000000000E+00 1.1173923350954E-07 6.8021086446046E-07 -2.3574339032218E-06 -3.8615843893113E-05 3.3358209680546E-04 + 478 4.7700000000000E+00 1.1841717352625E-07 6.5476139429353E-07 -2.7268797842731E-06 -3.5270709426163E-05 3.3516966451120E-04 + 479 4.7800000000000E+00 1.2482270455013E-07 6.2578491683052E-07 -3.0628221439306E-06 -3.1917833223943E-05 3.3514226019674E-04 + 480 4.7900000000000E+00 1.3092223195801E-07 5.9361659334788E-07 -3.3652631234509E-06 -2.8573003978479E-05 3.3357276309073E-04 + 481 4.8000000000000E+00 1.3668551055275E-07 5.5859077841961E-07 -3.6343590303101E-06 -2.5251263021004E-05 3.3053762751548E-04 + 482 4.8100000000000E+00 1.4208562835386E-07 5.2103952552757E-07 -3.8704127127953E-06 -2.1966871345353E-05 3.2611639192858E-04 + 483 4.8200000000000E+00 1.4709897604681E-07 4.8129116759940E-07 -4.0738656251878E-06 -1.8733281395016E-05 3.2039119654577E-04 + 484 4.8300000000000E+00 1.5170520377590E-07 4.3966895386620E-07 -4.2452895724320E-06 -1.5563112890872E-05 3.1344630598345E-04 + 485 4.8400000000000E+00 1.5588716341378E-07 3.9648980230338E-07 -4.3853783258655E-06 -1.2468134297621E-05 3.0536765166812E-04 + 486 4.8500000000000E+00 1.5963083923770E-07 3.5206312602957E-07 -4.4949390471172E-06 -9.4592484849619E-06 2.9624238520671E-04 + 487 4.8600000000000E+00 1.6292526768042E-07 3.0668972438520E-07 -4.5748835087134E-06 -6.5464822438310E-06 2.8615844083032E-04 + 488 4.8700000000000E+00 1.6576244591779E-07 2.6066079814381E-07 -4.6262193716213E-06 -3.7389809694973E-06 2.7520412312946E-04 + 489 4.8800000000000E+00 1.6813723128167E-07 2.1425703349766E-07 -4.6500413558341E-06 -1.0450069375890E-06 2.6346770668020E-04 + 490 4.8900000000000E+00 1.7004723174724E-07 1.6774776121838E-07 -4.6475223455306E-06 1.5280587521760E-06 2.5103704959348E-04 + 491 4.9000000000000E+00 1.7149268891152E-07 1.2139023452206E-07 -4.6199046866681E-06 3.9737098925578E-06 2.3799923434086E-04 + 492 4.9100000000000E+00 1.7247635382994E-07 7.5428975130048E-08 -4.5684914669578E-06 6.2863057257823E-06 2.2444022229723E-04 + 493 4.9200000000000E+00 1.7300335634681E-07 3.0095198495443E-08 -4.4946378564538E-06 8.4610582356847E-06 2.1044452564435E-04 + 494 4.9300000000000E+00 1.7308107026511E-07 -1.4393652034629E-08 -4.3997427439426E-06 1.0494015967472E-05 1.9609490707063E-04 + 495 4.9400000000000E+00 1.7271897335531E-07 -5.7834304246042E-08 -4.2852404390245E-06 1.2382045129052E-05 1.8147209473173E-04 + 496 4.9500000000000E+00 1.7192850337753E-07 -1.0003797806107E-07 -4.1525925418980E-06 1.4122807959438E-05 1.6665451668356E-04 + 497 4.9600000000000E+00 1.7072291293379E-07 -1.4083060927735E-07 -4.0032801889176E-06 1.5714738470159E-05 1.5171806279222E-04 + 498 4.9700000000000E+00 1.6911712106499E-07 -1.8005300994077E-07 -3.8387964344521E-06 1.7157015939988E-05 1.3673586279133E-04 + 499 4.9800000000000E+00 1.6712756329205E-07 -2.1756095569995E-07 -3.6606388863879E-06 1.8449536276445E-05 1.2177808477370E-04 + 500 4.9900000000000E+00 1.6477204311371E-07 -2.5322518892139E-07 -3.4703027760553E-06 1.9592881561070E-05 1.0691176014969E-04 + 501 5.0000000000000E+00 1.6206958202970E-07 -2.8693136364639E-07 -3.2692742215656E-06 2.0588287834424E-05 9.2200624992179E-05 + 502 5.0100000000000E+00 1.5904027019841E-07 -3.1857992552503E-07 -3.0590238070674E-06 2.1437611369304E-05 7.7704981698271E-05 + 503 5.0200000000000E+00 1.5570512082262E-07 -3.4808592142746E-07 -2.8410006360944E-06 2.2143293895147E-05 6.3481585305332E-05 + 504 5.0300000000000E+00 1.5208592467143E-07 -3.7537875752923E-07 -2.6166266215574E-06 2.2708326547619E-05 4.9583546651532E-05 + 505 5.0400000000000E+00 1.4820510707008E-07 -4.0040190236728E-07 -2.3872911296530E-06 2.3136212906766E-05 3.6060255842211E-05 + 506 5.0500000000000E+00 1.4408559054915E-07 -4.2311253407164E-07 -2.1543461205187E-06 2.3430931706107E-05 2.2957329420544E-05 + 507 5.0600000000000E+00 1.3975065903486E-07 -4.4348114376265E-07 -1.9191015549611E-06 2.3596898736770E-05 1.0316562866375E-05 + 508 5.0700000000000E+00 1.3522382590740E-07 -4.6149109488143E-07 -1.6828211700271E-06 2.3638928382395E-05 -1.8241184517063E-06 + 509 5.0800000000000E+00 1.3052870932308E-07 -4.7713814157169E-07 -1.4467187583796E-06 2.3562195509694E-05 -1.3430658477840E-05 + 510 5.0900000000000E+00 1.2568891025068E-07 -4.9042991160895E-07 -1.2119547298912E-06 2.3372196964641E-05 -2.4472807987984E-05 + 511 5.1000000000000E+00 1.2072789530947E-07 -5.0138535620232E-07 -9.7963303675111E-07 2.3074713079155E-05 -3.4923770963793E-05 + 512 5.1100000000000E+00 1.1566888815403E-07 -5.1003417395441E-07 -7.5079859467515E-07 2.2675770080200E-05 -4.4760486322959E-05 + 513 5.1200000000000E+00 1.1053476449897E-07 -5.1641620808566E-07 -5.2643499009253E-07 2.2181602754026E-05 -5.3963589399336E-05 + 514 5.1300000000000E+00 1.0534795242303E-07 -5.2058082056512E-07 -3.0746252941532E-07 2.1598620367368E-05 -6.2519932845525E-05 + 515 5.1400000000000E+00 1.0013034217504E-07 -5.2258625559693E-07 -9.4736762266833E-08 2.0933369356196E-05 -7.0418905755270E-05 + 516 5.1500000000000E+00 9.4903200292840E-08 -5.2249898509828E-07 1.1095271674995E-07 2.0192503426535E-05 -7.7653710465784E-05 + 517 5.1600000000000E+00 8.9687089074662E-08 -5.2039303950519E-07 3.0888315660940E-07 1.9382702829006E-05 -8.4211136786075E-05 + 518 5.1700000000000E+00 8.4501796161126E-08 -5.1634934303960E-07 4.9839910739860E-07 1.8510698878800E-05 -9.0086187656359E-05 + 519 5.1800000000000E+00 7.9366268853558E-08 -5.1045503941860E-07 6.7891267465125E-07 1.7583152077293E-05 -9.5288495542508E-05 + 520 5.1900000000000E+00 7.4298553540561E-08 -5.0280280922821E-07 8.4990312509839E-07 1.6607022144777E-05 -9.9807269760031E-05 + 521 5.2000000000000E+00 6.9315745489854E-08 -4.9349020663139E-07 1.0109167972506E-06 1.5589047639492E-05 -1.0365624229057E-04 + 522 5.2100000000000E+00 6.4433943433438E-08 -4.8261899366981E-07 1.1615647837340E-06 1.4536101750107E-05 -1.0668021014405E-04 + 523 5.2200000000000E+00 5.9668209130859E-08 -4.7029447223966E-07 1.3015278698610E-06 1.3453892152803E-05 -1.0925285511019E-04 + 524 5.2300000000000E+00 5.5032536745816E-08 -4.5662484721742E-07 1.4305487981907E-06 1.2348315495650E-05 -1.1149910165614E-04 + 525 5.2400000000000E+00 5.0539827013660E-08 -4.4172059378903E-07 1.5484427978174E-06 1.1226767975738E-05 -1.1430732472086E-04 + 526 5.2500000000000E+00 4.6201866436911E-08 -4.2569382994574E-07 1.6550546441255E-06 1.0093297680912E-05 -1.1586649184300E-04 + 527 5.2600000000000E+00 4.2029314797304E-08 -4.0865772500204E-07 1.7502968651695E-06 8.9534961118780E-06 -1.1501695118054E-04 + 528 5.2700000000000E+00 3.8031697744106E-08 -3.9072579154267E-07 1.8341284850172E-06 7.7992309611824E-06 -1.0900995683392E-04 + 529 5.2800000000000E+00 3.4217404082395E-08 -3.7201175252824E-07 1.9066325567192E-06 6.6602348689109E-06 -1.0248491835833E-04 + 530 5.2900000000000E+00 3.0593689796362E-08 -3.5262868512932E-07 1.9679536930143E-06 5.5640308220428E-06 -1.0089316733208E-04 + 531 5.3000000000000E+00 2.7166687139602E-08 -3.3268922850738E-07 2.0181219384375E-06 4.5726069097233E-06 -1.1021805442650E-04 + 532 5.3100000000000E+00 2.3941417953709E-08 -3.1230257078419E-07 2.0574365285453E-06 3.6121038959968E-06 -1.2634874981982E-04 + 533 5.3200000000000E+00 2.0921812201779E-08 -2.9157487935963E-07 2.0863171113048E-06 2.5291037122300E-06 -1.3758527917053E-04 + 534 5.3300000000000E+00 1.8110731191971E-08 -2.7061008710179E-07 2.1058388218173E-06 1.1788244423796E-06 -1.3497853009327E-04 + 535 5.3400000000000E+00 1.5509994442313E-08 -2.4951248494997E-07 2.1158373087327E-06 -3.8431072736680E-07 -1.1306336162260E-04 + 536 5.3500000000000E+00 1.3120410472121E-08 -2.2838988177477E-07 2.1128716451737E-06 -1.6754946240811E-06 -7.3307074876541E-05 + 537 5.3600000000000E+00 1.0941874891472E-08 -2.0733511564415E-07 2.0950001869168E-06 -2.3705987896701E-06 -2.0350033591651E-05 + 538 5.3700000000000E+00 8.9734583313283E-09 -1.8641995869890E-07 2.0599070667153E-06 -2.2313144538584E-06 3.9644405221822E-05 + 539 5.3800000000000E+00 7.2126244210379E-09 -1.6579380067613E-07 2.0248756086060E-06 -1.7132140881949E-06 6.0272539240771E-05 + 540 5.3900000000000E+00 5.6564366918718E-09 -1.4553950935344E-07 1.9983783174265E-06 -1.2859211183696E-06 1.4941652145019E-05 + 541 5.4000000000000E+00 4.3015605973097E-09 -1.2592464027824E-07 1.9937667421163E-06 -1.2732367372749E-06 -1.3379355671290E-04 + 542 5.4100000000000E+00 3.1437463730403E-09 -1.0655775170044E-07 1.9856189003378E-06 -2.7013231159141E-06 -3.2667057733097E-04 + 543 5.4200000000000E+00 2.1783068178851E-09 -8.7318444614341E-08 1.9518788514054E-06 -6.1438858301921E-06 -5.1139268940989E-04 + 544 5.4300000000000E+00 1.3949513724961E-09 -6.7948180474695E-08 1.8697152868545E-06 -1.2329207577603E-05 -6.2811080105596E-04 + 545 5.4400000000000E+00 7.9315141160048E-10 -4.9319942641602E-08 1.7220815578159E-06 -1.9878033813438E-05 -6.3906672668722E-04 + 546 5.4500000000000E+00 3.6884136016365E-10 -3.2551861409292E-08 1.5013104900347E-06 -2.6893563608503E-05 -5.2608692268020E-04 + 547 5.4600000000000E+00 1.1663926729099E-10 -1.8755959564449E-08 1.2029117031998E-06 -3.1405961147770E-05 -2.7717709114935E-04 + 548 5.4700000000000E+00 7.3220254443294E-12 -8.5481751853887E-09 8.5244932903759E-07 -3.2312837703632E-05 6.5932038219893E-05 + 549 5.4800000000000E+00 -1.4506905674577E-11 -1.8327381617769E-09 5.0673807352928E-07 -2.9781867632440E-05 4.0663620619005E-04 + 550 5.4900000000000E+00 1.1065059939086E-12 1.6293767220058E-09 2.1690987515593E-07 -2.4172365237800E-05 6.5775490910960E-04 + 551 5.5000000000000E+00 7.1957896452494E-12 2.3518542870603E-09 2.9441340774737E-08 -1.6285413000202E-05 7.4067484079938E-04 + 552 5.5100000000000E+00 7.4293793985358E-12 1.5030020061227E-09 -7.2212124956044E-08 -8.0196718629374E-06 6.9033843815550E-04 + 553 5.5200000000000E+00 8.6533695138881E-13 1.1073230934656E-10 -1.0123463780415E-07 -9.7319558313507E-07 5.3589608624898E-04 + 554 5.5300000000000E+00 2.9094155402658E-13 -5.3409833506878E-10 -8.4400018129776E-08 2.8385266121138E-06 3.2828187073061E-04 + 555 5.5400000000000E+00 1.5483874123784E-13 -6.0859023376677E-10 -4.2244187823544E-08 4.0753078363853E-06 1.1388939286389E-04 + 556 5.5500000000000E+00 2.7783393297853E-15 -2.8916942923655E-10 3.1409753513902E-09 3.4327833373741E-06 -6.1834036281783E-05 + 557 5.5600000000000E+00 -3.2674499575917E-13 -3.7603529568553E-11 2.7811752151663E-08 2.0804163866073E-06 -1.5028577091524E-04 + 558 5.5700000000000E+00 -5.5459193516679E-13 3.2451173920012E-11 2.8363711654801E-08 6.8548792024475E-07 -1.5264319251038E-04 + 559 5.5800000000000E+00 -3.3881611106834E-13 3.2628912663700E-11 1.4969941699027E-08 -4.7451193984815E-07 -1.0263777543924E-04 + 560 5.5900000000000E+00 0.0000000000000E+00 3.3767728001276E-12 -1.5146449349685E-10 -1.0794043582871E-06 -3.7823763989778E-05 + 561 5.6000000000000E+00 0.0000000000000E+00 9.4717537816936E-12 -4.4143663816171E-09 -1.0080109000333E-06 4.2437295910045E-06 + 562 5.6100000000000E+00 0.0000000000000E+00 6.9662963351447E-12 -4.1210448793789E-09 -5.4052628710934E-07 2.9369782110673E-05 + 563 5.6200000000000E+00 0.0000000000000E+00 6.4376046665684E-13 -8.4454519955145E-10 4.3906453208343E-08 3.5769618267005E-05 + 564 5.6300000000000E+00 0.0000000000000E+00 -2.1551929639570E-12 4.4574152860536E-11 2.5561755488592E-07 2.9637142361316E-05 + 565 5.6400000000000E+00 0.0000000000000E+00 -2.4855988871580E-12 3.0269239343047E-10 2.4329370313615E-07 1.4933667124808E-05 + 566 5.6500000000000E+00 0.0000000000000E+00 -1.0001719040109E-12 1.9056769714665E-10 9.5252139955905E-08 -1.5924071087034E-06 + 567 5.6600000000000E+00 0.0000000000000E+00 1.4821343005824E-13 8.1242027002945E-11 -1.8517813829540E-08 -1.0717822194258E-05 + 568 5.6700000000000E+00 0.0000000000000E+00 2.7770226048885E-13 8.5577920031169E-11 -4.1863621084831E-08 -1.0419544859972E-05 + 569 5.6800000000000E+00 0.0000000000000E+00 1.8921645101118E-13 4.5526829078417E-11 -3.0421544755365E-08 -5.1597280225100E-06 + 570 5.6900000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -3.7215453959010E-12 -3.3183164470669E-09 1.0926862840118E-06 + 571 5.7000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -2.1005719960218E-11 7.1960930428364E-10 2.5512843889968E-06 + 572 5.7100000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -1.9594589014840E-11 2.1945084948266E-09 2.1582928443099E-06 + 573 5.7200000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -4.9817466165161E-12 1.0578117466502E-09 5.8187815913417E-07 + 574 5.7300000000000E+00 0.0000000000000E+00 0.0000000000000E+00 1.7465650850184E-12 7.5411678426017E-10 -2.1826975260581E-07 + 575 5.7400000000000E+00 0.0000000000000E+00 0.0000000000000E+00 2.5139549233218E-12 7.0412692791175E-10 -3.6224914214192E-07 + 576 5.7500000000000E+00 0.0000000000000E+00 0.0000000000000E+00 1.4190691964767E-12 3.1139892215040E-10 -2.2484137455386E-07 + 577 5.7600000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -4.1845701242275E-14 -8.4479338359746E-11 -2.0837694360313E-08 + 578 5.7700000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -1.3088478506061E-13 -1.9364319184594E-10 7.8288905340933E-09 + 579 5.7800000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -1.1480437022639E-13 -1.5562081533134E-10 1.6871756921309E-08 + 580 5.7900000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -1.9141196533226E-14 -2.4564506180686E-11 7.1371701670775E-09 + 581 5.8000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 1.9250975743002E-11 7.0100500150980E-09 + 582 5.8100000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 2.4572052754407E-11 6.0357710457226E-09 + 583 5.8200000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 1.2523814562574E-11 2.3664629010087E-09 + 584 5.8300000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -6.8751033536732E-13 -9.3582002228989E-10 + 585 5.8400000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -1.7765994132252E-12 -1.7538817581140E-09 + 586 5.8500000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -1.4821184587610E-12 -1.3324356477270E-09 + 587 5.8600000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -2.0443503404030E-13 -1.6381191710057E-10 + 588 5.8700000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 5.0335789862651E-14 1.9424153136281E-10 + 589 5.8800000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 6.5265402948415E-14 2.3622022618044E-10 + 590 5.8900000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 3.4364634209576E-14 1.1985136279837E-10 + 591 5.9000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -7.8061296565361E-12 + 592 5.9100000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -2.0675473604723E-11 + 593 5.9200000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -1.7632119695098E-11 + 594 5.9300000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -3.2663318280309E-12 + 595 5.9400000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 8.3868060024559E-13 + 596 5.9500000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 1.1491600165116E-12 + 597 5.9600000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 6.6541701479568E-13 + 598 5.9700000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -8.1227092968016E-15 + 599 5.9800000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -2.9313981203294E-14 + 600 5.9900000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -2.8026838005393E-14 + 1 0.0000000000000E+00 8.6492087511576E-03 7.5898950798268E+01 1.8182964717041E+04 + 2 1.0000000000000E-02 8.6685331430122E-03 5.7548082370848E+01 1.3844112022512E+04 + 3 2.0000000000000E-02 8.7265246887720E-03 4.3586713328548E+01 1.0610597434208E+04 + 4 3.0000000000000E-02 8.8232384369704E-03 3.2839757225619E+01 8.1612268195679E+03 + 5 4.0000000000000E-02 8.9587658769047E-03 2.4550591844940E+01 6.2914344955091E+03 + 6 5.0000000000000E-02 9.1332345557351E-03 1.8181318747892E+01 4.8599856052453E+03 + 7 6.0000000000000E-02 9.3468075437353E-03 1.3318088324809E+01 3.7624359065834E+03 + 8 7.0000000000000E-02 9.5996827507556E-03 9.6360345233155E+00 2.9200893248911E+03 + 9 8.0000000000000E-02 9.8920920969573E-03 6.8783634318632E+00 2.2731936239226E+03 + 10 9.0000000000000E-02 1.0224300541455E-02 4.8415521791725E+00 1.7761919148744E+03 + 11 1.0000000000000E-01 1.0596604973079E-02 3.3641775581878E+00 1.3942558689869E+03 + 12 1.1000000000000E-01 1.1009332968024E-02 2.3182557500211E+00 1.1007057721649E+03 + 13 1.2000000000000E-01 1.1462841419657E-02 1.6024416906498E+00 8.7507203208413E+02 + 14 1.3000000000000E-01 1.1957515046225E-02 1.1366493180986E+00 7.0163026657095E+02 + 15 1.4000000000000E-01 1.2493764782630E-02 8.5777485969639E-01 5.6828980011358E+02 + 16 1.5000000000000E-01 1.3072026062808E-02 7.1628473524584E-01 4.6574760562645E+02 + 17 1.6000000000000E-01 1.3692756999557E-02 6.7348603737343E-01 3.8684253830092E+02 + 18 1.7000000000000E-01 1.4356436468958E-02 6.9933901406702E-01 3.2606125463045E+02 + 19 1.8000000000000E-01 1.5063562106716E-02 7.7070182241027E-01 2.7915936587647E+02 + 20 1.9000000000000E-01 1.5814648223932E-02 8.6992083583428E-01 2.4287037940507E+02 + 21 2.0000000000000E-01 1.6610223649912E-02 9.8369718922413E-01 2.1468170287545E+02 + 22 2.1000000000000E-01 1.7450829509682E-02 1.1021740368940E+00 1.9266204058085E+02 + 23 2.2000000000000E-01 1.8337016943899E-02 1.2182007197101E+00 1.7532831560770E+02 + 24 2.3000000000000E-01 1.9269344778762E-02 1.3267401671993E+00 1.6154308502927E+02 + 25 2.4000000000000E-01 2.0248377153498E-02 1.4243938149977E+00 1.5043550162417E+02 + 26 2.5000000000000E-01 2.1274681112826E-02 1.5090235409282E+00 1.4134042574400E+02 + 27 2.6000000000000E-01 2.2348824171650E-02 1.5794530552868E+00 1.3375147982320E+02 + 28 2.7000000000000E-01 2.3471371859025E-02 1.6352330425239E+00 1.2728477940860E+02 + 29 2.8000000000000E-01 2.4642885248216E-02 1.6764563128715E+00 1.2165083517203E+02 + 30 2.9000000000000E-01 2.5863918479405E-02 1.7036117651392E+00 1.1663273414796E+02 + 31 3.0000000000000E-01 2.7135016281310E-02 1.7174687334530E+00 1.1206918444468E+02 + 32 3.1000000000000E-01 2.8456711497715E-02 1.7189856176794E+00 1.0784135433519E+02 + 33 3.2000000000000E-01 2.9829522624566E-02 1.7092382559428E+00 1.0386268061360E+02 + 34 3.3000000000000E-01 3.1253951363016E-02 1.6893644320109E+00 1.0007099773270E+02 + 35 3.4000000000000E-01 3.2730480193438E-02 1.6605215144285E+00 9.6422475144848E+01 + 36 3.5000000000000E-01 3.4259569975168E-02 1.6238546966536E+00 9.2886959127906E+01 + 37 3.6000000000000E-01 3.5841657576397E-02 1.5804737229338E+00 8.9444403132058E+01 + 38 3.7000000000000E-01 3.7477153538350E-02 1.5314363547450E+00 8.6082140650899E+01 + 39 3.8000000000000E-01 3.9166439777625E-02 1.4777371531793E+00 8.2792809666863E+01 + 40 3.9000000000000E-01 4.0909867330300E-02 1.4203004222736E+00 7.9572780611711E+01 + 41 4.0000000000000E-01 4.2707754141165E-02 1.3599763805148E+00 7.6420973029725E+01 + 42 4.1000000000000E-01 4.4560382901260E-02 1.2975398090408E+00 7.3337971859465E+01 + 43 4.2000000000000E-01 4.6467998936689E-02 1.2336905723784E+00 7.0325374169284E+01 + 44 4.3000000000000E-01 4.8430808151525E-02 1.1690555272853E+00 6.7385312627638E+01 + 45 4.4000000000000E-01 5.0448975027512E-02 1.1041914327081E+00 6.4520113988549E+01 + 46 4.5000000000000E-01 5.2522620683159E-02 1.0395885532884E+00 6.1732060210401E+01 + 47 4.6000000000000E-01 5.4651820994746E-02 9.7567471361306E-01 5.9023227102674E+01 + 48 4.7000000000000E-01 5.6836604781750E-02 9.1281961318296E-01 5.6395381070225E+01 + 49 4.8000000000000E-01 5.9076952059157E-02 8.5133925500690E-01 5.3849918952442E+01 + 50 4.9000000000000E-01 6.1372792359156E-02 7.9150037554519E-01 5.1387839408900E+01 + 51 5.0000000000000E-01 6.3724003124753E-02 7.3352479185273E-01 4.9009736996539E+01 + 52 5.1000000000000E-01 6.6130408177894E-02 6.7759360437747E-01 4.6715812181533E+01 + 53 5.2000000000000E-01 6.8591776264764E-02 6.2385121192990E-01 4.4505892161115E+01 + 54 5.3000000000000E-01 7.1107819681032E-02 5.7240910966399E-01 4.2379458637858E+01 + 55 5.4000000000000E-01 7.3678192979908E-02 5.2334945217457E-01 4.0335679670512E+01 + 56 5.5000000000000E-01 7.6302491765990E-02 4.7672837258211E-01 3.8373443483562E+01 + 57 5.6000000000000E-01 7.8980251578006E-02 4.3257905521061E-01 3.6491392701015E+01 + 58 5.7000000000000E-01 8.1710946863656E-02 3.9091456455448E-01 3.4687957916735E+01 + 59 5.8000000000000E-01 8.4493990049887E-02 3.5173043699648E-01 3.2961389853995E+01 + 60 5.9000000000000E-01 8.7328730712023E-02 3.1500704444450E-01 3.1309789624407E+01 + 61 6.0000000000000E-01 9.0214454845264E-02 2.8071174091872E-01 2.9731136789464E+01 + 62 6.1000000000000E-01 9.3150384242152E-02 2.4880080431823E-01 2.8223315071130E+01 + 63 6.2000000000000E-01 9.6135675979635E-02 2.1922118627575E-01 2.6784135662581E+01 + 64 6.3000000000000E-01 9.9169422019389E-02 1.9191208328604E-01 2.5411358165286E+01 + 65 6.4000000000000E-01 1.0225064892509E-01 1.6680634226584E-01 2.4102709230998E+01 + 66 6.5000000000000E-01 1.0537831770022E-01 1.4383171344696E-01 2.2855899022410E+01 + 67 6.6000000000000E-01 1.0855132375004E-01 1.2291196308122E-01 2.1668635628383E+01 + 68 6.7000000000000E-01 1.1176849697108E-01 1.0396785789639E-01 2.0538637582135E+01 + 69 6.8000000000000E-01 1.1502860197160E-01 8.6918032624176E-02 1.9463644636048E+01 + 70 6.9000000000000E-01 1.1833033842607E-01 7.1679751256327E-02 1.8441426946850E+01 + 71 7.0000000000000E-01 1.2167234156654E-01 5.8169571995292E-02 1.7469792821346E+01 + 72 7.1000000000000E-01 1.2505318281373E-01 4.6303925171861E-02 1.6546595166693E+01 + 73 7.2000000000000E-01 1.2847137054994E-01 3.5999612715368E-02 1.5669736781484E+01 + 74 7.3000000000000E-01 1.3192535103596E-01 2.7174237094128E-02 1.4837174615052E+01 + 75 7.4000000000000E-01 1.3541350947350E-01 1.9746567001255E-02 1.4046923113154E+01 + 76 7.5000000000000E-01 1.3893417121438E-01 1.3636846449018E-02 1.3297056758700E+01 + 77 7.6000000000000E-01 1.4248560311708E-01 8.7670533567250E-03 1.2585711906897E+01 + 78 7.7000000000000E-01 1.4606601505105E-01 5.0611131745418E-03 1.1911088005111E+01 + 79 7.8000000000000E-01 1.4967356154832E-01 2.4450725792234E-03 1.1271448279079E+01 + 80 7.9000000000000E-01 1.5330634360156E-01 8.4723780763307E-04 1.0665119958934E+01 + 81 8.0000000000000E-01 1.5696241060725E-01 1.9828175920176E-04 1.0090494111331E+01 + 82 8.1000000000000E-01 1.6063976245176E-01 4.3132359808715E-04 9.5460251361205E+00 + 83 8.2000000000000E-01 1.6433635173780E-01 1.4819842182580E-03 9.0302299802279E+00 + 84 8.3000000000000E-01 1.6805008614782E-01 3.2884205983285E-03 8.5416871151734E+00 + 85 8.4000000000000E-01 1.7177883094043E-01 5.7913417659188E-03 8.0790353193568E+00 + 86 8.5000000000000E-01 1.7552041157535E-01 8.9340088117211E-03 7.6409723012677E+00 + 87 8.6000000000000E-01 1.7927261646155E-01 1.2662221139403E-02 7.2262531953980E+00 + 88 8.7000000000000E-01 1.8303319982268E-01 1.6924290907114E-02 6.8336889586412E+00 + 89 8.8000000000000E-01 1.8679988467342E-01 2.1671007407768E-02 6.4621446913872E+00 + 90 8.9000000000000E-01 1.9057036589964E-01 2.6855592946811E-02 6.1105379043249E+00 + 91 9.0000000000000E-01 1.9434231343452E-01 3.2433651605955E-02 5.7778367491090E+00 + 92 9.1000000000000E-01 1.9811337552261E-01 3.8363112127921E-02 5.4630582285084E+00 + 93 9.2000000000000E-01 2.0188118206302E-01 4.4604166019045E-02 5.1652663994001E+00 + 94 9.3000000000000E-01 2.0564334802239E-01 5.1119201842062E-02 4.8835705799775E+00 + 95 9.4000000000000E-01 2.0939747690813E-01 5.7872736559509E-02 4.6171235707807E+00 + 96 9.5000000000000E-01 2.1314116429165E-01 6.4831344687400E-02 4.3651198976060E+00 + 97 9.6000000000000E-01 2.1687200137139E-01 7.1963585928340E-02 4.1267940829897E+00 + 98 9.7000000000000E-01 2.2058757856462E-01 7.9239931871725E-02 3.9014189517697E+00 + 99 9.8000000000000E-01 2.2428548911738E-01 8.6632692275554E-02 3.6883039751864E+00 + 100 9.9000000000000E-01 2.2796333272100E-01 9.4115941378420E-02 3.4867936570778E+00 + 101 1.0000000000000E+00 2.3161871912433E-01 1.0166544463115E-01 3.2962659649382E+00 + 102 1.0100000000000E+00 2.3524927172995E-01 1.0925858618419E-01 3.1161308079278E+00 + 103 1.0200000000000E+00 2.3885263116330E-01 1.1687429741915E-01 2.9458285633342E+00 + 104 1.0300000000000E+00 2.4242645880322E-01 1.2449298676954E-01 2.7848286524845E+00 + 105 1.0400000000000E+00 2.4596844026285E-01 1.3209647103770E-01 2.6326281666718E+00 + 106 1.0500000000000E+00 2.4947628880991E-01 1.3966790837952E-01 2.4887505432976E+00 + 107 1.0600000000000E+00 2.5294774871555E-01 1.4719173309815E-01 2.3527442921161E+00 + 108 1.0700000000000E+00 2.5638059852141E-01 1.5465359235981E-01 2.2241817712071E+00 + 109 1.0800000000000E+00 2.5977265421485E-01 1.6204028492001E-01 2.1026580120808E+00 + 110 1.0900000000000E+00 2.6312177230268E-01 1.6933970192670E-01 1.9877895931406E+00 + 111 1.1000000000000E+00 2.6642585277430E-01 1.7654076984702E-01 1.8792135605717E+00 + 112 1.1100000000000E+00 2.6968284194564E-01 1.8363339554699E-01 1.7765863956070E+00 + 113 1.1200000000000E+00 2.7289073517586E-01 1.9060841353847E-01 1.6795830270181E+00 + 114 1.1300000000000E+00 2.7604757944942E-01 1.9745753539344E-01 1.5878958876029E+00 + 115 1.1400000000000E+00 2.7915147581686E-01 2.0417330131444E-01 1.5012340133797E+00 + 116 1.1500000000000E+00 2.8220058168814E-01 2.1074903383852E-01 1.4193221841530E+00 + 117 1.1600000000000E+00 2.8519311297343E-01 2.1717879364292E-01 1.3419001040841E+00 + 118 1.1700000000000E+00 2.8812734606658E-01 2.2345733741168E-01 1.2687216208781E+00 + 119 1.1800000000000E+00 2.9100161966782E-01 2.2958007771432E-01 1.1995539821900E+00 + 120 1.1900000000000E+00 2.9381433644242E-01 2.3554304483998E-01 1.1341771278493E+00 + 121 1.2000000000000E+00 2.9656396451341E-01 2.4134285052305E-01 1.0723830165083E+00 + 122 1.2100000000000E+00 2.9924903878685E-01 2.4697665348876E-01 1.0139749853329E+00 + 123 1.2200000000000E+00 3.0186816210922E-01 2.5244212673998E-01 9.5876714137103E-01 + 124 1.2300000000000E+00 3.0442000625707E-01 2.5773742649877E-01 9.0658378325825E-01 + 125 1.2400000000000E+00 3.0690331276010E-01 2.6286116270858E-01 8.5725885194928E-01 + 126 1.2500000000000E+00 3.0931689355936E-01 2.6781237099546E-01 8.1063540919539E-01 + 127 1.2600000000000E+00 3.1165963150326E-01 2.7259048597886E-01 7.6656514252476E-01 + 128 1.2700000000000E+00 3.1393048068453E-01 2.7719531581594E-01 7.2490789552332E-01 + 129 1.2800000000000E+00 3.1612846662214E-01 2.8162701785681E-01 6.8553122225633E-01 + 130 1.2900000000000E+00 3.1825268629280E-01 2.8588607528374E-01 6.4830996471684E-01 + 131 1.3000000000000E+00 3.2030230801726E-01 2.8997327460480E-01 6.1312585223548E-01 + 132 1.3100000000000E+00 3.2227657120708E-01 2.9388968387245E-01 5.7986712183515E-01 + 133 1.3200000000000E+00 3.2417478597828E-01 2.9763663150203E-01 5.4842815856452E-01 + 134 1.3300000000000E+00 3.2599633263849E-01 3.0121568557280E-01 5.1870915489450E-01 + 135 1.3400000000000E+00 3.2774066105485E-01 3.0462863350783E-01 4.9061578831091E-01 + 136 1.3500000000000E+00 3.2940728991004E-01 3.0787746204769E-01 4.6405891628342E-01 + 137 1.3600000000000E+00 3.3099580585438E-01 3.1096433745675E-01 4.3895428783485E-01 + 138 1.3700000000000E+00 3.3250586256185E-01 3.1389158593064E-01 4.1522227097430E-01 + 139 1.3800000000000E+00 3.3393717969833E-01 3.1666167420689E-01 3.9278759529188E-01 + 140 1.3900000000000E+00 3.3528954181041E-01 3.1927719041805E-01 3.7157910904115E-01 + 141 1.4000000000000E+00 3.3656279714299E-01 3.2174082526403E-01 3.5152955005700E-01 + 142 1.4100000000000E+00 3.3775685639415E-01 3.2405535361818E-01 3.3257532987198E-01 + 143 1.4200000000000E+00 3.3887169141562E-01 3.2622361671402E-01 3.1465633040322E-01 + 144 1.4300000000000E+00 3.3990733386692E-01 3.2824850508652E-01 2.9771571258554E-01 + 145 1.4400000000000E+00 3.4086387383122E-01 3.3013294245884E-01 2.8169973632637E-01 + 146 1.4500000000000E+00 3.4174145840085E-01 3.3187987077105E-01 2.6655759115582E-01 + 147 1.4600000000000E+00 3.4254029023979E-01 3.3349223654028E-01 2.5224123694274E-01 + 148 1.4700000000000E+00 3.4326062613045E-01 3.3497297872060E-01 2.3870525404797E-01 + 149 1.4800000000000E+00 3.4390277551163E-01 3.3632501819793E-01 2.2590670228983E-01 + 150 1.4900000000000E+00 3.4446709901401E-01 3.3755124901015E-01 2.1380498810759E-01 + 151 1.5000000000000E+00 3.4495400699931E-01 3.3865453133112E-01 2.0236173932613E-01 + 152 1.5100000000000E+00 3.4536395810866E-01 3.3963768620013E-01 1.9154068695073E-01 + 153 1.5200000000000E+00 3.4569745782517E-01 3.4050349192251E-01 1.8130755345361E-01 + 154 1.5300000000000E+00 3.4595505705540E-01 3.4125468201446E-01 1.7162994705420E-01 + 155 1.5400000000000E+00 3.4613735073382E-01 3.4189394452130E-01 1.6247726153933E-01 + 156 1.5500000000000E+00 3.4624497645360E-01 3.4242392250444E-01 1.5382058121764E-01 + 157 1.5600000000000E+00 3.4627861312692E-01 3.4284721547158E-01 1.4563259065107E-01 + 158 1.5700000000000E+00 3.4623897967711E-01 3.4316638151647E-01 1.3788748885345E-01 + 159 1.5800000000000E+00 3.4612683376461E-01 3.4338393993892E-01 1.3056090768738E-01 + 160 1.5900000000000E+00 3.4594297054804E-01 3.4350237413116E-01 1.2362983424536E-01 + 161 1.6000000000000E+00 3.4568822148133E-01 3.4352413453990E-01 1.1707253699184E-01 + 162 1.6100000000000E+00 3.4536345314716E-01 3.4345164154329E-01 1.1086849553548E-01 + 163 1.6200000000000E+00 3.4496956612661E-01 3.4328728811562E-01 1.0499833386165E-01 + 164 1.6300000000000E+00 3.4450749390443E-01 3.4303344218400E-01 9.9443756900674E-02 + 165 1.6400000000000E+00 3.4397820180889E-01 3.4269244861533E-01 9.4187490311701E-02 + 166 1.6500000000000E+00 3.4338268598468E-01 3.4226663079957E-01 8.9213223366238E-02 + 167 1.6600000000000E+00 3.4272197239719E-01 3.4175829182042E-01 8.4505554819492E-02 + 168 1.6700000000000E+00 3.4199711586584E-01 3.4116971522471E-01 8.0049941658134E-02 + 169 1.6800000000000E+00 3.4120919912423E-01 3.4050316541689E-01 7.5832650612780E-02 + 170 1.6900000000000E+00 3.4035933190408E-01 3.3976088771597E-01 7.1840712322422E-02 + 171 1.7000000000000E+00 3.3944865004038E-01 3.3894510811885E-01 6.8061878037022E-02 + 172 1.7100000000000E+00 3.3847831459434E-01 3.3805803281712E-01 6.4484578743844E-02 + 173 1.7200000000000E+00 3.3744951099112E-01 3.3710184751499E-01 6.1097886603064E-02 + 174 1.7300000000000E+00 3.3636344816882E-01 3.3607871659427E-01 5.7891478578897E-02 + 175 1.7400000000000E+00 3.3522135773554E-01 3.3499078216898E-01 5.4855602153993E-02 + 176 1.7500000000000E+00 3.3402449313096E-01 3.3384016306818E-01 5.1981043017084E-02 + 177 1.7600000000000E+00 3.3277412878922E-01 3.3262895378089E-01 4.9259094616739E-02 + 178 1.7700000000000E+00 3.3147155929974E-01 3.3135922339175E-01 4.6681529477529E-02 + 179 1.7800000000000E+00 3.3011809856286E-01 3.3003301453190E-01 4.4240572178815E-02 + 180 1.7900000000000E+00 3.2871507893744E-01 3.2865234236423E-01 4.1928873900508E-02 + 181 1.8000000000000E+00 3.2726385037730E-01 3.2721919361862E-01 3.9739488444602E-02 + 182 1.8100000000000E+00 3.2576577955429E-01 3.2573552568871E-01 3.7665849645754E-02 + 183 1.8200000000000E+00 3.2422224896540E-01 3.2420326579859E-01 3.5701750088761E-02 + 184 1.8300000000000E+00 3.2263465602195E-01 3.2262431024507E-01 3.3841321055241E-02 + 185 1.8400000000000E+00 3.2100441212181E-01 3.2100052371865E-01 3.2079013626260E-02 + 186 1.8500000000000E+00 3.1933294170812E-01 3.1933373870482E-01 3.0409580871907E-02 + 187 1.8600000000000E+00 3.1762168130647E-01 3.1762575496524E-01 2.8828061062920E-02 + 188 1.8700000000000E+00 3.1587207852599E-01 3.1587833909753E-01 2.7329761843389E-02 + 189 1.8800000000000E+00 3.1408559102910E-01 3.1409322417139E-01 2.5910245307306E-02 + 190 1.8900000000000E+00 3.1226368548404E-01 3.1227210943794E-01 2.4565313925234E-02 + 191 1.9000000000000E+00 3.1040783648594E-01 3.1041666010880E-01 2.3290997270698E-02 + 192 1.9100000000000E+00 3.0851952543018E-01 3.0852850720111E-01 2.2083539499048E-02 + 193 1.9200000000000E+00 3.0660023944030E-01 3.0660924744446E-01 2.0939387534454E-02 + 194 1.9300000000000E+00 3.0465147007379E-01 3.0466044324562E-01 1.9855179923461E-02 + 195 1.9400000000000E+00 3.0267470801257E-01 3.0268362270695E-01 1.8827736316099E-02 + 196 1.9500000000000E+00 3.0067143153747E-01 3.0068027969450E-01 1.7854047537942E-02 + 197 1.9600000000000E+00 2.9864309427517E-01 2.9865187395181E-01 1.6931266218772E-02 + 198 1.9700000000000E+00 2.9659112090076E-01 2.9659983125569E-01 1.6056697945629E-02 + 199 1.9800000000000E+00 2.9451690392460E-01 2.9452554361037E-01 1.5227792909917E-02 + 200 1.9900000000000E+00 2.9242180152949E-01 2.9243036947658E-01 1.4442138020170E-02 + 201 2.0000000000000E+00 2.9030713851166E-01 2.9031563403231E-01 1.3697449453738E-02 + 202 2.0100000000000E+00 2.8817420715610E-01 2.8818262946231E-01 1.2991565622273E-02 + 203 2.0200000000000E+00 2.8602426686199E-01 2.8603261527345E-01 1.2322440527402E-02 + 204 2.0300000000000E+00 2.8385854473914E-01 2.8386681863331E-01 1.1688137484384E-02 + 205 2.0400000000000E+00 2.8167823591561E-01 2.8168643472961E-01 1.1086823192846E-02 + 206 2.0500000000000E+00 2.7948450391913E-01 2.7949262714808E-01 1.0516762134925E-02 + 207 2.0600000000000E+00 2.7727848107219E-01 2.7728652826692E-01 9.9763112823504E-03 + 208 2.0700000000000E+00 2.7506126890062E-01 2.7506923966567E-01 9.4639150949990E-03 + 209 2.0800000000000E+00 2.7283393855527E-01 2.7284183254690E-01 8.9781007945424E-03 + 210 2.0900000000000E+00 2.7059753124470E-01 2.7060534816893E-01 8.5174738977439E-03 + 211 2.1000000000000E+00 2.6835305867751E-01 2.6836079828826E-01 8.0807139947922E-03 + 212 2.1100000000000E+00 2.6610150351290E-01 2.6610916561015E-01 7.6665707590124E-03 + 213 2.1200000000000E+00 2.6384381981822E-01 2.6385140424620E-01 7.2738601749955E-03 + 214 2.1300000000000E+00 2.6158093353228E-01 2.6158844017775E-01 6.9014609729602E-03 + 215 2.1400000000000E+00 2.5931374293343E-01 2.5932117172396E-01 6.5483112578863E-03 + 216 2.1500000000000E+00 2.5704311911137E-01 2.5705047001371E-01 6.2134053225235E-03 + 217 2.1600000000000E+00 2.5476990644190E-01 2.5477717946035E-01 5.8957906341206E-03 + 218 2.1700000000000E+00 2.5249492306362E-01 2.5250211823848E-01 5.5945649852098E-03 + 219 2.1800000000000E+00 2.5021896135599E-01 2.5022607876204E-01 5.3088737993699E-03 + 220 2.1900000000000E+00 2.4794278841800E-01 2.4794982816303E-01 5.0379075833817E-03 + 221 2.2000000000000E+00 2.4566714654678E-01 2.4567410877014E-01 4.7808995176799E-03 + 222 2.2100000000000E+00 2.4339275371562E-01 2.4339963858684E-01 4.5371231774870E-03 + 223 2.2200000000000E+00 2.4112030405089E-01 2.4112711176832E-01 4.3058903774138E-03 + 224 2.2300000000000E+00 2.3885046830728E-01 2.3885719909678E-01 4.0865491327388E-03 + 225 2.2400000000000E+00 2.3658389434101E-01 2.3659054845471E-01 3.8784817309127E-03 + 226 2.2500000000000E+00 2.3432120758061E-01 2.3432778529561E-01 3.6811029072740E-03 + 227 2.2600000000000E+00 2.3206301149474E-01 2.3206951311198E-01 3.4938581192347E-03 + 228 2.2700000000000E+00 2.2980988805693E-01 2.2981631389999E-01 3.3162219135516E-03 + 229 2.2800000000000E+00 2.2756239820675E-01 2.2756874862074E-01 3.1476963815483E-03 + 230 2.2900000000000E+00 2.2532108230721E-01 2.2532735765770E-01 2.9878096975173E-03 + 231 2.3000000000000E+00 2.2308646059812E-01 2.2309266127006E-01 2.8361147357403E-03 + 232 2.3100000000000E+00 2.2085903364511E-01 2.2086516004182E-01 2.6921877618321E-03 + 233 2.3200000000000E+00 2.1863928278419E-01 2.1864533532638E-01 2.5556271943395E-03 + 234 2.3300000000000E+00 2.1642767056156E-01 2.1643364968637E-01 2.4260524327900E-03 + 235 2.3400000000000E+00 2.1422464116854E-01 2.1423054732864E-01 2.3031027485747E-03 + 236 2.3500000000000E+00 2.1203062087146E-01 2.1203645453413E-01 2.1864362352136E-03 + 237 2.3600000000000E+00 2.0984601843631E-01 2.0985178008258E-01 2.0757288148054E-03 + 238 2.3700000000000E+00 2.0767122554805E-01 2.0767691567190E-01 1.9706732976080E-03 + 239 2.3800000000000E+00 2.0550661722452E-01 2.0551223633207E-01 1.8709784918695E-03 + 240 2.3900000000000E+00 2.0335255222473E-01 2.0335810083342E-01 1.7763683611597E-03 + 241 2.4000000000000E+00 2.0120937345147E-01 2.0121485208937E-01 1.6865812266638E-03 + 242 2.4100000000000E+00 1.9907740834824E-01 1.9908281755331E-01 1.6013690120056E-03 + 243 2.4200000000000E+00 1.9695696929032E-01 1.9696230960970E-01 1.5204965282645E-03 + 244 2.4300000000000E+00 1.9484835396996E-01 1.9485362595933E-01 1.4437407970509E-03 + 245 2.4400000000000E+00 1.9275184577566E-01 1.9275704999855E-01 1.3708904095870E-03 + 246 2.4500000000000E+00 1.9066771416544E-01 1.9067285119265E-01 1.3017449198285E-03 + 247 2.4600000000000E+00 1.8859621503411E-01 1.8860128544311E-01 1.2361142698054E-03 + 248 2.4700000000000E+00 1.8653759107451E-01 1.8654259544884E-01 1.1738182454607E-03 + 249 2.4800000000000E+00 1.8449207213266E-01 1.8449701106139E-01 1.1146859613332E-03 + 250 2.4900000000000E+00 1.8245987555686E-01 1.8246474963406E-01 1.0585553725257E-03 + 251 2.5000000000000E+00 1.8044120654067E-01 1.8044601636489E-01 1.0052728125221E-03 + 252 2.5100000000000E+00 1.7843625845984E-01 1.7844100463363E-01 9.5469255544837E-04 + 253 2.5200000000000E+00 1.7644521320313E-01 1.7644989633256E-01 9.0667640145835E-04 + 254 2.5300000000000E+00 1.7446824149708E-01 1.7447286219130E-01 8.6109328403189E-04 + 255 2.5400000000000E+00 1.7250550322472E-01 1.7251006209548E-01 8.1781889799970E-04 + 256 2.5500000000000E+00 1.7055714773821E-01 1.7056164539951E-01 7.7673534717242E-04 + 257 2.5600000000000E+00 1.6862331416556E-01 1.6862775123320E-01 7.3773081055709E-04 + 258 2.5700000000000E+00 1.6670413171125E-01 1.6670850880246E-01 7.0069922614999E-04 + 259 2.5800000000000E+00 1.6479971995101E-01 1.6480403768411E-01 6.6553999136024E-04 + 260 2.5900000000000E+00 1.6291018912066E-01 1.6291444811467E-01 6.3215767920583E-04 + 261 2.6000000000000E+00 1.6103564039903E-01 1.6103984127336E-01 6.0046176941822E-04 + 262 2.6100000000000E+00 1.5917616618516E-01 1.5918030955926E-01 5.7036639366354E-04 + 263 2.6200000000000E+00 1.5733185036961E-01 1.5733593686270E-01 5.4179009415273E-04 + 264 2.6300000000000E+00 1.5550276860017E-01 1.5550679883093E-01 5.1465559489950E-04 + 265 2.6400000000000E+00 1.5368898854180E-01 1.5369296312808E-01 4.8888958496841E-04 + 266 2.6500000000000E+00 1.5189057013102E-01 1.5189448968960E-01 4.6442251309282E-04 + 267 2.6600000000000E+00 1.5010756582472E-01 1.5011143097102E-01 4.4118839302322E-04 + 268 2.6700000000000E+00 1.4834002084345E-01 1.4834383219132E-01 4.1912461907058E-04 + 269 2.6800000000000E+00 1.4658797340938E-01 1.4659173157086E-01 3.9817179129826E-04 + 270 2.6900000000000E+00 1.4485145497877E-01 1.4485516056385E-01 3.7827354983077E-04 + 271 2.7000000000000E+00 1.4313049046920E-01 1.4313414408564E-01 3.5937641783087E-04 + 272 2.7100000000000E+00 1.4142509848158E-01 1.4142870073473E-01 3.4142965266279E-04 + 273 2.7200000000000E+00 1.3973529151702E-01 1.3973884300955E-01 3.2438510481204E-04 + 274 2.7300000000000E+00 1.3806107618848E-01 1.3806457752030E-01 3.0819708417385E-04 + 275 2.7400000000000E+00 1.3640245342758E-01 1.3640590519561E-01 2.9282223328736E-04 + 276 2.7500000000000E+00 1.3475941868631E-01 1.3476282148435E-01 2.7821940717982E-04 + 277 2.7600000000000E+00 1.3313196213399E-01 1.3313531655255E-01 2.6434955946258E-04 + 278 2.7700000000000E+00 1.3152006884929E-01 1.3152337547546E-01 2.5117563433755E-04 + 279 2.7800000000000E+00 1.2992371900767E-01 1.2992697842499E-01 2.3866246423091E-04 + 280 2.7900000000000E+00 1.2834288806407E-01 1.2834610085239E-01 2.2677667272901E-04 + 281 2.8000000000000E+00 1.2677754693106E-01 1.2678071366643E-01 2.1548658255726E-04 + 282 2.8100000000000E+00 1.2522766215246E-01 1.2523078340703E-01 2.0476212833674E-04 + 283 2.8200000000000E+00 1.2369319607263E-01 1.2369627241451E-01 1.9457477385074E-04 + 284 2.8300000000000E+00 1.2217410700125E-01 1.2217713899448E-01 1.8489743361288E-04 + 285 2.8400000000000E+00 1.2067034937403E-01 1.2067333757841E-01 1.7570439848371E-04 + 286 2.8500000000000E+00 1.1918187390902E-01 1.1918481888008E-01 1.6697126514242E-04 + 287 2.8600000000000E+00 1.1770862775897E-01 1.1771153004787E-01 1.5867486920885E-04 + 288 2.8700000000000E+00 1.1625055465953E-01 1.1625341481299E-01 1.5079322181272E-04 + 289 2.8800000000000E+00 1.1480759507356E-01 1.1481041363381E-01 1.4330544945397E-04 + 290 2.8900000000000E+00 1.1337968633152E-01 1.1338246383620E-01 1.3619173695401E-04 + 291 2.9000000000000E+00 1.1196676276800E-01 1.1196949975016E-01 1.2943327336135E-04 + 292 2.9100000000000E+00 1.1056875585460E-01 1.1057145284259E-01 1.2301220064343E-04 + 293 2.9200000000000E+00 1.0918559432905E-01 1.0918825184651E-01 1.1691156502041E-04 + 294 2.9300000000000E+00 1.0781720432080E-01 1.0781982288660E-01 1.1111527081530E-04 + 295 2.9400000000000E+00 1.0646350947302E-01 1.0646608960125E-01 1.0560803666787E-04 + 296 2.9500000000000E+00 1.0512443106127E-01 1.0512697326116E-01 1.0037535401539E-04 + 297 2.9600000000000E+00 1.0379988810862E-01 1.0380239288455E-01 9.5403447698121E-05 + 298 2.9700000000000E+00 1.0248979749763E-01 1.0249226534908E-01 9.0679238597210E-05 + 299 2.9800000000000E+00 1.0119407407897E-01 1.0119650550052E-01 8.6190308190311E-05 + 300 2.9900000000000E+00 9.9912630776958E-02 9.9915026258251E-02 8.1924864925126E-05 + 301 3.0000000000000E+00 9.8645378691939E-02 9.8647738717675E-02 7.7871712325860E-05 + 302 3.0100000000000E+00 9.7392227199670E-02 9.7394552249588E-02 7.4020218726139E-05 + 303 3.0200000000000E+00 9.6153084047721E-02 9.6155374596594E-02 7.0360288565758E-05 + 304 3.0300000000000E+00 9.4927855448992E-02 9.4930111966617E-02 6.6882335147142E-05 + 305 3.0400000000000E+00 9.3716446172386E-02 9.3718669123586E-02 6.3577254797059E-05 + 306 3.0500000000000E+00 9.2518759630724E-02 9.2520949475343E-02 6.0436402344879E-05 + 307 3.0600000000000E+00 9.1334697965950E-02 9.1336855158857E-02 5.7451567859222E-05 + 308 3.0700000000000E+00 9.0164162131697E-02 9.0166287122788E-02 5.4614954574284E-05 + 309 3.0800000000000E+00 8.9007051973273E-02 8.9009145207479E-02 5.1919157942416E-05 + 310 3.0900000000000E+00 8.7863266305124E-02 8.7865328222422E-02 4.9357145762122E-05 + 311 3.1000000000000E+00 8.6732702985847E-02 8.6734734021266E-02 4.6922239314061E-05 + 312 3.1100000000000E+00 8.5615258990793E-02 8.5617259574430E-02 4.4608095469051E-05 + 313 3.1200000000000E+00 8.4510830482330E-02 8.4512801039365E-02 4.2408689699349E-05 + 314 3.1300000000000E+00 8.3419312877827E-02 8.3421253828538E-02 4.0318299966167E-05 + 315 3.1400000000000E+00 8.2340600915401E-02 8.2342512675184E-02 3.8331491420027E-05 + 316 3.1500000000000E+00 8.1274588717492E-02 8.1276471696879E-02 3.6443101888028E-05 + 317 3.1600000000000E+00 8.0221169852320E-02 8.0223024457001E-02 3.4648228094713E-05 + 318 3.1700000000000E+00 7.9180237393269E-02 7.9182064024117E-02 3.2942212588621E-05 + 319 3.1800000000000E+00 7.8151683976265E-02 7.8153483029355E-02 3.1320631331448E-05 + 320 3.1900000000000E+00 7.7135401855180E-02 7.7137173721819E-02 2.9779281919950E-05 + 321 3.2000000000000E+00 7.6131282955329E-02 7.6133028022083E-02 2.8314172406455E-05 + 322 3.2100000000000E+00 7.5139218925101E-02 7.5140937573826E-02 2.6921510686753E-05 + 323 3.2200000000000E+00 7.4159101185770E-02 7.4160793793623E-02 2.5597694428801E-05 + 324 3.2300000000000E+00 7.3190820979547E-02 7.3192487919005E-02 2.4339301510295E-05 + 325 3.2400000000000E+00 7.2234269415895E-02 7.2235911054819E-02 2.3143080944821E-05 + 326 3.2500000000000E+00 7.1289337516180E-02 7.1290954217866E-02 2.2005944264514E-05 + 327 3.2600000000000E+00 7.0355916256684E-02 7.0357508379867E-02 2.0924957344050E-05 + 328 3.2700000000000E+00 6.9433896610027E-02 6.9435464508911E-02 1.9897332634334E-05 + 329 3.2800000000000E+00 6.8523169585050E-02 6.8524713609344E-02 1.8920421794749E-05 + 330 3.2900000000000E+00 6.7623626265185E-02 6.7625146760142E-02 1.7991708693246E-05 + 331 3.3000000000000E+00 6.6735157845368E-02 6.6736655151821E-02 1.7108802766288E-05 + 332 3.3100000000000E+00 6.5857655667533E-02 6.5859130121923E-02 1.6269432709198E-05 + 333 3.3200000000000E+00 6.4991011254704E-02 6.4992463189126E-02 1.5471440491334E-05 + 334 3.3300000000000E+00 6.4135116343768E-02 6.4136546086001E-02 1.4712775668177E-05 + 335 3.3400000000000E+00 6.3289862916912E-02 6.3291270790461E-02 1.3991489986547E-05 + 336 3.3500000000000E+00 6.2455143231814E-02 6.2456529555946E-02 1.3305732256767E-05 + 337 3.3600000000000E+00 6.1630849850576E-02 6.1632214940359E-02 1.2653743489276E-05 + 338 3.3700000000000E+00 6.0816875667478E-02 6.0818219833817E-02 1.2033852271368E-05 + 339 3.3800000000000E+00 6.0013113935542E-02 6.0014437485223E-02 1.1444470382422E-05 + 340 3.3900000000000E+00 5.9219458291989E-02 5.9220761527713E-02 1.0884088625271E-05 + 341 3.4000000000000E+00 5.8435802782572E-02 5.8437086002998E-02 1.0351272872557E-05 + 342 3.4100000000000E+00 5.7662041884860E-02 5.7663305384641E-02 9.8446603077523E-06 + 343 3.4200000000000E+00 5.6898070530467E-02 5.6899314600295E-02 9.3629558599003E-06 + 344 3.4300000000000E+00 5.6143784126295E-02 5.6145009052934E-02 8.9049288138097E-06 + 345 3.4400000000000E+00 5.5399078574778E-02 5.5400284641110E-02 8.4694095946946E-06 + 346 3.4500000000000E+00 5.4663850293194E-02 5.4665037778257E-02 8.0552867111009E-06 + 347 3.4600000000000E+00 5.3937996232052E-02 5.3939165411079E-02 7.6615038548037E-06 + 348 3.4700000000000E+00 5.3221413892587E-02 5.3222565037048E-02 7.2870571436462E-06 + 349 3.4800000000000E+00 5.2514001343387E-02 5.2515134721028E-02 6.9309925055063E-06 + 350 3.4900000000000E+00 5.1815657236186E-02 5.1816773111069E-02 6.5924031914947E-06 + 351 3.5000000000000E+00 5.1126280820841E-02 5.1127379453386E-02 6.2704274159069E-06 + 352 3.5100000000000E+00 5.0445771959520E-02 5.0446853606544E-02 5.9642461131645E-06 + 353 3.5200000000000E+00 4.9774031140130E-02 4.9775096054887E-02 5.6730808084641E-06 + 354 3.5300000000000E+00 4.9110959488997E-02 4.9112007921218E-02 5.3961915944845E-06 + 355 3.5400000000000E+00 4.8456458782839E-02 4.8457490978771E-02 5.1328752099624E-06 + 356 3.5500000000000E+00 4.7810431460034E-02 4.7811447662483E-02 4.8824632145601E-06 + 357 3.5600000000000E+00 4.7172780631225E-02 4.7173781079593E-02 4.6443202548681E-06 + 358 3.5700000000000E+00 4.6543410089265E-02 4.6544395019590E-02 4.4178424179596E-06 + 359 3.5800000000000E+00 4.5922224318541E-02 4.5923193963535E-02 4.2024556663651E-06 + 360 3.5900000000000E+00 4.5309128503676E-02 4.5310083092768E-02 3.9976143527556E-06 + 361 3.6000000000000E+00 4.4704028537653E-02 4.4704968297026E-02 3.8027998072763E-06 + 362 3.6100000000000E+00 4.4106831029361E-02 4.4107756181990E-02 3.6175189975130E-06 + 363 3.6200000000000E+00 4.3517443310591E-02 4.3518354076281E-02 3.4413032532923E-06 + 364 3.6300000000000E+00 4.2935773442493E-02 4.2936670037921E-02 3.2737070575008E-06 + 365 3.6400000000000E+00 4.2361730221527E-02 4.2362612860278E-02 3.1143068951474E-06 + 366 3.6500000000000E+00 4.1795223184906E-02 4.1796092077510E-02 2.9627001618242E-06 + 367 3.6600000000000E+00 4.1236162615559E-02 4.1237017969531E-02 2.8185041251779E-06 + 368 3.6700000000000E+00 4.0684459546633E-02 4.0685301566508E-02 2.6813549392953E-06 + 369 3.6800000000000E+00 4.0140025765536E-02 4.0140854652910E-02 2.5509067076385E-06 + 370 3.6900000000000E+00 3.9602773817558E-02 3.9603589771122E-02 2.4268305929457E-06 + 371 3.7000000000000E+00 3.9072617009062E-02 3.9073420224638E-02 2.3088139717153E-06 + 372 3.7100000000000E+00 3.8549469410275E-02 3.8550260080855E-02 2.1965596302644E-06 + 373 3.7200000000000E+00 3.8033245857690E-02 3.8034024173471E-02 2.0897850017968E-06 + 374 3.7300000000000E+00 3.7523861956088E-02 3.7524628104509E-02 1.9882214402170E-06 + 375 3.7400000000000E+00 3.7021234080203E-02 3.7021988245979E-02 1.8916135316240E-06 + 376 3.7500000000000E+00 3.6525279376031E-02 3.6526021741189E-02 1.7997184385230E-06 + 377 3.7600000000000E+00 3.6035915761805E-02 3.6036646505719E-02 1.7123052780438E-06 + 378 3.7700000000000E+00 3.5553061928648E-02 3.5553781228074E-02 1.6291545300975E-06 + 379 3.7800000000000E+00 3.5076637340907E-02 3.5077345370017E-02 1.5500574755729E-06 + 380 3.7900000000000E+00 3.4606562236193E-02 3.4607259166610E-02 1.4748156622675E-06 + 381 3.8000000000000E+00 3.4142757625127E-02 3.4143443625958E-02 1.4032403971909E-06 + 382 3.8100000000000E+00 3.3685145290813E-02 3.3685820528682E-02 1.3351522646325E-06 + 383 3.8200000000000E+00 3.3233647788036E-02 3.3234312427118E-02 1.2703806673254E-06 + 384 3.8300000000000E+00 3.2788188442209E-02 3.2788842644262E-02 1.2087633914768E-06 + 385 3.8400000000000E+00 3.2348691348070E-02 3.2349335272470E-02 1.1501461922672E-06 + 386 3.8500000000000E+00 3.1915081368144E-02 3.1915715171915E-02 1.0943824008729E-06 + 387 3.8600000000000E+00 3.1487284130977E-02 3.1487907968822E-02 1.0413325503663E-06 + 388 3.8700000000000E+00 3.1065226029150E-02 3.1065840053484E-02 9.9086402043774E-07 + 389 3.8800000000000E+00 3.0648834217082E-02 3.0649438578065E-02 9.4285069982031E-07 + 390 3.8900000000000E+00 3.0238036608644E-02 3.0238631454208E-02 8.9717266504237E-07 + 391 3.9000000000000E+00 2.9832761874563E-02 2.9833347350445E-02 8.5371587577945E-07 + 392 3.9100000000000E+00 2.9432939439659E-02 2.9433515689431E-02 8.1237188448729E-07 + 393 3.9200000000000E+00 2.9038499479893E-02 2.9039066644992E-02 7.7303756118331E-07 + 394 3.9300000000000E+00 2.8649372919261E-02 2.8649931139018E-02 7.3561483128991E-07 + 395 3.9400000000000E+00 2.8265491426512E-02 2.8266040838182E-02 7.0001042674489E-07 + 396 3.9500000000000E+00 2.7886787411726E-02 2.7887328150516E-02 6.6613564944499E-07 + 397 3.9600000000000E+00 2.7513194022738E-02 2.7513726221838E-02 6.3390614608614E-07 + 398 3.9700000000000E+00 2.7144645141429E-02 2.7145168932036E-02 6.0324169468708E-07 + 399 3.9800000000000E+00 2.6781075379878E-02 2.6781590891228E-02 5.7406600101568E-07 + 400 3.9900000000000E+00 2.6422420076393E-02 2.6422927435786E-02 5.4630650566048E-07 + 401 4.0000000000000E+00 2.6068615291419E-02 2.6069114624249E-02 5.1989420026051E-07 + 402 4.0100000000000E+00 2.5719597803339E-02 2.5720089233118E-02 4.9476345293333E-07 + 403 4.0200000000000E+00 2.5375305104155E-02 2.5375788752543E-02 4.7085184246652E-07 + 404 4.0300000000000E+00 2.5035675395082E-02 2.5036151381909E-02 4.4810000034125E-07 + 405 4.0400000000000E+00 2.4700647582032E-02 2.4701116025328E-02 4.2645146103968E-07 + 406 4.0500000000000E+00 2.4370161271016E-02 2.4370622287036E-02 4.0585251925850E-07 + 407 4.0600000000000E+00 2.4044156763456E-02 2.4044610466704E-02 3.8625209450330E-07 + 408 4.0700000000000E+00 2.3722575051418E-02 2.3723021554673E-02 3.6760160225644E-07 + 409 4.0800000000000E+00 2.3405357812768E-02 2.3405797227107E-02 3.4985483136583E-07 + 410 4.0900000000000E+00 2.3092447406253E-02 2.3092879841079E-02 3.3296782780780E-07 + 411 4.1000000000000E+00 2.2783786866526E-02 2.2784212429590E-02 3.1689878375996E-07 + 412 4.1100000000000E+00 2.2479319899096E-02 2.2479738696521E-02 3.0160793250386E-07 + 413 4.1200000000000E+00 2.2178990875226E-02 2.2179403011531E-02 2.8705744830267E-07 + 414 4.1300000000000E+00 2.1882744826783E-02 2.1883150404905E-02 2.7321135121187E-07 + 415 4.1400000000000E+00 2.1590527441022E-02 2.1590926562341E-02 2.6003541676262E-07 + 416 4.1500000000000E+00 2.1302285055342E-02 2.1302677819701E-02 2.4749708979052E-07 + 417 4.1600000000000E+00 2.1017964651987E-02 2.1018351157719E-02 2.3556540280888E-07 + 418 4.1700000000000E+00 2.0737513852713E-02 2.0737894196659E-02 2.2421089819072E-07 + 419 4.1800000000000E+00 2.0460880913422E-02 2.0461255190957E-02 2.1340555422789E-07 + 420 4.1900000000000E+00 2.0188014718767E-02 2.0188383023808E-02 2.0312271494487E-07 + 421 4.2000000000000E+00 1.9918864776712E-02 1.9919227201745E-02 1.9333702313174E-07 + 422 4.2100000000000E+00 1.9653381213079E-02 1.9653737849188E-02 1.8402435691869E-07 + 423 4.2200000000000E+00 1.9391514766069E-02 1.9391865702959E-02 1.7516176928909E-07 + 424 4.2300000000000E+00 1.9133216780774E-02 1.9133562106792E-02 1.6672743060822E-07 + 425 4.2400000000000E+00 1.8878439203664E-02 1.8878779005810E-02 1.5870057407781E-07 + 426 4.2500000000000E+00 1.8627134577058E-02 1.8627468941007E-02 1.5106144367063E-07 + 427 4.2600000000000E+00 1.8379256033584E-02 1.8379585043706E-02 1.4379124482562E-07 + 428 4.2700000000000E+00 1.8134757290631E-02 1.8135081030012E-02 1.3687209743214E-07 + 429 4.2800000000000E+00 1.7893592644801E-02 1.7893911195259E-02 1.3028699112900E-07 + 430 4.2900000000000E+00 1.7655716966346E-02 1.7656030408453E-02 1.2401974291508E-07 + 431 4.3000000000000E+00 1.7421085693613E-02 1.7421394106711E-02 1.1805495665163E-07 + 432 4.3100000000000E+00 1.7189654827483E-02 1.7189958289703E-02 1.1237798471560E-07 + 433 4.3200000000000E+00 1.6961380925816E-02 1.6961679514098E-02 1.0697489145780E-07 + 434 4.3300000000000E+00 1.6736221097902E-02 1.6736514888009E-02 1.0183241841034E-07 + 435 4.3400000000000E+00 1.6514132998911E-02 1.6514422065450E-02 9.6937951342357E-08 + 436 4.3500000000000E+00 1.6295074824361E-02 1.6295359240798E-02 9.2279488750742E-08 + 437 4.3600000000000E+00 1.6079005304590E-02 1.6079285143269E-02 8.7845612017753E-08 + 438 4.3700000000000E+00 1.5865883699241E-02 1.5866159031398E-02 8.3625457011854E-08 + 439 4.3800000000000E+00 1.5655669791763E-02 1.5655940687546E-02 7.9608687003378E-08 + 440 4.3900000000000E+00 1.5448323883923E-02 1.5448590412407E-02 7.5785467027218E-08 + 441 4.4000000000000E+00 1.5243806790339E-02 1.5244069019540E-02 7.2146439393492E-08 + 442 4.4100000000000E+00 1.5042079833028E-02 1.5042337829921E-02 6.8682700431664E-08 + 443 4.4200000000000E+00 1.4843104835972E-02 1.4843358666508E-02 6.5385778426718E-08 + 444 4.4300000000000E+00 1.4646844119713E-02 1.4647093848831E-02 6.2247612525937E-08 + 445 4.4400000000000E+00 1.4453260495959E-02 1.4453506187603E-02 5.9260532774727E-08 + 446 4.4500000000000E+00 1.4262317262220E-02 1.4262558979355E-02 5.6417241088931E-08 + 447 4.4600000000000E+00 1.4073978196470E-02 1.4074216001093E-02 5.3710793124164E-08 + 448 4.4700000000000E+00 1.3888207551825E-02 1.3888441504986E-02 5.1134581117242E-08 + 449 4.4800000000000E+00 1.3704970051262E-02 1.3705200213073E-02 4.8682317473380E-08 + 450 4.4900000000000E+00 1.3524230882353E-02 1.3524457312002E-02 4.6348019198285E-08 + 451 4.5000000000000E+00 1.3345955692032E-02 1.3346178447801E-02 4.4125993119257E-08 + 452 4.5100000000000E+00 1.3170110581395E-02 1.3170329720671E-02 4.2010821752583E-08 + 453 4.5200000000000E+00 1.2996662100525E-02 1.2996877679813E-02 3.9997349931294E-08 + 454 4.5300000000000E+00 1.2825577243351E-02 1.2825789318289E-02 3.8080672057941E-08 + 455 4.5400000000000E+00 1.2656823442537E-02 1.2657032067909E-02 3.6256119953256E-08 + 456 4.5500000000000E+00 1.2490368564408E-02 1.2490573794154E-02 3.4519251359877E-08 + 457 4.5600000000000E+00 1.2326180903902E-02 1.2326382791135E-02 3.2865838945726E-08 + 458 4.5700000000000E+00 1.2164229179565E-02 1.2164427776581E-02 3.1291859862154E-08 + 459 4.5800000000000E+00 1.2004482528570E-02 1.2004677886863E-02 2.9793485848712E-08 + 460 4.5900000000000E+00 1.1846910501785E-02 1.1847102672055E-02 2.8367073753424E-08 + 461 4.6000000000000E+00 1.1691483058861E-02 1.1691672091029E-02 2.7009156564168E-08 + 462 4.6100000000000E+00 1.1538170563369E-02 1.1538356506588E-02 2.5716434872933E-08 + 463 4.6200000000000E+00 1.1386943777966E-02 1.1387126680635E-02 2.4485768721184E-08 + 464 4.6300000000000E+00 1.1237773859606E-02 1.1237953769375E-02 2.3314169887507E-08 + 465 4.6400000000000E+00 1.1090632354774E-02 1.1090809318564E-02 2.2198794524292E-08 + 466 4.6500000000000E+00 1.0945491194779E-02 1.0945665258787E-02 2.1136936143917E-08 + 467 4.6600000000000E+00 1.0802322691066E-02 1.0802493900777E-02 2.0126018985197E-08 + 468 4.6700000000000E+00 1.0661099530575E-02 1.0661267930776E-02 1.9163591660408E-08 + 469 4.6800000000000E+00 1.0521794771143E-02 1.0521960405929E-02 1.8247321124523E-08 + 470 4.6900000000000E+00 1.0384381836935E-02 1.0384544749724E-02 1.7374986965060E-08 + 471 4.7000000000000E+00 1.0248834513925E-02 1.0248994747465E-02 1.6544475922868E-08 + 472 4.7100000000000E+00 1.0115126945408E-02 1.0115284541788E-02 1.5753776709684E-08 + 473 4.7200000000000E+00 9.9832336275551E-03 9.9833886282167E-03 1.5000975082421E-08 + 474 4.7300000000000E+00 9.8531294050138E-03 9.8532818507595E-03 1.4284249127287E-08 + 475 4.7400000000000E+00 9.7247894665385E-03 9.7249393975420E-03 1.3601864801107E-08 + 476 4.7500000000000E+00 9.5981893406686E-03 9.5983367964843E-03 1.2952171682416E-08 + 477 4.7600000000000E+00 9.4733048914450E-03 9.4734499110177E-03 1.2333598912782E-08 + 478 4.7700000000000E+00 9.3501123141665E-03 9.3502549358403E-03 1.1744651360148E-08 + 479 4.7800000000000E+00 9.2285881311871E-03 9.2287283927150E-03 1.1183905953384E-08 + 480 4.7900000000000E+00 9.1087091877545E-03 9.1088471263071E-03 1.0650008189175E-08 + 481 4.8000000000000E+00 8.9904526478881E-03 8.9905883000627E-03 1.0141668830040E-08 + 482 4.8100000000000E+00 8.8737959902985E-03 8.8739293921280E-03 9.6576607420696E-09 + 483 4.8200000000000E+00 8.7587170043479E-03 8.7588481913089E-03 9.1968158884170E-09 + 484 4.8300000000000E+00 8.6451937860494E-03 8.6453227930714E-03 8.7580224869678E-09 + 485 4.8400000000000E+00 8.5332047341093E-03 8.5333315955826E-03 8.3402222821827E-09 + 486 4.8500000000000E+00 8.4227285460084E-03 8.4228532957924E-03 7.9424079571709E-09 + 487 4.8600000000000E+00 8.3137442141235E-03 8.3138668855551E-03 7.5636206865945E-09 + 488 4.8700000000000E+00 8.2062310218907E-03 8.2063516477920E-03 7.2029477828437E-09 + 489 4.8800000000000E+00 8.1001685400079E-03 8.1002871526943E-03 6.8595204693905E-09 + 490 4.8900000000000E+00 7.9955366226778E-03 7.9956532539656E-03 6.5325117711170E-09 + 491 4.9000000000000E+00 7.8923154038909E-03 7.8924300851051E-03 6.2211344860346E-09 + 492 4.9100000000000E+00 7.7904852937490E-03 7.7905980557306E-03 5.9246392680726E-09 + 493 4.9200000000000E+00 7.6900269748276E-03 7.6901378479412E-03 5.6423128080337E-09 + 494 4.9300000000000E+00 7.5909213985785E-03 7.5910304127197E-03 5.3734760861991E-09 + 495 4.9400000000000E+00 7.4931497817727E-03 7.4932569663749E-03 5.1174827210075E-09 + 496 4.9500000000000E+00 7.3966936029807E-03 7.3967989870226E-03 4.8737174007053E-09 + 497 4.9600000000000E+00 7.3015345990940E-03 7.3016382111064E-03 4.6415943777578E-09 + 498 4.9700000000000E+00 7.2076547618846E-03 7.2077566299571E-03 4.4205560462899E-09 + 499 4.9800000000000E+00 7.1150363346029E-03 7.1151364863910E-03 4.2100715899752E-09 + 500 4.9900000000000E+00 7.0236618086157E-03 7.0237602713471E-03 4.0096356846050E-09 + 501 5.0000000000000E+00 6.9335139200808E-03 6.9336107205624E-03 3.8187672723682E-09 + 502 5.0100000000000E+00 6.8445756466609E-03 6.8446708112848E-03 3.6370083962886E-09 + 503 5.0200000000000E+00 6.7568302042755E-03 6.7569237590257E-03 3.4639230819851E-09 + 504 5.0300000000000E+00 6.6702610438898E-03 6.6703530143482E-03 3.2990962813462E-09 + 505 5.0400000000000E+00 6.5848518483417E-03 6.5849422596944E-03 3.1421328679150E-09 + 506 5.0500000000000E+00 6.5005865292058E-03 6.5006754062491E-03 2.9926566729146E-09 + 507 5.0600000000000E+00 6.4174492236945E-03 6.4175365908411E-03 2.8503095747153E-09 + 508 5.0700000000000E+00 6.3354242915959E-03 6.3355101728804E-03 2.7147506330886E-09 + 509 5.0800000000000E+00 6.2544963122477E-03 6.2545807313329E-03 2.5856552580510E-09 + 510 5.0900000000000E+00 6.1746500815486E-03 6.1747330617307E-03 2.4627144248262E-09 + 511 5.1000000000000E+00 6.0958706090039E-03 6.0959521732185E-03 2.3456339279195E-09 + 512 5.1100000000000E+00 6.0181431148083E-03 6.0182232856357E-03 2.2341336643295E-09 + 513 5.1200000000000E+00 5.9414530269637E-03 5.9415318266345E-03 2.1279469565471E-09 + 514 5.1300000000000E+00 5.8657859784314E-03 5.8658634288316E-03 2.0268199100107E-09 + 515 5.1400000000000E+00 5.7911278043203E-03 5.7912039269971E-03 1.9305107948163E-09 + 516 5.1500000000000E+00 5.7174645391092E-03 5.7175393552758E-03 1.8387894617352E-09 + 517 5.1600000000000E+00 5.6447824139033E-03 5.6448559444439E-03 1.7514367888587E-09 + 518 5.1700000000000E+00 5.5730678537248E-03 5.5731401192001E-03 1.6682441481565E-09 + 519 5.1800000000000E+00 5.5023074748374E-03 5.5023784954892E-03 1.5890129015959E-09 + 520 5.1900000000000E+00 5.4324880821039E-03 5.4325578778602E-03 1.5135539247193E-09 + 521 5.2000000000000E+00 5.3635966663775E-03 5.3636652568573E-03 1.4416871462704E-09 + 522 5.2100000000000E+00 5.2956204019255E-03 5.2956878064433E-03 1.3732411135135E-09 + 523 5.2200000000000E+00 5.2285466438854E-03 5.2286128814561E-03 1.3080525817365E-09 + 524 5.2300000000000E+00 5.1623629257539E-03 5.1624280150975E-03 1.2459661172082E-09 + 525 5.2400000000000E+00 5.0970569569074E-03 5.0971209164533E-03 1.1868337222327E-09 + 526 5.2500000000000E+00 5.0326166201542E-03 5.0326794680458E-03 1.1305144808689E-09 + 527 5.2600000000000E+00 4.9690299693182E-03 4.9690917234170E-03 1.0768742171456E-09 + 528 5.2700000000000E+00 4.9062852268533E-03 4.9063459047439E-03 1.0257851712887E-09 + 529 5.2800000000000E+00 4.8443707814895E-03 4.8444304004829E-03 9.7712569389667E-10 + 530 5.2900000000000E+00 4.7832751859079E-03 4.7833337630466E-03 9.3077995186646E-10 + 531 5.3000000000000E+00 4.7229871544475E-03 4.7230447065090E-03 8.8663764871702E-10 + 532 5.3100000000000E+00 4.6634955608404E-03 4.6635521043416E-03 8.4459376048630E-10 + 533 5.3200000000000E+00 4.6047894359780E-03 4.6048449871791E-03 8.0454828283977E-10 + 534 5.3300000000000E+00 4.5468579657048E-03 4.5469125406132E-03 7.6640598940972E-10 + 535 5.3400000000000E+00 4.4896904886428E-03 4.4897441030171E-03 7.3007620362263E-10 + 536 5.3500000000000E+00 4.4332764940432E-03 4.4333291633968E-03 6.9547258133608E-10 + 537 5.3600000000000E+00 4.3776056196671E-03 4.3776573592722E-03 6.6251290197057E-10 + 538 5.3700000000000E+00 4.3226676496943E-03 4.3227184745855E-03 6.3111887129222E-10 + 539 5.3800000000000E+00 4.2684525126594E-03 4.2685024376374E-03 6.0121593467332E-10 + 540 5.3900000000000E+00 4.2149502794157E-03 4.2149993190508E-03 5.7273309650870E-10 + 541 5.4000000000000E+00 4.1621511611262E-03 4.1621993297618E-03 5.4560274979932E-10 + 542 5.4100000000000E+00 4.1100455072810E-03 4.1100928190373E-03 5.1976051554434E-10 + 543 5.4200000000000E+00 4.0586238037420E-03 4.0586702725193E-03 4.9514508674843E-10 + 544 5.4300000000000E+00 4.0078766708134E-03 4.0079223102952E-03 4.7169808140747E-10 + 545 5.4400000000000E+00 3.9577948613377E-03 3.9578396849946E-03 4.4936390359209E-10 + 546 5.4500000000000E+00 3.9083692588186E-03 3.9084132799111E-03 4.2808960952056E-10 + 547 5.4600000000000E+00 3.8595908755678E-03 3.8596341071498E-03 4.0782478032772E-10 + 548 5.4700000000000E+00 3.8114508508783E-03 3.8114933058001E-03 3.8852140189581E-10 + 549 5.4800000000000E+00 3.7639404492211E-03 3.7639821401326E-03 3.7013374997475E-10 + 550 5.4900000000000E+00 3.7170510584677E-03 3.7170919978214E-03 3.5261828003564E-10 + 551 5.5000000000000E+00 3.6707741881358E-03 3.6708143881900E-03 3.3593352325109E-10 + 552 5.5100000000000E+00 3.6251014676595E-03 3.6251409404810E-03 3.2003998802131E-10 + 553 5.5200000000000E+00 3.5800246446831E-03 3.5800634021505E-03 3.0490006457342E-10 + 554 5.5300000000000E+00 3.5355355833778E-03 3.5355736371842E-03 2.9047793502766E-10 + 555 5.5400000000000E+00 3.4916262627824E-03 3.4916636244382E-03 2.7673948870456E-10 + 556 5.5500000000000E+00 3.4482887751661E-03 3.4483254560017E-03 2.6365223975717E-10 + 557 5.5600000000000E+00 3.4055153244135E-03 3.4055513355824E-03 2.5118524951819E-10 + 558 5.5700000000000E+00 3.3632982244332E-03 3.3633335769146E-03 2.3930905310721E-10 + 559 5.5800000000000E+00 3.3216298975873E-03 3.3216646021886E-03 2.2799558890822E-10 + 560 5.5900000000000E+00 3.2805028731426E-03 3.2805369405022E-03 2.1721813124013E-10 + 561 5.6000000000000E+00 3.2399097857441E-03 3.2399432263338E-03 2.0695122674642E-10 + 562 5.6100000000000E+00 3.1998433739090E-03 3.1998761980368E-03 1.9717063407801E-10 + 563 5.6200000000000E+00 3.1602964785415E-03 3.1603286963542E-03 1.8785326548442E-10 + 564 5.6300000000000E+00 3.1212620414692E-03 3.1212936629545E-03 1.7897713174891E-10 + 565 5.6400000000000E+00 3.0827331039990E-03 3.0827641389881E-03 1.7052129041056E-10 + 566 5.6500000000000E+00 3.0447028054936E-03 3.0447332636637E-03 1.6246579526681E-10 + 567 5.6600000000000E+00 3.0071643819674E-03 3.0071942728442E-03 1.5479164883686E-10 + 568 5.6700000000000E+00 2.9701111647034E-03 2.9701404976629E-03 1.4748075740872E-10 + 569 5.6800000000000E+00 2.9335365788875E-03 2.9335653631589E-03 1.4051588791498E-10 + 570 5.6900000000000E+00 2.8974341422637E-03 2.8974623869312E-03 1.3388062664581E-10 + 571 5.7000000000000E+00 2.8617974638073E-03 2.8618251778127E-03 1.2755934022296E-10 + 572 5.7100000000000E+00 2.8266202424172E-03 2.8266474345618E-03 1.2153713881407E-10 + 573 5.7200000000000E+00 2.7918962656263E-03 2.7919229445732E-03 1.1579984023548E-10 + 574 5.7300000000000E+00 2.7576194083303E-03 2.7576455826064E-03 1.1033393625068E-10 + 575 5.7400000000000E+00 2.7237836315344E-03 2.7238093095326E-03 1.0512656078912E-10 + 576 5.7500000000000E+00 2.6903829811177E-03 2.6904081710991E-03 1.0016545914080E-10 + 577 5.7600000000000E+00 2.6574115866154E-03 2.6574362967109E-03 9.5438958740964E-11 + 578 5.7700000000000E+00 2.6248636600173E-03 2.6248878982301E-03 9.0935941532172E-11 + 579 5.7800000000000E+00 2.5927334945851E-03 2.5927572687923E-03 8.6645817745647E-11 + 580 5.7900000000000E+00 2.5610154636845E-03 2.5610387816391E-03 8.2558500465857E-11 + 581 5.8000000000000E+00 2.5297040196351E-03 2.5297268889683E-03 7.8664381683060E-11 + 582 5.8100000000000E+00 2.4987936925770E-03 2.4988161207993E-03 7.4954309800923E-11 + 583 5.8200000000000E+00 2.4682790893520E-03 2.4683010838557E-03 7.1419567665503E-11 + 584 5.8300000000000E+00 2.4381548924024E-03 2.4381764604634E-03 6.8051851865615E-11 + 585 5.8400000000000E+00 2.4084158586847E-03 2.4084370074637E-03 6.4843253132151E-11 + 586 5.8500000000000E+00 2.3790568185987E-03 2.3790775551438E-03 6.1786237683452E-11 + 587 5.8600000000000E+00 2.3500726749326E-03 2.3500930061804E-03 5.8873629174466E-11 + 588 5.8700000000000E+00 2.3214584018222E-03 2.3214783345997E-03 5.6098591682435E-11 + 589 5.8800000000000E+00 2.2932090437262E-03 2.2932285847525E-03 5.3454613760515E-11 + 590 5.8900000000000E+00 2.2653197144149E-03 2.2653388703030E-03 5.0935492801091E-11 + 591 5.9000000000000E+00 2.2377855959746E-03 2.2378043732327E-03 4.8535320344618E-11 + 592 5.9100000000000E+00 2.2106019378254E-03 2.2106203428590E-03 4.6248468155153E-11 + 593 5.9200000000000E+00 2.1837640557537E-03 2.1837820948666E-03 4.4069574981227E-11 + 594 5.9300000000000E+00 2.1572673309583E-03 2.1572850103546E-03 4.1993533718173E-11 + 595 5.9400000000000E+00 2.1311072091099E-03 2.1311245348954E-03 4.0015479323932E-11 + 596 5.9500000000000E+00 2.1052791994252E-03 2.1052961776089E-03 3.8130777489284E-11 + 597 5.9600000000000E+00 2.0797788737534E-03 2.0797955102490E-03 3.6335013540777E-11 + 598 5.9700000000000E+00 2.0546018656759E-03 2.0546181663032E-03 3.4623981991853E-11 + 599 5.9800000000000E+00 2.0297438696194E-03 2.0297598401058E-03 3.2993676630505E-11 + 600 5.9900000000000E+00 2.0052006399817E-03 2.0052162859638E-03 3.1440281154550E-11 + +# +#ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) +#scalar-relativistic version 4.0.1 06/04/2019 +# +#While it is not required under the terms of the GNU GPL, it is +#suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) +#in any publication utilizing these pseudopotentials. +# +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Al 13.00 3 2 4 psp8 +# +# n l f + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 1.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 2 +# +# l, rc, ep, ncon, nbas, qcut + 0 1.92000 -0.28491 4 8 5.00000 + 1 1.94000 -0.09967 4 8 6.50000 + 2 1.94000 0.05000 4 8 7.20000 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.82255 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 2.80000 + 1 2 2.80000 + 2 2 1.50000 +# +# MODEL CORE CHARGE +# icmod, fcfact, rcfact + 3 5.00000 1.30000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -12.00 12.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.0000 0.0100 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + +# *********************************************************************************************** # +# Copyright (c) 2022 Material Physics & Mechanics Group, Georgia Tech # +# Distributed under GNU General Public License 3 (GPL) (https://www.gnu.org/licenses/) # +# Mostafa Faghih Shojaei, John E. Pask, Andrew J. Medford, and Phanish Suryanarayana. # +# "Soft and transferable pseudopotentials from multi-objective optimization." # +# Computer Physics Communications 283 (2023): 108594. (https://doi.org/10.1016/j.cpc.2022.108594) # +# Acknowledgment: U.S. Department of Energy (DOE), Office of Science (SC): DE-SC0019410 # +# *********************************************************************************************** # +# Ecut (1e-3 Ha/atom accuracy): 9 Ha # +# Ecut (1e-4 Ha/atom accuracy): 14 Ha # +# Mesh size (1e-3 Ha/atom accuracy, 12th order FD): 0.51 Bohr # +# Mesh size (1e-4 Ha/atom accuracy, 12th order FD): 0.41 Bohr # +# These are estimates. Actual spacing should always be determined by refining the mesh # +# (or equivalently increasing Ecut) until desired error is achieved. # +# *********************************************************************************************** # + + diff --git a/tests/outputs/Al_socket_volchange.sparc/single-points/sp_image06/SPARC.inpt b/tests/outputs/Al_socket_volchange.sparc/single-points/sp_image06/SPARC.inpt new file mode 100644 index 00000000..7515aba9 --- /dev/null +++ b/tests/outputs/Al_socket_volchange.sparc/single-points/sp_image06/SPARC.inpt @@ -0,0 +1,20 @@ +# Input File Generated By SPARC ASE Calculator + +LATVEC: +7.57685690154316 0.00000000000000 0.00000000000000 +0.00000000000000 7.57685690154316 0.00000000000000 +0.00000000000000 0.00000000000000 7.57685690154316 +LATVEC_SCALE: 1.00000000000000 1.00000000000000 1.00000000000000 +BC: P P P +EXCHANGE_CORRELATION: GGA_PBE +FD_GRID: 15 15 15 +KPOINT_GRID: 1 1 1 +PRECOND_KERKER_THRESH: 0.00000000000000 +ELEC_TEMP_TYPE: Fermi-Dirac +ELEC_TEMP: 300.00000000000000 +MIXING_PARAMETER: 1.00000000000000 +TOL_SCF: 0.00100000000000 +RELAX_FLAG: 0 +CALC_STRESS: 1 +PRINT_ATOMS: 1 +PRINT_FORCES: 1 diff --git a/tests/outputs/Al_socket_volchange.sparc/single-points/sp_image06/SPARC.ion b/tests/outputs/Al_socket_volchange.sparc/single-points/sp_image06/SPARC.ion new file mode 100644 index 00000000..292a2fce --- /dev/null +++ b/tests/outputs/Al_socket_volchange.sparc/single-points/sp_image06/SPARC.ion @@ -0,0 +1,15 @@ +# Ion File Generated by SPARC ASE Calculator +# +# ASE-SORT: +# 0 1 2 3 +# END ASE-SORT + +ATOM_TYPE: Al +N_TYPE_ATOM: 4 +PSEUDO_POT: 13_Al_3_1.9_1.9_pbe_n_v1.0.psp8 +COORD: +-0.05832938958648 0.13638415826853 0.04075054176378 +-0.16820468848862 3.32319434847749 3.95928218142642 +3.99928278584834 -0.28326093157844 4.09511175831219 +3.70800271465139 4.28069601250493 0.11259064365630 + diff --git a/tests/outputs/Al_socket_volchange.sparc/single-points/sp_image06/SPARC.out b/tests/outputs/Al_socket_volchange.sparc/single-points/sp_image06/SPARC.out new file mode 100644 index 00000000..6fa86c1f --- /dev/null +++ b/tests/outputs/Al_socket_volchange.sparc/single-points/sp_image06/SPARC.out @@ -0,0 +1,135 @@ +*************************************************************************** +* SPARC (version Oct 31, 2023) * +* Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * +* Distributed under GNU General Public License 3 (GPL) * +* Start time: Thu Jan 18 08:03:31 2024 * +*************************************************************************** + Input parameters +*************************************************************************** +LATVEC_SCALE: 1 1 1 +LATVEC: +7.576856901543160 0.000000000000000 0.000000000000000 +0.000000000000000 7.576856901543160 0.000000000000000 +0.000000000000000 0.000000000000000 7.576856901543160 +FD_GRID: 15 15 15 +FD_ORDER: 12 +BC: P P P +KPOINT_GRID: 1 1 1 +KPOINT_SHIFT: 0 0 0 +SPIN_TYP: 0 +ELEC_TEMP_TYPE: Fermi-Dirac +SMEARING: 0.000950043469 +EXCHANGE_CORRELATION: GGA_PBE +NSTATES: 12 +CHEB_DEGREE: 17 +CHEFSI_BOUND_FLAG: 0 +CALC_STRESS: 1 +MAXIT_SCF: 100 +MINIT_SCF: 2 +MAXIT_POISSON: 3000 +TOL_SCF: 1.00E-03 +POISSON_SOLVER: AAR +TOL_POISSON: 1.00E-05 +TOL_LANCZOS: 1.00E-02 +TOL_PSEUDOCHARGE: 1.00E-06 +MIXING_VARIABLE: density +MIXING_PRECOND: kerker +TOL_PRECOND: 2.55E-04 +PRECOND_KERKER_KTF: 1 +PRECOND_KERKER_THRESH: 0 +MIXING_PARAMETER: 1 +MIXING_HISTORY: 7 +PULAY_FREQUENCY: 1 +PULAY_RESTART: 0 +REFERENCE_CUTOFF: 0.5 +RHO_TRIGGER: 4 +NUM_CHEFSI: 1 +FIX_RAND: 0 +VERBOSITY: 1 +PRINT_FORCES: 1 +PRINT_ATOMS: 1 +PRINT_EIGEN: 0 +PRINT_DENSITY: 0 +PRINT_ENERGY_DENSITY: 0 +OUTPUT_FILE: SPARC +*************************************************************************** + Cell +*************************************************************************** +Lattice vectors (Bohr): +7.576856901543160 0.000000000000000 0.000000000000000 +0.000000000000000 7.576856901543160 0.000000000000000 +0.000000000000000 0.000000000000000 7.576856901543160 +Volume: 4.3497796325E+02 (Bohr^3) +Density: 2.4811867064E-01 (amu/Bohr^3), 2.7803863277E+00 (g/cc) +*************************************************************************** + Parallelization +*************************************************************************** +NP_SPIN_PARAL: 1 +NP_KPOINT_PARAL: 1 +NP_BAND_PARAL: 2 +NP_DOMAIN_PARAL: 1 1 1 +NP_DOMAIN_PHI_PARAL: 1 1 2 +EIG_SERIAL_MAXNS: 1500 +*************************************************************************** + Initialization +*************************************************************************** +Number of processors : 2 +Mesh spacing : 0.505124 (Bohr) +Number of symmetry adapted k-points: 1 +Output printed to : SPARC.out +Total number of atom types : 1 +Total number of atoms : 4 +Total number of electrons : 12 +Atom type 1 (valence electrons) : Al 3 +Pseudopotential : 13_Al_3_1.9_1.9_pbe_n_v1.0.psp8 +Atomic mass : 26.9815385 +Pseudocharge radii of atom type 1 : 7.07 7.07 7.07 (x, y, z dir) +Number of atoms of type 1 : 4 +Estimated total memory usage : 3.01 MB +Estimated memory per processor : 1.50 MB +=================================================================== + Self Consistent Field (SCF#1) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.2605458078E+00 2.146E-01 0.020 +2 -2.2621573480E+00 2.408E-01 0.007 +3 -2.2594786828E+00 1.180E-01 0.007 +4 -2.2591357769E+00 7.120E-02 0.007 +5 -2.2590005980E+00 1.797E-02 0.006 +6 -2.2589859989E+00 9.970E-03 0.007 +7 -2.2589833120E+00 5.697E-03 0.006 +8 -2.2589804247E+00 1.799E-03 0.006 +9 -2.2589817326E+00 1.118E-03 0.006 +10 -2.2589811067E+00 4.398E-04 0.006 +Total number of SCF: 10 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.2589811067E+00 (Ha/atom) +Total free energy : -9.0359244267E+00 (Ha) +Band structure energy : 6.0207687273E-01 (Ha) +Exchange correlation energy : -4.4111801542E+00 (Ha) +Self and correction energy : -1.2498686849E+01 (Ha) +-Entropy*kb*T : -2.2238953722E-03 (Ha) +Fermi level : 1.3889647577E-01 (Ha) +RMS force : 1.3812018571E-02 (Ha/Bohr) +Maximum force : 2.0888778961E-02 (Ha/Bohr) +Time for force calculation : 0.016 (sec) +Pressure : 1.7489556735E+01 (GPa) +Maximum stress : 4.4874740031E+01 (GPa) +Time for stress calculation : 0.025 (sec) +*************************************************************************** + Timing info +*************************************************************************** +Total walltime : 0.204 sec +___________________________________________________________________________ + +*************************************************************************** +* Material Physics & Mechanics Group, Georgia Tech * +* PI: Phanish Suryanarayana * +* List of contributors: See the documentation * +* Citation: See README.md or the documentation for details * +* Acknowledgements: U.S. DOE SC (DE-SC0019410), U.S. DOE NNSA (ASC) * +* {Preliminary developments: U.S. NSF (1333500,1663244,1553212)} * +*************************************************************************** + diff --git a/tests/outputs/Al_socket_volchange.sparc/single-points/sp_image06/SPARC.static b/tests/outputs/Al_socket_volchange.sparc/single-points/sp_image06/SPARC.static new file mode 100644 index 00000000..72473901 --- /dev/null +++ b/tests/outputs/Al_socket_volchange.sparc/single-points/sp_image06/SPARC.static @@ -0,0 +1,18 @@ +*************************************************************************** + Atom positions +*************************************************************************** +Fractional coordinates of Al: + 0.9923016377 0.0180000969 0.0053782911 + 0.9778002026 0.4385980086 0.5225494203 + 0.5278287340 0.9626149820 0.5404763230 + 0.4893853431 0.5649698903 0.0148598086 +Total free energy (Ha): -9.035924426688817E+00 +Atomic forces (Ha/Bohr): + 5.5845432699E-03 2.7105682219E-03 1.0197450819E-02 + 8.5972146543E-03 5.2504361549E-03 -3.2509737736E-03 + -1.5552104596E-02 1.5480318661E-03 -1.3859174812E-02 + 1.3703466717E-03 -9.5090362429E-03 6.9126977664E-03 +Stress (GPa): + 1.7759555830E+01 -4.6546546866E-01 -6.3891690648E-01 + -4.6546546866E-01 -4.4874740031E+01 1.8066076363E+00 + -6.3891690648E-01 1.8066076363E+00 -2.5353486003E+01 diff --git a/tests/outputs/Al_socket_volchange.sparc/single-points/sp_image06/sparc.log b/tests/outputs/Al_socket_volchange.sparc/single-points/sp_image06/sparc.log new file mode 100644 index 00000000..cd537865 --- /dev/null +++ b/tests/outputs/Al_socket_volchange.sparc/single-points/sp_image06/sparc.log @@ -0,0 +1,1341 @@ + +******************************************************************************** +SPARC program started by SPARC-X-API at 2024-01-18T08:03:31.141519 +command: mpirun -n 2 --oversubscribe ../../../../lib/sparc -name SPARC + + +Creating SPARC_INPUT_MPI datatype took 0.013 ms +Initializing ... +Checking input arguments parsed by command line. + +Checking inputs parsed by commandline took 0.060 ms + +Set default values took 0.001 ms +Reading input file SPARC.inpt + +Reading input file took 4.154 ms +Reading ion file SPARC.ion +Number of atom types : 1. +Total number of atoms: 4. + +Time for finding element is 0.000 ms +Element type for atom_type Al is Al +Default atomic mass for Al is 26.981538 +pseudo_dir # 1 = 13_Al_3_1.9_1.9_pbe_n_v1.0.psp8 + +Reading ion file took 3.337 ms +Reading pseudopotential (PSP) file. +Reading pseudopotential: 13_Al_3_1.9_1.9_pbe_n_v1.0.psp8 +Input element type: Al +pspcod = 8, pspxc = 11 + +fchrg = 5.00000000 > 0.0 (icmod != 0) +This pseudopotential contains non-linear core correction. + +fchrg = 5.000000, READING MODEL CORE CHARGE! + +l = 0, r_core read 1.92652, change to rmax where |UdV| < 1E-8, 1.94000. +l = 1, r_core read 1.94971, change to rmax where |UdV| < 1E-8, 1.96000. +l = 2, r_core read 1.94971, change to rmax where |UdV| < 1E-8, 1.96000. + +Reading pseudopotential file took 4.792 ms + +Freeing SPARC_INPUT_MPI datatype took 0.001 ms +Broadcasting Atom info. using MPI_Pack & MPI_Unpack in SPARC took 0.037 ms +XC GGA_PBE decomposition: +ixc: 2 3 0 0, with option 1 1 +isgradient 1, usefock: 0 +spin_typ: 0, SOC_flag: 0, Nspin: 1, Nspinor: 1, Nspinor_eig 1, occfac 2.00 +Nspdentd: 1, Nspdend: 1, Nspden: 1, Nmag: 0 + +Checking existence of (0) out file(s) took 0.813 ms + + +CELL_TYP: 0 + + +Range: + 7.576857 7.576857 7.576857 + +COORD AFTER MAPPING: + 7.518528 0.136384 0.040751 + 7.408652 3.323194 3.959282 + 3.999283 7.293596 4.095112 + 3.708003 4.280696 0.112591 + +Max eigenvalue of -0.5*Lap is 40.7081712215438, time taken: 0.028 ms +h_eff = 0.51, npl = 17 +[k1_red,k2_red,k3_red] = 0.0000 0.0000 0.0000 +After symmetry reduction, Nkpts_sym = 1 +k1[ 0]: 0.0000, k2[ 0]: 0.0000, k3[ 0]: 0.0000, kptwt[ 0]: 1.000 + +rank = 0, Copying data from SPARC_Input into SPARC & set up subcomm took 1.829 ms +Set up communicators. + +--set up spincomm took 0.030 ms + +--set up kptcomm took 0.005 ms + + kpt_topo #0, kptcomm topology dims = {1, 1, 2}, nodes/proc = {15.00,15.00,7.50} + +--set up bandcomm took 0.005 ms +rank = 0, dmcomm dims = {1, 1, 1} +gridsizes = [15, 15, 15], Nstates = 12, dmcomm dims = [1, 1, 1] + +--set up dmcomm took 0.005 ms + +--set up blacscomm took 0.005 ms +rank = 0, size_blacscomm = 2, ScaLAPACK topology Dims = (2, 1) +nproc = 2, size_blacscomm = 2 = dims[0] * dims[1] = (2, 1) +rank = 0, my blacs rank = 0, BLCYC size (3375, 6), actual size (3375, 6) +rank = 0, mb = nb = 12, mbQ = nbQ = 64 +rank = 0, nr_Hp = 12, nc_Hp = 12 +======================================================================== +Poisson domain decomposition:np total = 2, {Nx, Ny, Nz} = {15, 15, 15} +nproc used = 2 = {1, 1, 2}, nodes/proc = {15.00, 15.00, 7.50} + + +--set up dmcomm_phi took 0.018 ms +======Set_D2D_Target: find receivers in each process (c_ndgrid) in send_comm took 0.000 ms +======Set_D2D_Target: Gather and Scatter receivers in send_comm took 0.003 ms + +----------------------------------------------- +Parallelization summary +Total number of processors: 2 +----------------------------------------------- +== Psi domain == +Total number of processors used for Psi domain: 2 +npspin : 1 +# of spin per spincomm : 1 +npkpt : 1 +# of k-points per kptcomm : 1 +npband : 2 +# of bands per bandcomm : 6 +npdomain: 1 +Embeded Cartesian topology dims: (1,1,1) +# of FD-grid points per processor: 3375 = (15,15,15) +----------------------------------------------- +== Phi domain == +Total number of processors used for Phi domain: 2 +Embeded Cartesian topology dims: (1,1,2) +# of FD-grid points per processor: 1800 = (15,15,8) +----------------------------------------------- + +Calculate_SplineDerivRadFun took 0.061 ms +Rbmax_x = 15.051238, Rbmax_y = 15.051238, Rbmax_z = 15.051238 +rlen_ex = 74088, nxp = 42, nyp = 42, nzp = 42 +time spent on qsort: 0.196 ms. +time spent on vectorized spline interp: 0.353 ms. +Z = 3,rb_x = 8.505619,rb_y = 8.505619,rb_z = 8.505619,error = 2.045E-09,Bint = -3.0000000020450 +Z = 3,rb_x = 5.232809,rb_y = 5.232809,rb_z = 5.232809,error = 6.229E-06,Bint = -3.0000062289693 +Z = 3,rb_x = 6.869214,rb_y = 6.869214,rb_z = 6.869214,error = 6.121E-07,Bint = -2.9999993879061 +Z = 3,rb_x = 6.051012,rb_y = 6.051012,rb_z = 6.051012,error = 1.065E-05,Bint = -2.9999893451554 +Z = 3,rb_x = 6.460113,rb_y = 6.460113,rb_z = 6.460113,error = 3.724E-06,Bint = -3.0000037240686 +dx = 0.505124, dy = 0.505124, dz = 0.505124, Ncube_x = 14, Ncube_y = 14, Ncube_z = 14 +ityp = 0, converged in 5 iters, err_cur = 6.12E-07, TOL = 1.00E-06, rb = {6.869214, 6.869214, 6.869214}, after proj to grid rb = {7.071733, 7.071733, 7.071733} +time for finding rb using bisection: 0.285 ms. + +Calculating rb for all atom types took 0.878 ms +---------------------- +Estimated memory usage +Total: 3.01 MB +orbitals : 2.01 MB +global sized vectors : 738.28 kB +subspace matrices : 3.38 kB +others : 279.83 kB +---------------------------------------------- +Estimated memory usage per processor: 1.50 MB +SocketSCFCOUNT is 0 +Start ground-state calculation. + +Computing nearest neighbor distance (5.002 Bohr) takes 0.001 ms + +WARNING: REFERENCE_CUFOFF (0.500000 Bohr) < MESH_SPACING (dx 0.505124 Bohr, dy 0.505124 Bohr, dz 0.505124 Bohr) in SCF#1 +Calculating electron density ... +Finding atoms that influence the local process domain ... + +Finding influencing atoms took 0.003 ms +Calculating pseudocharge density ... +the global sum of int_b = -12.0000007169979, sum_int_rho = 11.6714607365482 +PosCharge = 12.000000716998, NegCharge = -11.671460736548, scal_fac = 1.028149002757 +After scaling, int_rho = 12.0000007169979, PosCharge + NegCharge - NetCharge = 1.243e-14 +--Calculate Vref took 0.360 ms +--Calculate rho_guess took 2.112 ms + + integral of b = -12.0000007169979, + int{b} + Nelectron + NetCharge = -7.170e-07, + Esc = -12.4986868494485, + MPI_Allreduce took 0.013 ms + +Calculating b & b_ref took 5.046 ms +Finding atoms that has nonlocal influence on the local process domain ... +rank = 0, time for nonlocal influencing atoms: 0.019 ms + +Finding nonlocal influencing atoms in psi-domain took 0.026 ms +Calculate nonlocal projectors ... +rank = 0, Time for spherical harmonics: 0.021 ms + +Calculating nonlocal projectors in psi-domain took 0.067 ms +Finding atoms that has nonlocal influence on the local process domain ... +rank = 0, time for nonlocal influencing atoms: 0.008 ms + +Finding nonlocal influencing atoms in kptcomm_topo took 0.018 ms +Calculate nonlocal projectors ... +rank = 0, Time for spherical harmonics: 0.011 ms + +Calculating nonlocal projectors in kptcomm_topo took 0.036 ms +Initializing Kohn-Sham orbitals ... +Finished setting random orbitals. Time taken: 0.184 ms +Initializing electron density ... +Start SCF calculation ... +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000071699789, int_rho = 12.00000071699788, int_b + int_rho = -1.243e-14, checking this took 0.004 ms +2-norm of RHS = 36.1972580992867, which took 0.005 ms + +iter_count = 60, r_2norm = 2.668e-04, tol*||rhs|| = 3.620e-04 + +Anderson update took 0.806 ms, out of which F'*F took 0.192 ms; b-Ax took 1.238 ms, out of which Lap took 1.206 ms +Solving Poisson took 2.450 ms +rank = 0, XC calculation took 0.227 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.011 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.035 ms +rank = 0, Veff calculation and Bcast (non-blocking) took 0.069 ms +------------- +SCF iter 1 +------------- + +Time for setting up initial guess for Lanczos: 0.020 ms + +Start Lanczos algorithm ... +Wait for veff to be bcasted took 0.000 ms +rank = 0, One H*x took 0.034 ms + Lanczos iter 13, eigmin = -0.220998809, eigmax = 40.395261109, err_eigmin = 3.082e-04, err_eigmax = 9.867e-03, taking 0.580 ms. +rank = 0, Lanczos took 0.585 ms, eigmin = -0.220998808719, eigmax = 40.799213720068 + + Chebfilt 1, in Chebyshev filtering, lambda_cutoff = 20.239107, lowerbound = -0.320999, upperbound = 40.799214 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 3.211 ms +rank = 0, Distribute orbital to block cyclic format took 0.118 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.197 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.434 ms +rank = 0, finding HY took 0.192 ms +rank = 0, distributing HY into block cyclic form took 0.073 ms +rank = 0, finding Y'*HY took 0.028 ms +Rank 0, Project_Hamiltonian used 0.754 ms +Total time for projection: 0.757 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.198 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.054 ms +rank = 0, Solve_Generalized_EigenProblem used 0.260 ms + first calculated eigval = 0.503036615002638 + last calculated eigval = 1.573181345269620 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = 0.50303661500264 +lambda[ 2] = 0.75739529944337 +lambda[ 3] = 0.83028345588502 +lambda[ 4] = 0.85614068582046 +lambda[ 5] = 0.99263088796118 +lambda[ 6] = 1.00196761207556 +lambda[ 7] = 1.14494397530492 +lambda[ 8] = 1.23140287428284 +lambda[ 9] = 1.32698533663118 +lambda[ 10] = 1.36201722385819 +lambda[ 11] = 1.53251698143133 +lambda[ 12] = 1.57318134526962 +==subpsace eigenproblem: bcast eigvals took 0.001 ms +Total time for solving subspace eigenvalue problem: 0.263 ms +rank = 0, subspace rotation using ScaLAPACK took 0.021 ms +rank = 0, Distributing orbital back into band + domain format took 0.033 ms +rank = 0, Subspace_Rotation used 0.056 ms + +Total time for subspace rotation: 0.057 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.043 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 1.130844057380 calculate fermi energy took 0.054 ms + + Chebfilt 2, in Chebyshev filtering, lambda_cutoff = 1.673181, lowerbound = -0.320999, upperbound = 40.799214 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 3.272 ms +rank = 0, Distribute orbital to block cyclic format took 0.040 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.025 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.067 ms +rank = 0, finding HY took 0.155 ms +rank = 0, distributing HY into block cyclic form took 0.046 ms +rank = 0, finding Y'*HY took 0.023 ms +Rank 0, Project_Hamiltonian used 0.309 ms +Total time for projection: 0.310 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.025 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.081 ms +rank = 0, Solve_Generalized_EigenProblem used 0.117 ms + first calculated eigval = -0.153955799756633 + last calculated eigval = 0.621158908902741 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.15395579975663 +lambda[ 2] = 0.08818646830229 +lambda[ 3] = 0.11549834952863 +lambda[ 4] = 0.15336680787939 +lambda[ 5] = 0.22135619184107 +lambda[ 6] = 0.27660051679322 +lambda[ 7] = 0.34313082004354 +lambda[ 8] = 0.40745568630141 +lambda[ 9] = 0.42163275278872 +lambda[ 10] = 0.46018642205405 +lambda[ 11] = 0.51726385132301 +lambda[ 12] = 0.62115890890274 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.119 ms +rank = 0, subspace rotation using ScaLAPACK took 0.021 ms +rank = 0, Distributing orbital back into band + domain format took 0.036 ms +rank = 0, Subspace_Rotation used 0.059 ms + +Total time for subspace rotation: 0.060 ms +collect_all_lambda took: 0.000 ms +Calculate Efermi locally took: 0.003 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.329030902118 calculate fermi energy took 0.005 ms + + Chebfilt 3, in Chebyshev filtering, lambda_cutoff = 0.721159, lowerbound = -0.320999, upperbound = 40.799214 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 3.549 ms +rank = 0, Distribute orbital to block cyclic format took 0.035 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.025 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.073 ms +rank = 0, finding HY took 0.184 ms +rank = 0, distributing HY into block cyclic form took 0.034 ms +rank = 0, finding Y'*HY took 0.024 ms +Rank 0, Project_Hamiltonian used 0.348 ms +Total time for projection: 0.349 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.022 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.032 ms +rank = 0, Solve_Generalized_EigenProblem used 0.066 ms + first calculated eigval = -0.220313748359047 + last calculated eigval = 0.453853768981277 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22031374835905 +lambda[ 2] = 0.07477754956466 +lambda[ 3] = 0.08559348767953 +lambda[ 4] = 0.10876574369495 +lambda[ 5] = 0.13510778580295 +lambda[ 6] = 0.14514753462000 +lambda[ 7] = 0.18629884371814 +lambda[ 8] = 0.38273633603792 +lambda[ 9] = 0.39165497547923 +lambda[ 10] = 0.40675352690077 +lambda[ 11] = 0.43544869171097 +lambda[ 12] = 0.45385376898128 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.173 ms +rank = 0, subspace rotation using ScaLAPACK took 0.021 ms +rank = 0, Distributing orbital back into band + domain format took 0.031 ms +rank = 0, Subspace_Rotation used 0.059 ms + +Total time for subspace rotation: 0.060 ms +collect_all_lambda took: 0.000 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.172198926935 calculate fermi energy took 0.005 ms + + Chebfilt 4, in Chebyshev filtering, lambda_cutoff = 0.553854, lowerbound = -0.320999, upperbound = 40.799214 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 3.149 ms +rank = 0, Distribute orbital to block cyclic format took 0.035 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.024 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.071 ms +rank = 0, finding HY took 0.184 ms +rank = 0, distributing HY into block cyclic form took 0.031 ms +rank = 0, finding Y'*HY took 0.024 ms +Rank 0, Project_Hamiltonian used 0.327 ms +Total time for projection: 0.328 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.018 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.060 ms +rank = 0, Solve_Generalized_EigenProblem used 0.086 ms + first calculated eigval = -0.221931545598009 + last calculated eigval = 0.431148800765858 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22193154559801 +lambda[ 2] = 0.07422767756174 +lambda[ 3] = 0.08352292131232 +lambda[ 4] = 0.08779672925841 +lambda[ 5] = 0.13005300571362 +lambda[ 6] = 0.13859723643349 +lambda[ 7] = 0.14732450443220 +lambda[ 8] = 0.37371554446188 +lambda[ 9] = 0.38387681319977 +lambda[ 10] = 0.40203698631175 +lambda[ 11] = 0.41966672064586 +lambda[ 12] = 0.43114880076586 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.088 ms +rank = 0, subspace rotation using ScaLAPACK took 0.020 ms +rank = 0, Distributing orbital back into band + domain format took 0.028 ms +rank = 0, Subspace_Rotation used 0.061 ms + +Total time for subspace rotation: 0.062 ms +collect_all_lambda took: 0.000 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.142960947799 calculate fermi energy took 0.004 ms +rank = 0, --- Calculate rho: sum over local bands took 0.005 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.011 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.005 ms +rank = 0, Calculating density and magnetization took 16.669 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.008 ms +rank = 0, Transfering density and magnetization took 0.008 ms +Etot = -9.042183231355 +Eband = 0.584707080998 +E1 = 2.830680958577 +E2 = -0.072923257296 +E3 = -4.407403659229 +Exc = -4.438998136200 +Esc = -12.498686849449 +Entropy = -0.000213201806 +dE = 0.000e+00, dEband = 1.462e-01 +rank = 0, Calculating/Estimating energy took 0.032 ms, Etot = -9.042183231, dEtot = 2.261e+00, dEband = 1.462e-01 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.9611413008840, which took 0.003 ms + +iter_count = 30, r_2norm = 2.429e-04, tol*||rhs|| = 2.452e-04 + +Anderson update took 0.191 ms, out of which F'*F took 0.151 ms; b-Ax took 0.650 ms, out of which Lap took 0.634 ms +rank = 0, Mixing (+ precond) took 1.080 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000071699789, int_rho = 12.00000071699788, int_b + int_rho = -8.882e-15, checking this took 0.002 ms +2-norm of RHS = 37.5491779706152, which took 0.003 ms + +iter_count = 42, r_2norm = 2.637e-04, tol*||rhs|| = 3.755e-04 + +Anderson update took 0.265 ms, out of which F'*F took 0.131 ms; b-Ax took 0.970 ms, out of which Lap took 0.947 ms +Solving Poisson took 1.533 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.006 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.005 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.021 ms + +This SCF took 19.585 ms, scf error = 2.146e-01 +------------- +SCF iter 2 +------------- + + Chebfilt 5, in Chebyshev filtering, lambda_cutoff = 0.531149, lowerbound = -0.221932, upperbound = 40.799214 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 2.966 ms +rank = 0, Distribute orbital to block cyclic format took 0.042 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.025 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.077 ms +rank = 0, finding HY took 0.155 ms +rank = 0, distributing HY into block cyclic form took 0.053 ms +rank = 0, finding Y'*HY took 0.033 ms +Rank 0, Project_Hamiltonian used 0.338 ms +Total time for projection: 0.339 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.023 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.038 ms +rank = 0, Solve_Generalized_EigenProblem used 0.076 ms + first calculated eigval = -0.219994292491367 + last calculated eigval = 0.422369379903378 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.21999429249137 +lambda[ 2] = 0.08150028735771 +lambda[ 3] = 0.08528137950129 +lambda[ 4] = 0.08794290218530 +lambda[ 5] = 0.13009316100388 +lambda[ 6] = 0.13484385689209 +lambda[ 7] = 0.14505836955646 +lambda[ 8] = 0.37107449028322 +lambda[ 9] = 0.38292686124568 +lambda[ 10] = 0.39974559683827 +lambda[ 11] = 0.41222615730275 +lambda[ 12] = 0.42236937990338 +==subpsace eigenproblem: bcast eigvals took 0.001 ms +Total time for solving subspace eigenvalue problem: 0.078 ms +rank = 0, subspace rotation using ScaLAPACK took 0.020 ms +rank = 0, Distributing orbital back into band + domain format took 0.028 ms +rank = 0, Subspace_Rotation used 0.122 ms + +Total time for subspace rotation: 0.126 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.003 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.139954367954 calculate fermi energy took 0.017 ms +rank = 0, --- Calculate rho: sum over local bands took 0.005 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.013 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.002 ms +rank = 0, Calculating density and magnetization took 3.603 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.007 ms +rank = 0, Transfering density and magnetization took 0.008 ms +Etot = -9.048629391946 +Eband = 0.599429394911 +E1 = 2.914440937177 +E2 = 0.046637543141 +E3 = -4.408865972973 +Exc = -4.425928996210 +Esc = -12.498686849449 +Entropy = -0.000112308208 +dE = 0.000e+00, dEband = 3.681e-03 +rank = 0, Calculating/Estimating energy took 0.045 ms, Etot = -9.048629392, dEtot = 1.612e-03, dEband = 3.681e-03 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.5518700020812, which took 0.004 ms + +iter_count = 36, r_2norm = 5.032e-05, tol*||rhs|| = 1.408e-04 + +Anderson update took 0.247 ms, out of which F'*F took 0.115 ms; b-Ax took 0.747 ms, out of which Lap took 0.728 ms +rank = 0, Mixing (+ precond) took 1.368 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000071699789, int_rho = 12.00000071699787, int_b + int_rho = -1.776e-14, checking this took 0.002 ms +2-norm of RHS = 37.7138189815288, which took 0.005 ms + +iter_count = 42, r_2norm = 9.274e-05, tol*||rhs|| = 3.771e-04 + +Anderson update took 0.255 ms, out of which F'*F took 0.131 ms; b-Ax took 0.848 ms, out of which Lap took 0.825 ms +Solving Poisson took 1.281 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.030 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.004 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.056 ms + +This SCF took 6.600 ms, scf error = 2.408e-01 +------------- +SCF iter 3 +------------- + + Chebfilt 6, in Chebyshev filtering, lambda_cutoff = 0.522369, lowerbound = -0.219994, upperbound = 40.799214 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 3.164 ms +rank = 0, Distribute orbital to block cyclic format took 0.049 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.026 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.084 ms +rank = 0, finding HY took 0.156 ms +rank = 0, distributing HY into block cyclic form took 0.037 ms +rank = 0, finding Y'*HY took 0.023 ms +Rank 0, Project_Hamiltonian used 0.319 ms +Total time for projection: 0.320 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.025 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.097 ms +rank = 0, Solve_Generalized_EigenProblem used 0.136 ms + first calculated eigval = -0.220410223217235 + last calculated eigval = 0.414948065983157 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22041022321724 +lambda[ 2] = 0.08016800928488 +lambda[ 3] = 0.08489969821000 +lambda[ 4] = 0.08736770570472 +lambda[ 5] = 0.13082966895797 +lambda[ 6] = 0.13680179620014 +lambda[ 7] = 0.14132913270770 +lambda[ 8] = 0.36290878787184 +lambda[ 9] = 0.37933577384639 +lambda[ 10] = 0.39587206315873 +lambda[ 11] = 0.41316120100067 +lambda[ 12] = 0.41494806598316 +==subpsace eigenproblem: bcast eigvals took 0.001 ms +Total time for solving subspace eigenvalue problem: 0.138 ms +rank = 0, subspace rotation using ScaLAPACK took 0.022 ms +rank = 0, Distributing orbital back into band + domain format took 0.031 ms +rank = 0, Subspace_Rotation used 0.063 ms + +Total time for subspace rotation: 0.064 ms +collect_all_lambda took: 0.000 ms +Calculate Efermi locally took: 0.012 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.139066520546 calculate fermi energy took 0.014 ms +rank = 0, --- Calculate rho: sum over local bands took 0.005 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.007 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.005 ms +rank = 0, Calculating density and magnetization took 3.758 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.006 ms +rank = 0, Transfering density and magnetization took 0.014 ms +Etot = -9.037914731101 +Eband = 0.600081370745 +E1 = 2.934636082846 +E2 = 0.056219513430 +E3 = -4.399226493419 +Exc = -4.415848523978 +Esc = -12.498686849449 +Entropy = -0.001103791254 +dE = 0.000e+00, dEband = 1.630e-04 +rank = 0, Calculating/Estimating energy took 0.053 ms, Etot = -9.037914731, dEtot = 2.679e-03, dEband = 1.630e-04 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.2222683823092, which took 0.003 ms + +iter_count = 36, r_2norm = 2.570e-05, tol*||rhs|| = 5.671e-05 + +Anderson update took 0.214 ms, out of which F'*F took 0.112 ms; b-Ax took 0.810 ms, out of which Lap took 0.791 ms +rank = 0, Mixing (+ precond) took 1.324 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000071699789, int_rho = 12.00000071699788, int_b + int_rho = -1.421e-14, checking this took 0.002 ms +2-norm of RHS = 37.8989221119539, which took 0.003 ms + +iter_count = 36, r_2norm = 2.540e-04, tol*||rhs|| = 3.790e-04 + +Anderson update took 0.320 ms, out of which F'*F took 0.112 ms; b-Ax took 0.770 ms, out of which Lap took 0.753 ms +Solving Poisson took 1.250 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.006 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.004 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.020 ms + +This SCF took 6.631 ms, scf error = 1.180e-01 +------------- +SCF iter 4 +------------- + + Chebfilt 7, in Chebyshev filtering, lambda_cutoff = 0.514948, lowerbound = -0.220410, upperbound = 40.799214 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 3.065 ms +rank = 0, Distribute orbital to block cyclic format took 0.047 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.026 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.079 ms +rank = 0, finding HY took 0.154 ms +rank = 0, distributing HY into block cyclic form took 0.036 ms +rank = 0, finding Y'*HY took 0.023 ms +Rank 0, Project_Hamiltonian used 0.318 ms +Total time for projection: 0.319 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.022 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.037 ms +rank = 0, Solve_Generalized_EigenProblem used 0.061 ms + first calculated eigval = -0.220505548030171 + last calculated eigval = 0.413642077535373 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22050554803017 +lambda[ 2] = 0.08029011571168 +lambda[ 3] = 0.08468672945911 +lambda[ 4] = 0.08729400843707 +lambda[ 5] = 0.13052792396781 +lambda[ 6] = 0.13785284268832 +lambda[ 7] = 0.14025525767142 +lambda[ 8] = 0.35911913588192 +lambda[ 9] = 0.37900680381017 +lambda[ 10] = 0.39329007050771 +lambda[ 11] = 0.41168649819189 +lambda[ 12] = 0.41364207753537 +==subpsace eigenproblem: bcast eigvals took 0.001 ms +Total time for solving subspace eigenvalue problem: 0.063 ms +rank = 0, subspace rotation using ScaLAPACK took 0.020 ms +rank = 0, Distributing orbital back into band + domain format took 0.029 ms +rank = 0, Subspace_Rotation used 0.074 ms + +Total time for subspace rotation: 0.089 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.139054401204 calculate fermi energy took 0.045 ms +rank = 0, --- Calculate rho: sum over local bands took 0.005 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.010 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.005 ms +rank = 0, Calculating density and magnetization took 3.674 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.005 ms +rank = 0, Transfering density and magnetization took 0.006 ms +Etot = -9.036543107451 +Eband = 0.601352532943 +E1 = 2.949186484836 +E2 = 0.071962360099 +E3 = -4.398483518905 +Exc = -4.412910625493 +Esc = -12.498686849449 +Entropy = -0.002005809094 +dE = 0.000e+00, dEband = 3.178e-04 +rank = 0, Calculating/Estimating energy took 0.031 ms, Etot = -9.036543107, dEtot = 3.429e-04, dEband = 3.178e-04 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.1036226692315, which took 0.003 ms + +iter_count = 36, r_2norm = 1.066e-05, tol*||rhs|| = 2.644e-05 + +Anderson update took 0.228 ms, out of which F'*F took 0.199 ms; b-Ax took 0.914 ms, out of which Lap took 0.894 ms +rank = 0, Mixing (+ precond) took 1.452 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000071699789, int_rho = 12.00000071699788, int_b + int_rho = -1.066e-14, checking this took 0.002 ms +2-norm of RHS = 37.9889731033754, which took 0.003 ms + +iter_count = 36, r_2norm = 1.444e-04, tol*||rhs|| = 3.799e-04 + +Anderson update took 0.201 ms, out of which F'*F took 0.129 ms; b-Ax took 0.744 ms, out of which Lap took 0.728 ms +Solving Poisson took 1.110 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.006 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.004 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.019 ms + +This SCF took 6.521 ms, scf error = 7.120e-02 +------------- +SCF iter 5 +------------- + + Chebfilt 8, in Chebyshev filtering, lambda_cutoff = 0.513642, lowerbound = -0.220506, upperbound = 40.799214 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 3.003 ms +rank = 0, Distribute orbital to block cyclic format took 0.053 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.026 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.091 ms +rank = 0, finding HY took 0.173 ms +rank = 0, distributing HY into block cyclic form took 0.038 ms +rank = 0, finding Y'*HY took 0.023 ms +Rank 0, Project_Hamiltonian used 0.340 ms +Total time for projection: 0.341 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.027 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.046 ms +rank = 0, Solve_Generalized_EigenProblem used 0.086 ms + first calculated eigval = -0.220544568555264 + last calculated eigval = 0.412472108092833 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22054456855526 +lambda[ 2] = 0.08022817876241 +lambda[ 3] = 0.08458102340422 +lambda[ 4] = 0.08735044684612 +lambda[ 5] = 0.13054049695084 +lambda[ 6] = 0.13813612867387 +lambda[ 7] = 0.13987131482515 +lambda[ 8] = 0.35725963716589 +lambda[ 9] = 0.37782463069840 +lambda[ 10] = 0.39132214100423 +lambda[ 11] = 0.41004256267426 +lambda[ 12] = 0.41247210809283 +==subpsace eigenproblem: bcast eigvals took 0.001 ms +Total time for solving subspace eigenvalue problem: 0.088 ms +rank = 0, subspace rotation using ScaLAPACK took 0.021 ms +rank = 0, Distributing orbital back into band + domain format took 0.062 ms +rank = 0, Subspace_Rotation used 0.090 ms + +Total time for subspace rotation: 0.091 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.003 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.139004036873 calculate fermi energy took 0.005 ms +rank = 0, --- Calculate rho: sum over local bands took 0.005 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.007 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.004 ms +rank = 0, Calculating density and magnetization took 3.573 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.007 ms +rank = 0, Transfering density and magnetization took 0.007 ms +Etot = -9.036002392023 +Eband = 0.601579515760 +E1 = 2.956228794532 +E2 = 0.079533187271 +E3 = -4.398194089532 +Exc = -4.411506497033 +Esc = -12.498686849449 +Entropy = -0.002278258095 +dE = 0.000e+00, dEband = 5.675e-05 +rank = 0, Calculating/Estimating energy took 0.025 ms, Etot = -9.036002392, dEtot = 1.352e-04, dEband = 5.675e-05 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0461569035991, which took 0.003 ms + +iter_count = 36, r_2norm = 4.671e-06, tol*||rhs|| = 1.178e-05 + +Anderson update took 0.222 ms, out of which F'*F took 0.128 ms; b-Ax took 0.722 ms, out of which Lap took 0.704 ms +rank = 0, Mixing (+ precond) took 1.213 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000071699789, int_rho = 12.00000071699788, int_b + int_rho = -1.243e-14, checking this took 0.002 ms +2-norm of RHS = 38.0161894871213, which took 0.003 ms + +iter_count = 30, r_2norm = 2.446e-04, tol*||rhs|| = 3.802e-04 + +Anderson update took 0.176 ms, out of which F'*F took 0.174 ms; b-Ax took 0.686 ms, out of which Lap took 0.672 ms +Solving Poisson took 0.999 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.009 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.004 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.066 ms + +This SCF took 6.096 ms, scf error = 1.797e-02 +------------- +SCF iter 6 +------------- + + Chebfilt 9, in Chebyshev filtering, lambda_cutoff = 0.512472, lowerbound = -0.220545, upperbound = 40.799214 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 3.242 ms +rank = 0, Distribute orbital to block cyclic format took 0.057 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.029 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.146 ms +rank = 0, finding HY took 0.158 ms +rank = 0, distributing HY into block cyclic form took 0.045 ms +rank = 0, finding Y'*HY took 0.025 ms +Rank 0, Project_Hamiltonian used 0.403 ms +Total time for projection: 0.404 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.132 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.045 ms +rank = 0, Solve_Generalized_EigenProblem used 0.192 ms + first calculated eigval = -0.220536707415664 + last calculated eigval = 0.412040600786514 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22053670741566 +lambda[ 2] = 0.08019872369593 +lambda[ 3] = 0.08459868195793 +lambda[ 4] = 0.08737024310329 +lambda[ 5] = 0.13074942434999 +lambda[ 6] = 0.13791308822157 +lambda[ 7] = 0.13988325858158 +lambda[ 8] = 0.35640419085607 +lambda[ 9] = 0.37753027940481 +lambda[ 10] = 0.38987217355267 +lambda[ 11] = 0.40888545296896 +lambda[ 12] = 0.41204060078651 +==subpsace eigenproblem: bcast eigvals took 0.001 ms +Total time for solving subspace eigenvalue problem: 0.195 ms +rank = 0, subspace rotation using ScaLAPACK took 0.025 ms +rank = 0, Distributing orbital back into band + domain format took 0.032 ms +rank = 0, Subspace_Rotation used 0.146 ms + +Total time for subspace rotation: 0.209 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.138898636963 calculate fermi energy took 0.009 ms +rank = 0, --- Calculate rho: sum over local bands took 0.005 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.010 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.003 ms +rank = 0, Calculating density and magnetization took 4.157 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.007 ms +rank = 0, Transfering density and magnetization took 0.008 ms +Etot = -9.035943995480 +Eband = 0.601621465467 +E1 = 2.958070937656 +E2 = 0.081823501379 +E3 = -4.398118788521 +Exc = -4.411056762945 +Esc = -12.498686849449 +Entropy = -0.002188073352 +dE = 0.000e+00, dEband = 1.049e-05 +rank = 0, Calculating/Estimating energy took 0.049 ms, Etot = -9.035943995, dEtot = 1.460e-05, dEband = 1.049e-05 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0206294272564, which took 0.003 ms + +iter_count = 36, r_2norm = 2.051e-06, tol*||rhs|| = 5.264e-06 + +Anderson update took 0.266 ms, out of which F'*F took 0.158 ms; b-Ax took 0.964 ms, out of which Lap took 0.944 ms +rank = 0, Mixing (+ precond) took 1.515 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000071699789, int_rho = 12.00000071699788, int_b + int_rho = -1.421e-14, checking this took 0.003 ms +2-norm of RHS = 38.0353975978063, which took 0.003 ms + +iter_count = 30, r_2norm = 1.241e-04, tol*||rhs|| = 3.804e-04 + +Anderson update took 0.170 ms, out of which F'*F took 0.100 ms; b-Ax took 0.617 ms, out of which Lap took 0.603 ms +Solving Poisson took 0.937 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.006 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.004 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.016 ms + +This SCF took 6.933 ms, scf error = 9.970e-03 +------------- +SCF iter 7 +------------- + + Chebfilt 10, in Chebyshev filtering, lambda_cutoff = 0.512041, lowerbound = -0.220537, upperbound = 40.799214 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 2.987 ms +rank = 0, Distribute orbital to block cyclic format took 0.051 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.025 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.083 ms +rank = 0, finding HY took 0.175 ms +rank = 0, distributing HY into block cyclic form took 0.040 ms +rank = 0, finding Y'*HY took 0.023 ms +Rank 0, Project_Hamiltonian used 0.356 ms +Total time for projection: 0.357 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.022 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.047 ms +rank = 0, Solve_Generalized_EigenProblem used 0.081 ms + first calculated eigval = -0.220513497331675 + last calculated eigval = 0.411854047866143 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22051349733168 +lambda[ 2] = 0.08025824496916 +lambda[ 3] = 0.08461193016128 +lambda[ 4] = 0.08740432233838 +lambda[ 5] = 0.13078049946061 +lambda[ 6] = 0.13794410592528 +lambda[ 7] = 0.13983718200714 +lambda[ 8] = 0.35621092113358 +lambda[ 9] = 0.37716717306626 +lambda[ 10] = 0.38874660682439 +lambda[ 11] = 0.40798462166840 +lambda[ 12] = 0.41185404786614 +==subpsace eigenproblem: bcast eigvals took 0.001 ms +Total time for solving subspace eigenvalue problem: 0.083 ms +rank = 0, subspace rotation using ScaLAPACK took 0.020 ms +rank = 0, Distributing orbital back into band + domain format took 0.028 ms +rank = 0, Subspace_Rotation used 0.059 ms + +Total time for subspace rotation: 0.060 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.138891117615 calculate fermi energy took 0.005 ms +rank = 0, --- Calculate rho: sum over local bands took 0.005 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.008 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.002 ms +rank = 0, Calculating density and magnetization took 3.551 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.006 ms +rank = 0, Transfering density and magnetization took 0.007 ms +Etot = -9.035933248099 +Eband = 0.601995492309 +E1 = 2.959115897415 +E2 = 0.083524762358 +E3 = -4.398452063814 +Exc = -4.411066310581 +Esc = -12.498686849449 +Entropy = -0.002218779251 +dE = 0.000e+00, dEband = 9.351e-05 +rank = 0, Calculating/Estimating energy took 0.019 ms, Etot = -9.035933248, dEtot = 2.687e-06, dEband = 9.351e-05 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0064432291793, which took 0.003 ms + +iter_count = 36, r_2norm = 8.363e-07, tol*||rhs|| = 1.644e-06 + +Anderson update took 0.290 ms, out of which F'*F took 0.112 ms; b-Ax took 0.713 ms, out of which Lap took 0.695 ms +rank = 0, Mixing (+ precond) took 1.261 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000071699789, int_rho = 12.00000071699788, int_b + int_rho = -1.421e-14, checking this took 0.002 ms +2-norm of RHS = 38.0329082392677, which took 0.003 ms + +iter_count = 24, r_2norm = 1.721e-04, tol*||rhs|| = 3.803e-04 + +Anderson update took 0.139 ms, out of which F'*F took 0.074 ms; b-Ax took 0.554 ms, out of which Lap took 0.543 ms +Solving Poisson took 0.804 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.009 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.004 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.052 ms + +This SCF took 5.944 ms, scf error = 5.697e-03 +------------- +SCF iter 8 +------------- + + Chebfilt 11, in Chebyshev filtering, lambda_cutoff = 0.511854, lowerbound = -0.220513, upperbound = 40.799214 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 3.253 ms +rank = 0, Distribute orbital to block cyclic format took 0.054 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.026 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.094 ms +rank = 0, finding HY took 0.171 ms +rank = 0, distributing HY into block cyclic form took 0.040 ms +rank = 0, finding Y'*HY took 0.023 ms +Rank 0, Project_Hamiltonian used 0.342 ms +Total time for projection: 0.343 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.025 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.044 ms +rank = 0, Solve_Generalized_EigenProblem used 0.082 ms + first calculated eigval = -0.220509451611205 + last calculated eigval = 0.411548234504633 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22050945161121 +lambda[ 2] = 0.08026133766360 +lambda[ 3] = 0.08461739399292 +lambda[ 4] = 0.08740834781582 +lambda[ 5] = 0.13078147892589 +lambda[ 6] = 0.13795253649757 +lambda[ 7] = 0.13983552669494 +lambda[ 8] = 0.35607067111862 +lambda[ 9] = 0.37702334268309 +lambda[ 10] = 0.38789504479703 +lambda[ 11] = 0.40752217617509 +lambda[ 12] = 0.41154823450463 +==subpsace eigenproblem: bcast eigvals took 0.001 ms +Total time for solving subspace eigenvalue problem: 0.084 ms +rank = 0, subspace rotation using ScaLAPACK took 0.021 ms +rank = 0, Distributing orbital back into band + domain format took 0.029 ms +rank = 0, Subspace_Rotation used 0.057 ms + +Total time for subspace rotation: 0.058 ms +collect_all_lambda took: 0.000 ms +Calculate Efermi locally took: 0.003 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.138894502898 calculate fermi energy took 0.005 ms +rank = 0, --- Calculate rho: sum over local bands took 0.005 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.008 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.005 ms +rank = 0, Calculating density and magnetization took 3.821 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.006 ms +rank = 0, Transfering density and magnetization took 0.006 ms +Etot = -9.035921698958 +Eband = 0.602046062898 +E1 = 2.958858782967 +E2 = 0.083286953053 +E3 = -4.398499658643 +Exc = -4.411129677371 +Esc = -12.498686849449 +Entropy = -0.002222723594 +dE = 0.000e+00, dEband = 1.264e-05 +rank = 0, Calculating/Estimating energy took 0.021 ms, Etot = -9.035921699, dEtot = 2.887e-06, dEband = 1.264e-05 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0011203696254, which took 0.003 ms + +iter_count = 36, r_2norm = 2.067e-07, tol*||rhs|| = 2.859e-07 + +Anderson update took 0.208 ms, out of which F'*F took 0.119 ms; b-Ax took 0.798 ms, out of which Lap took 0.779 ms +rank = 0, Mixing (+ precond) took 1.293 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000071699789, int_rho = 12.00000071699788, int_b + int_rho = -8.882e-15, checking this took 0.002 ms +2-norm of RHS = 38.0320880847982, which took 0.003 ms + +iter_count = 18, r_2norm = 1.951e-04, tol*||rhs|| = 3.803e-04 + +Anderson update took 0.103 ms, out of which F'*F took 0.057 ms; b-Ax took 0.458 ms, out of which Lap took 0.450 ms +Solving Poisson took 0.709 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.013 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.004 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.069 ms + +This SCF took 6.194 ms, scf error = 1.799e-03 +------------- +SCF iter 9 +------------- + + Chebfilt 12, in Chebyshev filtering, lambda_cutoff = 0.511548, lowerbound = -0.220509, upperbound = 40.799214 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 3.159 ms +rank = 0, Distribute orbital to block cyclic format took 0.049 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.025 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.084 ms +rank = 0, finding HY took 0.170 ms +rank = 0, distributing HY into block cyclic form took 0.036 ms +rank = 0, finding Y'*HY took 0.023 ms +Rank 0, Project_Hamiltonian used 0.339 ms +Total time for projection: 0.342 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.024 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.098 ms +rank = 0, Solve_Generalized_EigenProblem used 0.166 ms + first calculated eigval = -0.220508770381370 + last calculated eigval = 0.411288697050861 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22050877038137 +lambda[ 2] = 0.08026045133161 +lambda[ 3] = 0.08461817509786 +lambda[ 4] = 0.08741004920299 +lambda[ 5] = 0.13078004731444 +lambda[ 6] = 0.13795158335252 +lambda[ 7] = 0.13984203787015 +lambda[ 8] = 0.35601963786534 +lambda[ 9] = 0.37688784404148 +lambda[ 10] = 0.38726185540570 +lambda[ 11] = 0.40718314572765 +lambda[ 12] = 0.41128869705086 +==subpsace eigenproblem: bcast eigvals took 0.001 ms +Total time for solving subspace eigenvalue problem: 0.171 ms +rank = 0, subspace rotation using ScaLAPACK took 0.023 ms +rank = 0, Distributing orbital back into band + domain format took 0.033 ms +rank = 0, Subspace_Rotation used 0.068 ms + +Total time for subspace rotation: 0.069 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.138897280681 calculate fermi energy took 0.005 ms +rank = 0, --- Calculate rho: sum over local bands took 0.005 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.007 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.005 ms +rank = 0, Calculating density and magnetization took 3.804 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.005 ms +rank = 0, Transfering density and magnetization took 0.006 ms +Etot = -9.035926930326 +Eband = 0.602046947431 +E1 = 2.958757839058 +E2 = 0.083193460405 +E3 = -4.398531330042 +Exc = -4.411162951397 +Esc = -12.498686849449 +Entropy = -0.002219785606 +dE = 0.000e+00, dEband = 2.211e-07 +rank = 0, Calculating/Estimating energy took 0.020 ms, Etot = -9.035926930, dEtot = 1.308e-06, dEband = 2.211e-07 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0003845685118, which took 0.003 ms + +iter_count = 36, r_2norm = 4.278e-08, tol*||rhs|| = 9.812e-08 + +Anderson update took 0.212 ms, out of which F'*F took 0.246 ms; b-Ax took 0.891 ms, out of which Lap took 0.872 ms +rank = 0, Mixing (+ precond) took 1.365 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000071699789, int_rho = 12.00000071699788, int_b + int_rho = -1.243e-14, checking this took 0.002 ms +2-norm of RHS = 38.0321108581743, which took 0.003 ms + +iter_count = 12, r_2norm = 1.013e-04, tol*||rhs|| = 3.803e-04 + +Anderson update took 0.069 ms, out of which F'*F took 0.037 ms; b-Ax took 0.283 ms, out of which Lap took 0.277 ms +Solving Poisson took 0.428 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.006 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.004 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.029 ms + +This SCF took 5.984 ms, scf error = 1.118e-03 +------------- +SCF iter 10 +------------- + + Chebfilt 13, in Chebyshev filtering, lambda_cutoff = 0.511289, lowerbound = -0.220509, upperbound = 40.799214 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 3.140 ms +rank = 0, Distribute orbital to block cyclic format took 0.051 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.027 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.086 ms +rank = 0, finding HY took 0.190 ms +rank = 0, distributing HY into block cyclic form took 0.040 ms +rank = 0, finding Y'*HY took 0.027 ms +Rank 0, Project_Hamiltonian used 0.374 ms +Total time for projection: 0.375 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.024 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.045 ms +rank = 0, Solve_Generalized_EigenProblem used 0.078 ms + first calculated eigval = -0.220507309288054 + last calculated eigval = 0.411006259334162 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22050730928805 +lambda[ 2] = 0.08026474553837 +lambda[ 3] = 0.08461962753418 +lambda[ 4] = 0.08741197770684 +lambda[ 5] = 0.13078222141515 +lambda[ 6] = 0.13795601349781 +lambda[ 7] = 0.13983599733869 +lambda[ 8] = 0.35600089424392 +lambda[ 9] = 0.37681656648805 +lambda[ 10] = 0.38679765531827 +lambda[ 11] = 0.40699875297302 +lambda[ 12] = 0.41100625933416 +==subpsace eigenproblem: bcast eigvals took 0.001 ms +Total time for solving subspace eigenvalue problem: 0.080 ms +rank = 0, subspace rotation using ScaLAPACK took 0.021 ms +rank = 0, Distributing orbital back into band + domain format took 0.032 ms +rank = 0, Subspace_Rotation used 0.065 ms + +Total time for subspace rotation: 0.066 ms +collect_all_lambda took: 0.000 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.138896475770 calculate fermi energy took 0.005 ms +rank = 0, --- Calculate rho: sum over local bands took 0.022 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.008 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.016 ms +rank = 0, Calculating density and magnetization took 3.809 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.008 ms +rank = 0, Transfering density and magnetization took 0.019 ms +Etot = -9.035924426689 +Eband = 0.602076872732 +E1 = 2.958738588063 +E2 = 0.083200896246 +E3 = -4.398551907733 +Exc = -4.411180154151 +Esc = -12.498686849449 +Entropy = -0.002223895372 +dE = 0.000e+00, dEband = 7.481e-06 +rank = 0, Calculating/Estimating energy took 0.021 ms, Etot = -9.035924427, dEtot = 6.259e-07, dEband = 7.481e-06 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0000880879987, which took 0.003 ms + +iter_count = 36, r_2norm = 1.352e-08, tol*||rhs|| = 2.248e-08 + +Anderson update took 0.294 ms, out of which F'*F took 0.112 ms; b-Ax took 0.766 ms, out of which Lap took 0.747 ms +rank = 0, Mixing (+ precond) took 1.304 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000071699789, int_rho = 12.00000071699789, int_b + int_rho = -7.105e-15, checking this took 0.002 ms +2-norm of RHS = 38.0320606113830, which took 0.003 ms + +iter_count = 6, r_2norm = 2.296e-04, tol*||rhs|| = 3.803e-04 + +Anderson update took 0.033 ms, out of which F'*F took 0.018 ms; b-Ax took 0.114 ms, out of which Lap took 0.111 ms +Solving Poisson took 0.291 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.006 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.004 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.023 ms + +This SCF took 5.706 ms, scf error = 4.398e-04 +The last 12 occupations of kpoints #1 are (Nelectron = 12): +lambda[ 1] = -0.22050730928805, occ[ 1] = 2.00000000000000 +lambda[ 2] = 0.08026474553837, occ[ 2] = 2.00000000000000 +lambda[ 3] = 0.08461962753418, occ[ 3] = 2.00000000000000 +lambda[ 4] = 0.08741197770684, occ[ 4] = 2.00000000000000 +lambda[ 5] = 0.13078222141515, occ[ 5] = 1.99960945902965 +lambda[ 6] = 0.13795601349781, occ[ 6] = 1.45814226245501 +lambda[ 7] = 0.13983599733869, occ[ 7] = 0.54224899551395 +lambda[ 8] = 0.35600089424392, occ[ 8] = 0.00000000000000 +lambda[ 9] = 0.37681656648805, occ[ 9] = 0.00000000000000 +lambda[ 10] = 0.38679765531827, occ[ 10] = 0.00000000000000 +lambda[ 11] = 0.40699875297302, occ[ 11] = 0.00000000000000 +lambda[ 12] = 0.41100625933416, occ[ 12] = 0.00000000000000 + +k = [0.000, 0.000, 0.000] +Occupation of state 11 (90%) = 0.000000000000000. +Occupation of state 12 (100%) = 0.000000000000000. +Start calculating local components of forces ... +time for sorting and interpolate pseudopotential: 0.427 ms, time for Allreduce/Reduce: 0.004 ms +Time for calculating local force components: 3.915 ms +Start Calculating nonlocal forces +force_nloc = + 0.00891043235023 -0.01772498751015 0.01168823579743 + 0.02552139084460 0.03400341110641 -0.01166931299751 + -0.03052713314458 0.02819414884272 -0.01609083080461 + -0.00260808532118 -0.04555143583794 0.01616175234192 +force_loc = + -0.00208967940193 0.01842316020242 0.00013908278797 + -0.01387768718808 -0.02447899178087 0.00702421086530 + 0.01133420732358 -0.02325204700096 0.00001458402043 + 0.00334184869839 0.03024536699247 -0.00734605428402 +Time for calculating nonlocal force components: 1.007 ms +forces_xc: + -0.00128009808714 0.00203568611731 -0.00163315043714 + -0.00309037741101 -0.00425069258293 0.00139084568818 + 0.00359693281630 -0.00337077938797 0.00221378930217 + 0.00059269488570 0.00582032319021 -0.00190628296199 +Time for calculating XC forces components: 10.684 ms + Cartesian force = + 0.00558454326993 0.00271056822190 0.01019745081873 + 0.00859721465429 0.00525043615494 -0.00325097377356 + -0.01555210459592 0.00154803186611 -0.01385917481155 + 0.00137034667169 -0.00950903624295 0.00691269776638 +Start calculating exchange-correlation components of stress ... +Start calculating NLCC exchange-correlation components of stress ... +time for sorting and interpolate pseudopotential: 0.683 ms, time for Allreduce/Reduce: 0.002 ms +NLCC XC contribution to stress (GPa): + 82.919646482135221 0.082637926547666 0.028366062491160 + 0.082637926547666 81.720275074419504 -0.147799970563687 + 0.028366062491160 -0.147799970563687 82.462662218291911 + +XC contribution to stress (GPa): + 82.375273829155816 0.071409509646046 0.026864985345447 + 0.071409509646046 81.319557674966291 -0.138115934442573 + 0.026864985345447 -0.138115934442573 81.949083875701064 +Time for calculating exchange-correlation stress components: 10.555 ms +Start calculating local components of stress ... +time for sorting and interpolate pseudopotential: 0.639 ms, time for Allreduce/Reduce: 0.002 ms + +Electrostatics contribution to stress (GPa): + 181.434478352968455 -0.171660757478408 -0.326355334541830 + -0.171660757478408 160.301715749380008 0.931263196378923 + -0.326355334541830 0.931263196378923 167.571493155827199 +Time for calculating local stress components: 13.681 ms +Start calculating stress contributions from kinetic and nonlocal psp. + +Non-local contribution to stress (GPa): + -102.633985362141871 -0.474203641609171 -0.191332348254703 + -0.474203641609171 -93.908883444059327 0.849544531907605 + -0.191332348254703 0.849544531907605 -97.272065335777057 + +Kinetic contribution to stress (GPa): + -143.416210990352113 0.108989420786343 -0.148094209029417 + 0.108989420786343 -192.587130011495191 0.163915842415011 + -0.148094209029417 0.163915842415011 -177.601997699083398 +Time for calculating nonlocal+kinetic stress components: 0.519 ms + +Electronic contribution to stress (GPa): + 17.759555829630290 -0.465465468655189 -0.638916906480503 + -0.465465468655189 -44.874740031208226 1.806607636258965 + -0.638916906480503 1.806607636258965 -25.353486003332200 +The program took 0.204 s. diff --git a/tests/outputs/Al_socket_volchange.sparc/single-points/sp_image07/13_Al_3_1.9_1.9_pbe_n_v1.0.psp8 b/tests/outputs/Al_socket_volchange.sparc/single-points/sp_image07/13_Al_3_1.9_1.9_pbe_n_v1.0.psp8 new file mode 100644 index 00000000..04fb29e4 --- /dev/null +++ b/tests/outputs/Al_socket_volchange.sparc/single-points/sp_image07/13_Al_3_1.9_1.9_pbe_n_v1.0.psp8 @@ -0,0 +1,3686 @@ +Al ONCVPSP-4.0.1 r_core= 1.92652 1.94971 1.94971 + 13.0000 3.0000 220721 zatom,zion,pspd + 8 11 2 4 600 0 pspcod,pspxc,lmax,lloc,mmax,r2well + 5.99000000 5.00000000 0.00000000 rchrg fchrg qchrg + 2 2 2 0 0 nproj + 1 1 extension_switch + 0 3.9020927307898E+00 3.2229335348000E-01 + 1 0.0000000000000E+00 -4.4526610176732E-10 1.3609380011825E-09 + 2 1.0000000000000E-02 3.6237216640807E-02 -2.4226846868975E-02 + 3 2.0000000000000E-02 7.2388363722540E-02 -4.8245715403825E-02 + 4 3.0000000000000E-02 1.0836819360102E-01 -7.1851066883961E-02 + 5 4.0000000000000E-02 1.4409309274637E-01 -9.4842212312218E-02 + 6 5.0000000000000E-02 1.7948187462598E-01 -1.1702566386781E-01 + 7 6.0000000000000E-02 2.1445654389821E-01 -1.3821739924576E-01 + 8 7.0000000000000E-02 2.4894302288219E-01 -1.5824501146116E-01 + 9 8.0000000000000E-02 2.8287183171482E-01 -1.7694971805722E-01 + 10 9.0000000000000E-02 3.1617871415235E-01 -1.9418820532762E-01 + 11 1.0000000000000E-01 3.4880520161627E-01 -2.0983428512506E-01 + 12 1.1000000000000E-01 3.8069910881252E-01 -2.2378034405738E-01 + 13 1.2000000000000E-01 4.1181495506212E-01 -2.3593856734408E-01 + 14 1.3000000000000E-01 4.4211430635978E-01 -2.4624192228955E-01 + 15 1.4000000000000E-01 4.7156603411496E-01 -2.5464488919460E-01 + 16 1.5000000000000E-01 5.0014648751702E-01 -2.6112393054125E-01 + 17 1.6000000000000E-01 5.2783957748935E-01 -2.6567769241064E-01 + 18 1.7000000000000E-01 5.5463677124663E-01 -2.6832693529572E-01 + 19 1.8000000000000E-01 5.8053699753102E-01 -2.6911419470965E-01 + 20 1.9000000000000E-01 6.0554646366524E-01 -2.6810317523093E-01 + 21 2.0000000000000E-01 6.2967838661081E-01 -2.6537788482759E-01 + 22 2.1000000000000E-01 6.5295264124573E-01 -2.6104151942980E-01 + 23 2.2000000000000E-01 6.7539533006527E-01 -2.5521511073309E-01 + 24 2.3000000000000E-01 6.9703827945138E-01 -2.4803595308074E-01 + 25 2.4000000000000E-01 7.1791846853852E-01 -2.3965582795676E-01 + 26 2.5000000000000E-01 7.3807739751719E-01 -2.3023904709099E-01 + 27 2.6000000000000E-01 7.5756040294976E-01 -2.1996033740344E-01 + 28 2.7000000000000E-01 7.7641592831979E-01 -2.0900259297162E-01 + 29 2.8000000000000E-01 7.9469475858622E-01 -1.9755452086665E-01 + 30 2.9000000000000E-01 8.1244922796210E-01 -1.8580820905300E-01 + 31 3.0000000000000E-01 8.2973241047828E-01 -1.7395664556500E-01 + 32 3.1000000000000E-01 8.4659730312097E-01 -1.6219121884875E-01 + 33 3.2000000000000E-01 8.6309601144629E-01 -1.5069922948127E-01 + 34 3.3000000000000E-01 8.7927894757233E-01 -1.3966144344630E-01 + 35 3.4000000000000E-01 8.9519405033009E-01 -1.2924971675562E-01 + 36 3.5000000000000E-01 9.1088603712034E-01 -1.1962472046137E-01 + 37 3.6000000000000E-01 9.2639569667547E-01 -1.1093379401607E-01 + 38 3.7000000000000E-01 9.4175923146853E-01 -1.0330895351282E-01 + 39 3.8000000000000E-01 9.5700765795045E-01 -9.6865079597865E-02 + 40 3.9000000000000E-01 9.7216627213696E-01 -9.1698307806427E-02 + 41 4.0000000000000E-01 9.8725418731707E-01 -8.7884641756803E-02 + 42 4.1000000000000E-01 1.0022839498227E+00 -8.5478807071773E-02 + 43 4.2000000000000E-01 1.0172612378945E+00 -8.4513361110012E-02 + 44 4.3000000000000E-01 1.0321846477124E+00 -8.4998070614668E-02 + 45 4.4000000000000E-01 1.0470455696396E+00 -8.6919566257464E-02 + 46 4.5000000000000E-01 1.0618281566726E+00 -9.0241279807683E-02 + 47 4.6000000000000E-01 1.0765093860039E+00 -9.4903666327211E-02 + 48 4.7000000000000E-01 1.0910592135035E+00 -1.0082471042064E-01 + 49 4.8000000000000E-01 1.1054408198228E+00 -1.0790071219541E-01 + 50 4.9000000000000E-01 1.1196109457348E+00 -1.1600734524805E-01 + 51 5.0000000000000E-01 1.1335203132541E+00 -1.2500097572933E-01 + 52 5.1000000000000E-01 1.1471141280495E+00 -1.3472022839180E-01 + 53 5.2000000000000E-01 1.1603326576761E+00 -1.4498778252372E-01 + 54 5.3000000000000E-01 1.1731118792328E+00 -1.5561237786090E-01 + 55 5.4000000000000E-01 1.1853841891925E+00 -1.6639100797510E-01 + 56 5.5000000000000E-01 1.1970791673827E+00 -1.7711127629499E-01 + 57 5.6000000000000E-01 1.2081243864103E+00 -1.8755388785372E-01 + 58 5.7000000000000E-01 1.2184462572378E+00 -1.9749524809769E-01 + 59 5.8000000000000E-01 1.2279709011430E+00 -2.0671013865926E-01 + 60 5.9000000000000E-01 1.2366250379216E+00 -2.1497443890806E-01 + 61 6.0000000000000E-01 1.2443368799445E+00 -2.2206786136581E-01 + 62 6.1000000000000E-01 1.2510370215488E+00 -2.2777666870860E-01 + 63 6.2000000000000E-01 1.2566593132295E+00 -2.3189634009414E-01 + 64 6.3000000000000E-01 1.2611417102151E+00 -2.3423415494107E-01 + 65 6.4000000000000E-01 1.2644270852388E+00 -2.3461166305067E-01 + 66 6.5000000000000E-01 1.2664639956759E+00 -2.3286701109020E-01 + 67 6.6000000000000E-01 1.2672073956818E+00 -2.2885709694290E-01 + 68 6.7000000000000E-01 1.2666192845497E+00 -2.2245952525276E-01 + 69 6.8000000000000E-01 1.2646692831888E+00 -2.1357433963802E-01 + 70 6.9000000000000E-01 1.2613351314078E+00 -2.0212550948891E-01 + 71 7.0000000000000E-01 1.2566030995589E+00 -1.8806215197808E-01 + 72 7.1000000000000E-01 1.2504683090507E+00 -1.7135947286556E-01 + 73 7.2000000000000E-01 1.2429349572528E+00 -1.5201941284132E-01 + 74 7.3000000000000E-01 1.2340164433976E+00 -1.3007098948302E-01 + 75 7.4000000000000E-01 1.2237353932026E+00 -1.0557032837508E-01 + 76 7.5000000000000E-01 1.2121235810926E+00 -7.8600380500836E-02 + 77 7.6000000000000E-01 1.1992217500764E+00 -4.9270326640719E-02 + 78 7.7000000000000E-01 1.1850793305124E+00 -1.7714673143061E-02 + 79 7.8000000000000E-01 1.1697540601690E+00 1.5907952956873E-02 + 80 7.9000000000000E-01 1.1533115091423E+00 5.1416297956352E-02 + 81 8.0000000000000E-01 1.1358245143075E+00 8.8608249701278E-02 + 82 8.1000000000000E-01 1.1173725290545E+00 1.2726286177798E-01 + 83 8.2000000000000E-01 1.0980408950690E+00 1.6714261236960E-01 + 84 8.3000000000000E-01 1.0779200438615E+00 2.0799587360054E-01 + 85 8.4000000000000E-01 1.0571046366028E+00 2.4955956458546E-01 + 86 8.5000000000000E-01 1.0356926515927E+00 2.9156195908248E-01 + 87 8.6000000000000E-01 1.0137844293481E+00 3.3372561665236E-01 + 88 8.7000000000000E-01 9.9148168585317E-01 3.7577040456971E-01 + 89 8.8000000000000E-01 9.6888650494746E-01 4.1741657644119E-01 + 90 8.9000000000000E-01 9.4610032114398E-01 4.5838787257470E-01 + 91 9.0000000000000E-01 9.2322290435369E-01 4.9841460662669E-01 + 92 9.1000000000000E-01 9.0035135805101E-01 5.3723670293993E-01 + 93 9.2000000000000E-01 8.7757914234098E-01 5.7460664927221E-01 + 94 9.3000000000000E-01 8.5499513318318E-01 6.1029233031438E-01 + 95 9.4000000000000E-01 8.3268272869381E-01 6.4407970848687E-01 + 96 9.5000000000000E-01 8.1071901298647E-01 6.7577531998998E-01 + 97 9.6000000000000E-01 7.8917398743026E-01 7.0520855593946E-01 + 98 9.7000000000000E-01 7.6810987850514E-01 7.3223370063460E-01 + 99 9.8000000000000E-01 7.4758053062851E-01 7.5673170155295E-01 + 100 9.9000000000000E-01 7.2763089141933E-01 7.7861164852057E-01 + 101 1.0000000000000E+00 7.0829659586915E-01 7.9781194263759E-01 + 102 1.0100000000000E+00 6.8960365481276E-01 8.1430113890993E-01 + 103 1.0200000000000E+00 6.7156825194538E-01 8.2807845011992E-01 + 104 1.0300000000000E+00 6.5419665243330E-01 8.3917390321319E-01 + 105 1.0400000000000E+00 6.3748522492215E-01 8.4764814335042E-01 + 106 1.0500000000000E+00 6.2142057747563E-01 8.5359188472836E-01 + 107 1.0600000000000E+00 6.0597980669092E-01 8.5712501127014E-01 + 108 1.0700000000000E+00 5.9113085795341E-01 8.5839533426778E-01 + 109 1.0800000000000E+00 5.7683299351925E-01 8.5757701800560E-01 + 110 1.0900000000000E+00 5.6303736387466E-01 8.5486868822718E-01 + 111 1.1000000000000E+00 5.4968767661875E-01 8.5049124202117E-01 + 112 1.1100000000000E+00 5.3672095597565E-01 8.4468538121737E-01 + 113 1.1200000000000E+00 5.2406838496781E-01 8.3770889468903E-01 + 114 1.1300000000000E+00 5.1165622129068E-01 8.2983371799916E-01 + 115 1.1400000000000E+00 4.9940677703338E-01 8.2134280157060E-01 + 116 1.1500000000000E+00 4.8723945159552E-01 8.1252682098032E-01 + 117 1.1600000000000E+00 4.7507180647258E-01 8.0368076503468E-01 + 118 1.1700000000000E+00 4.6282067002458E-01 7.9510043896164E-01 + 119 1.1800000000000E+00 4.5040325991548E-01 7.8707892132675E-01 + 120 1.1900000000000E+00 4.3773831061728E-01 7.7990301413321E-01 + 121 1.2000000000000E+00 4.2474719321828E-01 7.7384972598479E-01 + 122 1.2100000000000E+00 4.1135501476151E-01 7.6918282817009E-01 + 123 1.2200000000000E+00 3.9749168446856E-01 7.6614952306123E-01 + 124 1.2300000000000E+00 3.8309293447398E-01 7.6497726331723E-01 + 125 1.2400000000000E+00 3.6810128310524E-01 7.6587075904436E-01 + 126 1.2500000000000E+00 3.5246692929054E-01 7.6900920830089E-01 + 127 1.2600000000000E+00 3.3614856734948E-01 7.7454378418099E-01 + 128 1.2700000000000E+00 3.1911411222513E-01 7.8259540915326E-01 + 129 1.2800000000000E+00 3.0134132613083E-01 7.9325284442623E-01 + 130 1.2900000000000E+00 2.8281833860326E-01 8.0657111889308E-01 + 131 1.3000000000000E+00 2.6354405307618E-01 8.2257031866142E-01 + 132 1.3100000000000E+00 2.4352843428823E-01 8.4123475439780E-01 + 133 1.3200000000000E+00 2.2279267210696E-01 8.6251251972444E-01 + 134 1.3300000000000E+00 2.0136921868648E-01 8.8631544971141E-01 + 135 1.3400000000000E+00 1.7930169724588E-01 9.1251948421111E-01 + 136 1.3500000000000E+00 1.5664468215767E-01 9.4096543638736E-01 + 137 1.3600000000000E+00 1.3346335144636E-01 9.7146016237570E-01 + 138 1.3700000000000E+00 1.0983301421506E-01 1.0037781235791E+00 + 139 1.3800000000000E+00 8.5838516906744E-02 1.0376633287647E+00 + 140 1.3900000000000E+00 6.1573533670679E-02 1.0728316388731E+00 + 141 1.4000000000000E+00 3.7139747412047E-02 1.1089734133753E+00 + 142 1.4100000000000E+00 1.2645929358662E-02 1.1457564731050E+00 + 143 1.4200000000000E+00 -1.1793073854096E-02 1.1828293508639E+00 + 144 1.4300000000000E+00 -3.6057435495273E-02 1.2198247977350E+00 + 145 1.4400000000000E+00 -6.0023515381761E-02 1.2563635100004E+00 + 146 1.4500000000000E+00 -8.3565085925359E-02 1.2920580388944E+00 + 147 1.4600000000000E+00 -1.0655460490848E-01 1.3265168431204E+00 + 148 1.4700000000000E+00 -1.2886452170802E-01 1.3593484422031E+00 + 149 1.4800000000000E+00 -1.5036860321538E-01 1.3901656273089E+00 + 150 1.4900000000000E+00 -1.7094326537695E-01 1.4185896851977E+00 + 151 1.5000000000000E+00 -1.9046889610512E-01 1.4442545904611E+00 + 152 1.5100000000000E+00 -2.0883115528847E-01 1.4668111211797E+00 + 153 1.5200000000000E+00 -2.2592223776103E-01 1.4859308535818E+00 + 154 1.5300000000000E+00 -2.4164208537653E-01 1.5013099922237E+00 + 155 1.5400000000000E+00 -2.5589953476796E-01 1.5126729936112E+00 + 156 1.5500000000000E+00 -2.6861338795561E-01 1.5197759430451E+00 + 157 1.5600000000000E+00 -2.7971339368934E-01 1.5224096467753E+00 + 158 1.5700000000000E+00 -2.8914112826794E-01 1.5204024042646E+00 + 159 1.5800000000000E+00 -2.9685076556069E-01 1.5136224284766E+00 + 160 1.5900000000000E+00 -3.0280972705376E-01 1.5019798855676E+00 + 161 1.6000000000000E+00 -3.0699920394537E-01 1.4854285291544E+00 + 162 1.6100000000000E+00 -3.0941454460649E-01 1.4639669084080E+00 + 163 1.6200000000000E+00 -3.1006550209501E-01 1.4376391335369E+00 + 164 1.6300000000000E+00 -3.0897633784683E-01 1.4065351867456E+00 + 165 1.6400000000000E+00 -3.0618577914674E-01 1.3707907714046E+00 + 166 1.6500000000000E+00 -3.0174682950314E-01 1.3305866969482E+00 + 167 1.6600000000000E+00 -2.9572643257876E-01 1.2861478018175E+00 + 168 1.6700000000000E+00 -2.8820499186509E-01 1.2377414215853E+00 + 169 1.6800000000000E+00 -2.7927574980305E-01 1.1856754141546E+00 + 170 1.6900000000000E+00 -2.6904403153899E-01 1.1302957585822E+00 + 171 1.7000000000000E+00 -2.5762635993983E-01 1.0719837485787E+00 + 172 1.7100000000000E+00 -2.4514944986453E-01 1.0111528060387E+00 + 173 1.7200000000000E+00 -2.3174909098254E-01 9.4824494400473E-01 + 174 1.7300000000000E+00 -2.1756892963152E-01 8.8372691223362E-01 + 175 1.7400000000000E+00 -2.0275916130183E-01 8.1808606195443E-01 + 176 1.7500000000000E+00 -1.8747514631342E-01 7.5182596947144E-01 + 177 1.7600000000000E+00 -1.7187596209956E-01 6.8546186091191E-01 + 178 1.7700000000000E+00 -1.5612290622350E-01 6.1951588264229E-01 + 179 1.7800000000000E+00 -1.4037796482060E-01 5.5451226363910E-01 + 180 1.7900000000000E+00 -1.2480226157110E-01 4.9097241738319E-01 + 181 1.8000000000000E+00 -1.0955450051568E-01 4.2941002464911E-01 + 182 1.8100000000000E+00 -9.4789438773465E-02 3.7032621736759E-01 + 183 1.8200000000000E+00 -8.0656324284123E-02 3.1420462429227E-01 + 184 1.8300000000000E+00 -6.7297505837702E-02 2.6150705383035E-01 + 185 1.8400000000000E+00 -5.4849084202917E-02 2.1267590243222E-01 + 186 1.8500000000000E+00 -4.3437508052910E-02 1.6812240181028E-01 + 187 1.8600000000000E+00 -3.3174898028252E-02 1.2821091056832E-01 + 188 1.8700000000000E+00 -2.4161069616334E-02 9.3266495933668E-02 + 189 1.8800000000000E+00 -1.6482323691684E-02 6.3570970912343E-02 + 190 1.8900000000000E+00 -1.0210609454547E-02 3.9360255899480E-02 + 191 1.9000000000000E+00 -5.4048638966018E-03 2.0830072751187E-02 + 192 1.9100000000000E+00 -2.0858734062744E-03 8.0393670034514E-03 + 193 1.9200000000000E+00 -3.6980760350374E-04 1.4257547580075E-03 + 194 1.9300000000000E+00 4.8086080050191E-05 -1.8554054000548E-04 + 195 1.9400000000000E+00 -9.0394501798162E-06 3.4860632451168E-05 + 196 1.9500 0. -0. + 197 1.9600 0. -0. + 198 1.9700 0. -0. + 199 1.9800 0. 0. + 200 1.9900 0. 0. + 201 2.0000 0. 0. + 202 2.0100 0. 0. + 203 2.0200 0. 0. + 204 2.0300 0. 0. + 205 2.0400 0. 0. + 206 2.0500 0. 0. + 207 2.0600 0. 0. + 208 2.0700 0. 0. + 209 2.0800 0. 0. + 210 2.0900 0. 0. + 211 2.1000 0. 0. + 212 2.1100 0. 0. + 213 2.1200 0. 0. + 214 2.1300 0. 0. + 215 2.1400 0. 0. + 216 2.1500 0. 0. + 217 2.1600 0. 0. + 218 2.1700 0. 0. + 219 2.1800 0. 0. + 220 2.1900 0. 0. + 221 2.2000 0. 0. + 222 2.2100 0. 0. + 223 2.2200 0. 0. + 224 2.2300 0. 0. + 225 2.2400 0. 0. + 226 2.2500 0. 0. + 227 2.2600 0. 0. + 228 2.2700 0. 0. + 229 2.2800 0. 0. + 230 2.2900 0. 0. + 231 2.3000 0. 0. + 232 2.3100 0. 0. + 233 2.3200 0. 0. + 234 2.3300 0. 0. + 235 2.3400 0. 0. + 236 2.3500 0. 0. + 237 2.3600 0. 0. + 238 2.3700 0. 0. + 239 2.3800 0. 0. + 240 2.3900 0. 0. + 241 2.4000 0. 0. + 242 2.4100 0. 0. + 243 2.4200 0. 0. + 244 2.4300 0. 0. + 245 2.4400 0. 0. + 246 2.4500 0. 0. + 247 2.4600 0. 0. + 248 2.4700 0. 0. + 249 2.4800 0. 0. + 250 2.4900 0. 0. + 251 2.5000 0. 0. + 252 2.5100 0. 0. + 253 2.5200 0. 0. + 254 2.5300 0. 0. + 255 2.5400 0. 0. + 256 2.5500 0. 0. + 257 2.5600 0. 0. + 258 2.5700 0. 0. + 259 2.5800 0. 0. + 260 2.5900 0. 0. + 261 2.6000 0. 0. + 262 2.6100 0. 0. + 263 2.6200 0. 0. + 264 2.6300 0. 0. + 265 2.6400 0. 0. + 266 2.6500 0. 0. + 267 2.6600 0. 0. + 268 2.6700 0. 0. + 269 2.6800 0. 0. + 270 2.6900 0. 0. + 271 2.7000 0. 0. + 272 2.7100 0. 0. + 273 2.7200 0. 0. + 274 2.7300 0. 0. + 275 2.7400 0. 0. + 276 2.7500 0. 0. + 277 2.7600 0. 0. + 278 2.7700 0. 0. + 279 2.7800 0. 0. + 280 2.7900 0. 0. + 281 2.8000 0. 0. + 282 2.8100 0. 0. + 283 2.8200 0. 0. + 284 2.8300 0. 0. + 285 2.8400 0. 0. + 286 2.8500 0. 0. + 287 2.8600 0. 0. + 288 2.8700 0. 0. + 289 2.8800 0. 0. + 290 2.8900 0. 0. + 291 2.9000 0. 0. + 292 2.9100 0. 0. + 293 2.9200 0. 0. + 294 2.9300 0. 0. + 295 2.9400 0. 0. + 296 2.9500 0. 0. + 297 2.9600 0. 0. + 298 2.9700 0. 0. + 299 2.9800 0. 0. + 300 2.9900 0. 0. + 301 3.0000 0. 0. + 302 3.0100 0. 0. + 303 3.0200 0. 0. + 304 3.0300 0. 0. + 305 3.0400 0. 0. + 306 3.0500 0. 0. + 307 3.0600 0. 0. + 308 3.0700 0. 0. + 309 3.0800 0. 0. + 310 3.0900 0. 0. + 311 3.1000 0. 0. + 312 3.1100 0. 0. + 313 3.1200 0. 0. + 314 3.1300 0. 0. + 315 3.1400 0. 0. + 316 3.1500 0. 0. + 317 3.1600 0. 0. + 318 3.1700 0. 0. + 319 3.1800 0. 0. + 320 3.1900 0. 0. + 321 3.2000 0. 0. + 322 3.2100 0. 0. + 323 3.2200 0. 0. + 324 3.2300 0. 0. + 325 3.2400 0. 0. + 326 3.2500 0. 0. + 327 3.2600 0. 0. + 328 3.2700 0. 0. + 329 3.2800 0. 0. + 330 3.2900 0. 0. + 331 3.3000 0. 0. + 332 3.3100 0. 0. + 333 3.3200 0. 0. + 334 3.3300 0. 0. + 335 3.3400 0. 0. + 336 3.3500 0. 0. + 337 3.3600 0. 0. + 338 3.3700 0. 0. + 339 3.3800 0. 0. + 340 3.3900 0. 0. + 341 3.4000 0. 0. + 342 3.4100 0. 0. + 343 3.4200 0. 0. + 344 3.4300 0. 0. + 345 3.4400 0. 0. + 346 3.4500 0. 0. + 347 3.4600 0. 0. + 348 3.4700 0. 0. + 349 3.4800 0. 0. + 350 3.4900 0. 0. + 351 3.5000 0. 0. + 352 3.5100 0. 0. + 353 3.5200 0. 0. + 354 3.5300 0. 0. + 355 3.5400 0. 0. + 356 3.5500 0. 0. + 357 3.5600 0. 0. + 358 3.5700 0. 0. + 359 3.5800 0. 0. + 360 3.5900 0. 0. + 361 3.6000 0. 0. + 362 3.6100 0. 0. + 363 3.6200 0. 0. + 364 3.6300 0. 0. + 365 3.6400 0. 0. + 366 3.6500 0. 0. + 367 3.6600 0. 0. + 368 3.6700 0. 0. + 369 3.6800 0. 0. + 370 3.6900 0. 0. + 371 3.7000 0. 0. + 372 3.7100 0. 0. + 373 3.7200 0. 0. + 374 3.7300 0. 0. + 375 3.7400 0. 0. + 376 3.7500 0. 0. + 377 3.7600 0. 0. + 378 3.7700 0. 0. + 379 3.7800 0. 0. + 380 3.7900 0. 0. + 381 3.8000 0. 0. + 382 3.8100 0. 0. + 383 3.8200 0. 0. + 384 3.8300 0. 0. + 385 3.8400 0. 0. + 386 3.8500 0. 0. + 387 3.8600 0. 0. + 388 3.8700 0. 0. + 389 3.8800 0. 0. + 390 3.8900 0. 0. + 391 3.9000 0. 0. + 392 3.9100 0. 0. + 393 3.9200 0. 0. + 394 3.9300 0. 0. + 395 3.9400 0. 0. + 396 3.9500 0. 0. + 397 3.9600 0. 0. + 398 3.9700 0. 0. + 399 3.9800 0. 0. + 400 3.9900 0. 0. + 401 4.0000 0. 0. + 402 4.0100 0. 0. + 403 4.0200 0. 0. + 404 4.0300 0. 0. + 405 4.0400 0. 0. + 406 4.0500 0. 0. + 407 4.0600 0. 0. + 408 4.0700 0. 0. + 409 4.0800 0. 0. + 410 4.0900 0. 0. + 411 4.1000 0. 0. + 412 4.1100 0. 0. + 413 4.1200 0. 0. + 414 4.1300 0. 0. + 415 4.1400 0. 0. + 416 4.1500 0. 0. + 417 4.1600 0. 0. + 418 4.1700 0. 0. + 419 4.1800 0. 0. + 420 4.1900 0. 0. + 421 4.2000 0. 0. + 422 4.2100 0. 0. + 423 4.2200 0. 0. + 424 4.2300 0. 0. + 425 4.2400 0. 0. + 426 4.2500 0. 0. + 427 4.2600 0. 0. + 428 4.2700 0. 0. + 429 4.2800 0. 0. + 430 4.2900 0. 0. + 431 4.3000 0. 0. + 432 4.3100 0. 0. + 433 4.3200 0. 0. + 434 4.3300 0. 0. + 435 4.3400 0. 0. + 436 4.3500 0. 0. + 437 4.3600 0. 0. + 438 4.3700 0. 0. + 439 4.3800 0. 0. + 440 4.3900 0. 0. + 441 4.4000 0. 0. + 442 4.4100 0. 0. + 443 4.4200 0. 0. + 444 4.4300 0. 0. + 445 4.4400 0. 0. + 446 4.4500 0. 0. + 447 4.4600 0. 0. + 448 4.4700 0. 0. + 449 4.4800 0. 0. + 450 4.4900 0. 0. + 451 4.5000 0. 0. + 452 4.5100 0. 0. + 453 4.5200 0. 0. + 454 4.5300 0. 0. + 455 4.5400 0. 0. + 456 4.5500 0. 0. + 457 4.5600 0. 0. + 458 4.5700 0. 0. + 459 4.5800 0. 0. + 460 4.5900 0. 0. + 461 4.6000 0. 0. + 462 4.6100 0. 0. + 463 4.6200 0. 0. + 464 4.6300 0. 0. + 465 4.6400 0. 0. + 466 4.6500 0. 0. + 467 4.6600 0. 0. + 468 4.6700 0. 0. + 469 4.6800 0. 0. + 470 4.6900 0. 0. + 471 4.7000 0. 0. + 472 4.7100 0. 0. + 473 4.7200 0. 0. + 474 4.7300 0. 0. + 475 4.7400 0. 0. + 476 4.7500 0. 0. + 477 4.7600 0. 0. + 478 4.7700 0. 0. + 479 4.7800 0. 0. + 480 4.7900 0. 0. + 481 4.8000 0. 0. + 482 4.8100 0. 0. + 483 4.8200 0. 0. + 484 4.8300 0. 0. + 485 4.8400 0. 0. + 486 4.8500 0. 0. + 487 4.8600 0. 0. + 488 4.8700 0. 0. + 489 4.8800 0. 0. + 490 4.8900 0. 0. + 491 4.9000 0. 0. + 492 4.9100 0. 0. + 493 4.9200 0. 0. + 494 4.9300 0. 0. + 495 4.9400 0. 0. + 496 4.9500 0. 0. + 497 4.9600 0. 0. + 498 4.9700 0. 0. + 499 4.9800 0. 0. + 500 4.9900 0. 0. + 501 5.0000 0. 0. + 502 5.0100 0. 0. + 503 5.0200 0. 0. + 504 5.0300 0. 0. + 505 5.0400 0. 0. + 506 5.0500 0. 0. + 507 5.0600 0. 0. + 508 5.0700 0. 0. + 509 5.0800 0. 0. + 510 5.0900 0. 0. + 511 5.1000 0. 0. + 512 5.1100 0. 0. + 513 5.1200 0. 0. + 514 5.1300 0. 0. + 515 5.1400 0. 0. + 516 5.1500 0. 0. + 517 5.1600 0. 0. + 518 5.1700 0. 0. + 519 5.1800 0. 0. + 520 5.1900 0. 0. + 521 5.2000 0. 0. + 522 5.2100 0. 0. + 523 5.2200 0. 0. + 524 5.2300 0. 0. + 525 5.2400 0. 0. + 526 5.2500 0. 0. + 527 5.2600 0. 0. + 528 5.2700 0. 0. + 529 5.2800 0. 0. + 530 5.2900 0. 0. + 531 5.3000 0. 0. + 532 5.3100 0. 0. + 533 5.3200 0. 0. + 534 5.3300 0. 0. + 535 5.3400 0. 0. + 536 5.3500 0. 0. + 537 5.3600 0. 0. + 538 5.3700 0. 0. + 539 5.3800 0. 0. + 540 5.3900 0. 0. + 541 5.4000 0. 0. + 542 5.4100 0. 0. + 543 5.4200 0. 0. + 544 5.4300 0. 0. + 545 5.4400 0. 0. + 546 5.4500 0. 0. + 547 5.4600 0. 0. + 548 5.4700 0. 0. + 549 5.4800 0. 0. + 550 5.4900 0. 0. + 551 5.5000 0. 0. + 552 5.5100 0. 0. + 553 5.5200 0. 0. + 554 5.5300 0. 0. + 555 5.5400 0. 0. + 556 5.5500 0. 0. + 557 5.5600 0. 0. + 558 5.5700 0. 0. + 559 5.5800 0. 0. + 560 5.5900 0. 0. + 561 5.6000 0. 0. + 562 5.6100 0. 0. + 563 5.6200 0. 0. + 564 5.6300 0. 0. + 565 5.6400 0. 0. + 566 5.6500 0. 0. + 567 5.6600 0. 0. + 568 5.6700 0. 0. + 569 5.6800 0. 0. + 570 5.6900 0. 0. + 571 5.7000 0. 0. + 572 5.7100 0. 0. + 573 5.7200 0. 0. + 574 5.7300 0. 0. + 575 5.7400 0. 0. + 576 5.7500 0. 0. + 577 5.7600 0. 0. + 578 5.7700 0. 0. + 579 5.7800 0. 0. + 580 5.7900 0. 0. + 581 5.8000 0. 0. + 582 5.8100 0. 0. + 583 5.8200 0. 0. + 584 5.8300 0. 0. + 585 5.8400 0. 0. + 586 5.8500 0. 0. + 587 5.8600 0. 0. + 588 5.8700 0. 0. + 589 5.8800 0. 0. + 590 5.8900 0. 0. + 591 5.9000 0. 0. + 592 5.9100 0. 0. + 593 5.9200 0. 0. + 594 5.9300 0. 0. + 595 5.9400 0. 0. + 596 5.9500 0. 0. + 597 5.9600 0. 0. + 598 5.9700 0. 0. + 599 5.9800 0. 0. + 600 5.9900 0. 0. + 1 2.0252822697396E+00 3.7854215469311E-01 + 1 0.0000000000000E+00 3.5192408882889E-09 -2.8668541776633E-09 + 2 1.0000000000000E-02 2.5161059672502E-04 -4.6742789304119E-04 + 3 2.0000000000000E-02 9.9865782344347E-04 -1.8622047231846E-03 + 4 3.0000000000000E-02 2.2179236096426E-03 -4.1619227322192E-03 + 5 4.0000000000000E-02 3.8711612651851E-03 -7.3296100120759E-03 + 6 5.0000000000000E-02 5.9057637460695E-03 -1.1314286436412E-02 + 7 6.0000000000000E-02 8.2556855727425E-03 -1.6051730840245E-02 + 8 7.0000000000000E-02 1.0842604971830E-02 -2.1465448506370E-02 + 9 8.0000000000000E-02 1.3577309292921E-02 -2.7467825150430E-02 + 10 9.0000000000000E-02 1.6361283465063E-02 -3.3961450919219E-02 + 11 1.0000000000000E-01 1.9088478248363E-02 -4.0840595466017E-02 + 12 1.1000000000000E-01 2.1647232345852E-02 -4.7992812976321E-02 + 13 1.2000000000000E-01 2.3922320107120E-02 -5.5300654117640E-02 + 14 1.3000000000000E-01 2.5797094610452E-02 -6.2643460304570E-02 + 15 1.4000000000000E-01 2.7155694381738E-02 -6.9899214427270E-02 + 16 1.5000000000000E-01 2.7885280918135E-02 -7.6946421305477E-02 + 17 1.6000000000000E-01 2.7878273547995E-02 -8.3665990614220E-02 + 18 1.7000000000000E-01 2.7034547986082E-02 -8.9943094889061E-02 + 19 1.8000000000000E-01 2.5263565237922E-02 -9.5668975461157E-02 + 20 1.9000000000000E-01 2.2486398266713E-02 -1.0074266979300E-01 + 21 2.0000000000000E-01 1.8637625051628E-02 -1.0507263467707E-01 + 22 2.1000000000000E-01 1.3667058322520E-02 -1.0857824110936E-01 + 23 2.2000000000000E-01 7.5412843318327E-03 -1.1119111834026E-01 + 24 2.3000000000000E-01 2.4498549343067E-04 -1.1285632661494E-01 + 25 2.4000000000000E-01 -8.2179754522273E-03 -1.1353334041716E-01 + 26 2.5000000000000E-01 -1.7823728933435E-02 -1.1319682659510E-01 + 27 2.6000000000000E-01 -2.8527845453814E-02 -1.1183720453966E-01 + 28 2.7000000000000E-01 -4.0265067987568E-02 -1.0946097856956E-01 + 29 2.8000000000000E-01 -5.2949338079220E-02 -1.0609083581147E-01 + 30 2.9000000000000E-01 -6.6474119864881E-02 -1.0176550610738E-01 + 31 3.0000000000000E-01 -8.0713022149761E-02 -9.6539383789708E-02 + 32 3.1000000000000E-01 -9.5520714565304E-02 -9.0481914494603E-02 + 33 3.2000000000000E-01 -1.1073412974428E-01 -8.3676753488510E-02 + 34 3.3000000000000E-01 -1.2617393944864E-01 -7.6220705218914E-02 + 35 3.4000000000000E-01 -1.4164628871717E-01 -6.8222456921831E-02 + 36 3.5000000000000E-01 -1.5694476842033E-01 -5.9801122083963E-02 + 37 3.6000000000000E-01 -1.7185260316943E-01 -5.1084612325116E-02 + 38 3.7000000000000E-01 -1.8614502837245E-01 -4.2207858798197E-02 + 39 3.8000000000000E-01 -1.9959182740464E-01 -3.3310906464175E-02 + 40 3.9000000000000E-01 -2.1195999740719E-01 -2.4536906556018E-02 + 41 4.0000000000000E-01 -2.2301651017702E-01 -1.6030034170428E-02 + 42 4.1000000000000E-01 -2.3253113299460E-01 -7.9333591956754E-03 + 43 4.2000000000000E-01 -2.4027927307890E-01 -3.8669967844523E-04 + 44 4.3000000000000E-01 -2.4604480867715E-01 6.4755127614856E-03 + 45 4.4000000000000E-01 -2.4962286960361E-01 1.2526325752306E-02 + 46 4.5000000000000E-01 -2.5082253034214E-01 1.7648287804730E-02 + 47 4.6000000000000E-01 -2.4946937962016E-01 2.1735370032625E-02 + 48 4.7000000000000E-01 -2.4540793163989E-01 2.4694760320779E-02 + 49 4.8000000000000E-01 -2.3850384590186E-01 2.6448503771036E-02 + 50 4.9000000000000E-01 -2.2864592475575E-01 2.6934965092674E-02 + 51 5.0000000000000E-01 -2.1574786043820E-01 2.6110090779802E-02 + 52 5.1000000000000E-01 -1.9974970637430E-01 2.3948451411019E-02 + 53 5.2000000000000E-01 -1.8061905089160E-01 2.0444047183362E-02 + 54 5.3000000000000E-01 -1.5835187518027E-01 1.5610862818542E-02 + 55 5.4000000000000E-01 -1.3297308128446E-01 9.4831612162033E-03 + 56 5.5000000000000E-01 -1.0453668007707E-01 2.1155086344941E-03 + 57 5.6000000000000E-01 -7.3125633499344E-02 -6.4174722910978E-03 + 58 5.7000000000000E-01 -3.8851349783511E-02 -1.6021621770399E-02 + 59 5.8000000000000E-01 -1.8528348614068E-03 -2.6584030761473E-02 + 60 5.9000000000000E-01 3.7704492361853E-02 -3.7974090368325E-02 + 61 6.0000000000000E-01 7.9630308782664E-02 -5.0044791988226E-02 + 62 6.1000000000000E-01 1.2371120355456E-01 -6.2634264016313E-02 + 63 6.2000000000000E-01 1.6971278175900E-01 -7.5567527626511E-02 + 64 6.3000000000000E-01 2.1738203096579E-01 -8.8658451062811E-02 + 65 6.4000000000000E-01 2.6644992278769E-01 -1.0171187903543E-01 + 66 6.5000000000000E-01 3.1663421830214E-01 -1.1452591126194E-01 + 67 6.6000000000000E-01 3.6764244336473E-01 -1.2689430195984E-01 + 68 6.7000000000000E-01 4.1917499741257E-01 -1.3860895021608E-01 + 69 6.8000000000000E-01 4.7092835738675E-01 -1.4946244965819E-01 + 70 6.9000000000000E-01 5.2259833691915E-01 -1.5925066475370E-01 + 71 7.0000000000000E-01 5.7388335995299E-01 -1.6777530038706E-01 + 72 7.1000000000000E-01 6.2448770751468E-01 -1.7484643111791E-01 + 73 7.2000000000000E-01 6.7412469643592E-01 -1.8028495671897E-01 + 74 7.3000000000000E-01 7.2251974944185E-01 -1.8392495122600E-01 + 75 7.4000000000000E-01 7.6941331716943E-01 -1.8561587380156E-01 + 76 7.5000000000000E-01 8.1456361434796E-01 -1.8522461120910E-01 + 77 7.6000000000000E-01 8.5774913454328E-01 -1.8263732359661E-01 + 78 7.7000000000000E-01 8.9877091051284E-01 -1.7776106757937E-01 + 79 7.8000000000000E-01 9.3745449031090E-01 -1.7052517326207E-01 + 80 7.9000000000000E-01 9.7365160278241E-01 -1.6088235481979E-01 + 81 8.0000000000000E-01 1.0072414899502E+00 -1.4880953752987E-01 + 82 8.1000000000000E-01 1.0381318879833E+00 -1.3430838767091E-01 + 83 8.2000000000000E-01 1.0662596428847E+00 -1.1740553543922E-01 + 84 8.3000000000000E-01 1.0915909516950E+00 -9.8152484928225E-02 + 85 8.4000000000000E-01 1.1141212248228E+00 -7.6625209225166E-02 + 86 8.5000000000000E-01 1.1338745700094E+00 -5.2923432749532E-02 + 87 8.6000000000000E-01 1.1509029033702E+00 -2.7169607037882E-02 + 88 8.7000000000000E-01 1.1652846978415E+00 4.9240978352701E-04 + 89 8.8000000000000E-01 1.1771233841593E+00 2.9898955655427E-02 + 90 8.9000000000000E-01 1.1865454241252E+00 6.0868431394778E-02 + 91 9.0000000000000E-01 1.1936980803236E+00 9.3203410083351E-02 + 92 9.1000000000000E-01 1.1987469105784E+00 1.2669296411172E-01 + 93 9.2000000000000E-01 1.2018730192313E+00 1.6111518189483E-01 + 94 9.3000000000000E-01 1.2032701007194E+00 1.9623984354821E-01 + 95 9.4000000000000E-01 1.2031413139028E+00 2.3183122245750E-01 + 96 9.5000000000000E-01 1.2016960280798E+00 2.6765097772194E-01 + 97 9.6000000000000E-01 1.1991464836076E+00 3.0346110093278E-01 + 98 9.7000000000000E-01 1.1957044114868E+00 3.3902687968433E-01 + 99 9.8000000000000E-01 1.1915776571416E+00 3.7411983962539E-01 + 100 9.9000000000000E-01 1.1869668539259E+00 4.0852062675395E-01 + 101 1.0000000000000E+00 1.1820621915934E+00 4.4202179204497E-01 + 102 1.0100000000000E+00 1.1770403240965E+00 4.7443044137597E-01 + 103 1.0200000000000E+00 1.1720614596156E+00 5.0557071507614E-01 + 104 1.0300000000000E+00 1.1672666736999E+00 5.3528606325410E-01 + 105 1.0400000000000E+00 1.1627754838283E+00 5.6344128533888E-01 + 106 1.0500000000000E+00 1.1586837206161E+00 5.8992430497694E-01 + 107 1.0600000000000E+00 1.1550617273218E+00 6.1464765452994E-01 + 108 1.0700000000000E+00 1.1519529153104E+00 6.3754964687542E-01 + 109 1.0800000000000E+00 1.1493726987224E+00 6.5859521599882E-01 + 110 1.0900000000000E+00 1.1473078268723E+00 6.7777641191021E-01 + 111 1.1000000000000E+00 1.1457161278768E+00 6.9511253970310E-01 + 112 1.1100000000000E+00 1.1445266717827E+00 7.1064993701819E-01 + 113 1.1200000000000E+00 1.1436403560726E+00 7.2446138874244E-01 + 114 1.1300000000000E+00 1.1429309109495E+00 7.3664518240423E-01 + 115 1.1400000000000E+00 1.1422463163121E+00 7.4732381235056E-01 + 116 1.1500000000000E+00 1.1414106168820E+00 7.5664234537420E-01 + 117 1.1600000000000E+00 1.1402261166304E+00 7.6476646491303E-01 + 118 1.1700000000000E+00 1.1384759285133E+00 7.7188021523975E-01 + 119 1.1800000000000E+00 1.1359268506497E+00 7.7818347112162E-01 + 120 1.1900000000000E+00 1.1323325355253E+00 7.8388916221289E-01 + 121 1.2000000000000E+00 1.1274369146150E+00 7.8922028490413E-01 + 122 1.2100000000000E+00 1.1209778370947E+00 7.9440673742095E-01 + 123 1.2200000000000E+00 1.1126908780392E+00 7.9968201663914E-01 + 124 1.2300000000000E+00 1.1023132687962E+00 8.0527981727843E-01 + 125 1.2400000000000E+00 1.0895879000655E+00 8.1143057586462E-01 + 126 1.2500000000000E+00 1.0742673466654E+00 8.1835800305473E-01 + 127 1.2600000000000E+00 1.0561178620466E+00 8.2627564859578E-01 + 128 1.2700000000000E+00 1.0349232903340E+00 8.3538354331968E-01 + 129 1.2800000000000E+00 1.0104888440525E+00 8.4586496215210E-01 + 130 1.2900000000000E+00 9.8264469671770E-01 8.5788335114711E-01 + 131 1.3000000000000E+00 9.5124934115110E-01 8.7157946003532E-01 + 132 1.3100000000000E+00 9.1619266668700E-01 8.8706871972600E-01 + 133 1.3200000000000E+00 8.7739871134190E-01 9.0443890165578E-01 + 134 1.3300000000000E+00 8.3482804852123E-01 9.2374809282378E-01 + 135 1.3400000000000E+00 7.8847977186185E-01 9.4502301686964E-01 + 136 1.3500000000000E+00 7.3839304633482E-01 9.6825772764703E-01 + 137 1.3600000000000E+00 6.8464819868518E-01 9.9341269748984E-01 + 138 1.3700000000000E+00 6.2736732565523E-01 1.0204143177659E+00 + 139 1.3800000000000E+00 5.6671440408884E-01 1.0491548244817E+00 + 140 1.3900000000000E+00 5.0289489295456E-01 1.0794926566356E+00 + 141 1.4000000000000E+00 4.3615482340259E-01 1.1112532498379E+00 + 142 1.4100000000000E+00 3.6677937922619E-01 1.1442302624066E+00 + 143 1.4200000000000E+00 2.9509097631907E-01 1.1781872258599E+00 + 144 1.4300000000000E+00 2.2144685593879E-01 1.2128596064668E+00 + 145 1.4400000000000E+00 1.4623621268450E-01 1.2479572593542E+00 + 146 1.4500000000000E+00 6.9876883965658E-02 1.2831672517157E+00 + 147 1.4600000000000E+00 -7.1883665937190E-03 1.3181570268917E+00 + 148 1.4700000000000E+00 -8.4495934109491E-02 1.3525778766616E+00 + 149 1.4800000000000E+00 -1.6156578314722E-01 1.3860686849806E+00 + 150 1.4900000000000E+00 -2.3790613716809E-01 1.4182599026983E+00 + 151 1.5000000000000E+00 -3.1301839579664E-01 1.4487777095409E+00 + 152 1.5100000000000E+00 -3.8640222568218E-01 1.4772483168947E+00 + 153 1.5200000000000E+00 -4.5756076802719E-01 1.5033023626933E+00 + 154 1.5300000000000E+00 -5.2600590381452E-01 1.5265793480492E+00 + 155 1.5400000000000E+00 -5.9126351641844E-01 1.5467320641935E+00 + 156 1.5500000000000E+00 -6.5287869063882E-01 1.5634309578062E+00 + 157 1.5600000000000E+00 -7.1042078727687E-01 1.5763683829572E+00 + 158 1.5700000000000E+00 -7.6348833317442E-01 1.5852626886273E+00 + 159 1.5800000000000E+00 -8.1171366816437E-01 1.5898620921410E+00 + 160 1.5900000000000E+00 -8.5476729261153E-01 1.5899482907999E+00 + 161 1.6000000000000E+00 -8.9236186214186E-01 1.5853397665502E+00 + 162 1.6100000000000E+00 -9.2425577973096E-01 1.5758947416050E+00 + 163 1.6200000000000E+00 -9.5025633951191E-01 1.5615137465584E+00 + 164 1.6300000000000E+00 -9.7022238142921E-01 1.5421417666258E+00 + 165 1.6400000000000E+00 -9.8406642112848E-01 1.5177699361599E+00 + 166 1.6500000000000E+00 -9.9175622522692E-01 1.4884367565244E+00 + 167 1.6600000000000E+00 -9.9331580822361E-01 1.4542288176325E+00 + 168 1.6700000000000E+00 -9.8882583376341E-01 1.4152810089759E+00 + 169 1.6800000000000E+00 -9.7842340966356E-01 1.3717762116816E+00 + 170 1.6900000000000E+00 -9.6230127297789E-01 1.3239444689856E+00 + 171 1.7000000000000E+00 -9.4070636832662E-01 1.2720616384397E+00 + 172 1.7100000000000E+00 -9.1393782967989E-01 1.2164475350868E+00 + 173 1.7200000000000E+00 -8.8234438266779E-01 1.1574635807000E+00 + 174 1.7300000000000E+00 -8.4632119121563E-01 1.0955099798940E+00 + 175 1.7400000000000E+00 -8.0630617879186E-01 1.0310224494310E+00 + 176 1.7500000000000E+00 -7.6277586073492E-01 9.6446853228353E-01 + 177 1.7600000000000E+00 -7.1624072989748E-01 8.9634353291696E-01 + 178 1.7700000000000E+00 -6.6724024318180E-01 8.2716611476997E-01 + 179 1.7800000000000E+00 -6.1633746133891E-01 7.5747360497771E-01 + 180 1.7900000000000E+00 -5.6411339861788E-01 6.8781705494319E-01 + 181 1.8000000000000E+00 -5.1116114245251E-01 6.1875610847059E-01 + 182 1.8100000000000E+00 -4.5807980624056E-01 5.5085373138829E-01 + 183 1.8200000000000E+00 -4.0546837678240E-01 4.8467085128566E-01 + 184 1.8300000000000E+00 -3.5391955582456E-01 4.2076102485343E-01 + 185 1.8400000000000E+00 -3.0401353002782E-01 3.5966487612878E-01 + 186 1.8500000000000E+00 -2.5631187752900E-01 3.0190461594386E-01 + 187 1.8600000000000E+00 -2.1135381630777E-01 2.4798167459996E-01 + 188 1.8700000000000E+00 -1.6965049781578E-01 1.9837131518899E-01 + 189 1.8800000000000E+00 -1.3167245017664E-01 1.5350792134018E-01 + 190 1.8900000000000E+00 -9.7849074849526E-02 1.1378786022816E-01 + 191 1.9000000000000E+00 -6.8564234590286E-02 7.9565667633433E-02 + 192 1.9100000000000E+00 -4.4152243907078E-02 5.1150583225683E-02 + 193 1.9200000000000E+00 -2.4902826628267E-02 2.8813302764518E-02 + 194 1.9300000000000E+00 -1.0976118325706E-02 1.2688635723805E-02 + 195 1.9400000000000E+00 -2.7485814407191E-03 3.1758001975503E-03 + 196 1.9500000000000E+00 2.6288052426677E-05 -3.0443901718058E-05 + 197 1.9600000000000E+00 4.8351689568342E-05 -5.5848044296363E-05 + 198 1.9700 -0. 0. + 199 1.9800 0. -0. + 200 1.9900 0. -0. + 201 2.0000 0. 0. + 202 2.0100 0. 0. + 203 2.0200 0. 0. + 204 2.0300 0. 0. + 205 2.0400 0. 0. + 206 2.0500 0. 0. + 207 2.0600 0. 0. + 208 2.0700 0. 0. + 209 2.0800 0. 0. + 210 2.0900 0. 0. + 211 2.1000 0. 0. + 212 2.1100 0. 0. + 213 2.1200 0. 0. + 214 2.1300 0. 0. + 215 2.1400 0. 0. + 216 2.1500 0. 0. + 217 2.1600 0. 0. + 218 2.1700 0. 0. + 219 2.1800 0. 0. + 220 2.1900 0. 0. + 221 2.2000 0. 0. + 222 2.2100 0. 0. + 223 2.2200 0. 0. + 224 2.2300 0. 0. + 225 2.2400 0. 0. + 226 2.2500 0. 0. + 227 2.2600 0. 0. + 228 2.2700 0. 0. + 229 2.2800 0. 0. + 230 2.2900 0. 0. + 231 2.3000 0. 0. + 232 2.3100 0. 0. + 233 2.3200 0. 0. + 234 2.3300 0. 0. + 235 2.3400 0. 0. + 236 2.3500 0. 0. + 237 2.3600 0. 0. + 238 2.3700 0. 0. + 239 2.3800 0. 0. + 240 2.3900 0. 0. + 241 2.4000 0. 0. + 242 2.4100 0. 0. + 243 2.4200 0. 0. + 244 2.4300 0. 0. + 245 2.4400 0. 0. + 246 2.4500 0. 0. + 247 2.4600 0. 0. + 248 2.4700 0. 0. + 249 2.4800 0. 0. + 250 2.4900 0. 0. + 251 2.5000 0. 0. + 252 2.5100 0. 0. + 253 2.5200 0. 0. + 254 2.5300 0. 0. + 255 2.5400 0. 0. + 256 2.5500 0. 0. + 257 2.5600 0. 0. + 258 2.5700 0. 0. + 259 2.5800 0. 0. + 260 2.5900 0. 0. + 261 2.6000 0. 0. + 262 2.6100 0. 0. + 263 2.6200 0. 0. + 264 2.6300 0. 0. + 265 2.6400 0. 0. + 266 2.6500 0. 0. + 267 2.6600 0. 0. + 268 2.6700 0. 0. + 269 2.6800 0. 0. + 270 2.6900 0. 0. + 271 2.7000 0. 0. + 272 2.7100 0. 0. + 273 2.7200 0. 0. + 274 2.7300 0. 0. + 275 2.7400 0. 0. + 276 2.7500 0. 0. + 277 2.7600 0. 0. + 278 2.7700 0. 0. + 279 2.7800 0. 0. + 280 2.7900 0. 0. + 281 2.8000 0. 0. + 282 2.8100 0. 0. + 283 2.8200 0. 0. + 284 2.8300 0. 0. + 285 2.8400 0. 0. + 286 2.8500 0. 0. + 287 2.8600 0. 0. + 288 2.8700 0. 0. + 289 2.8800 0. 0. + 290 2.8900 0. 0. + 291 2.9000 0. 0. + 292 2.9100 0. 0. + 293 2.9200 0. 0. + 294 2.9300 0. 0. + 295 2.9400 0. 0. + 296 2.9500 0. 0. + 297 2.9600 0. 0. + 298 2.9700 0. 0. + 299 2.9800 0. 0. + 300 2.9900 0. 0. + 301 3.0000 0. 0. + 302 3.0100 0. 0. + 303 3.0200 0. 0. + 304 3.0300 0. 0. + 305 3.0400 0. 0. + 306 3.0500 0. 0. + 307 3.0600 0. 0. + 308 3.0700 0. 0. + 309 3.0800 0. 0. + 310 3.0900 0. 0. + 311 3.1000 0. 0. + 312 3.1100 0. 0. + 313 3.1200 0. 0. + 314 3.1300 0. 0. + 315 3.1400 0. 0. + 316 3.1500 0. 0. + 317 3.1600 0. 0. + 318 3.1700 0. 0. + 319 3.1800 0. 0. + 320 3.1900 0. 0. + 321 3.2000 0. 0. + 322 3.2100 0. 0. + 323 3.2200 0. 0. + 324 3.2300 0. 0. + 325 3.2400 0. 0. + 326 3.2500 0. 0. + 327 3.2600 0. 0. + 328 3.2700 0. 0. + 329 3.2800 0. 0. + 330 3.2900 0. 0. + 331 3.3000 0. 0. + 332 3.3100 0. 0. + 333 3.3200 0. 0. + 334 3.3300 0. 0. + 335 3.3400 0. 0. + 336 3.3500 0. 0. + 337 3.3600 0. 0. + 338 3.3700 0. 0. + 339 3.3800 0. 0. + 340 3.3900 0. 0. + 341 3.4000 0. 0. + 342 3.4100 0. 0. + 343 3.4200 0. 0. + 344 3.4300 0. 0. + 345 3.4400 0. 0. + 346 3.4500 0. 0. + 347 3.4600 0. 0. + 348 3.4700 0. 0. + 349 3.4800 0. 0. + 350 3.4900 0. 0. + 351 3.5000 0. 0. + 352 3.5100 0. 0. + 353 3.5200 0. 0. + 354 3.5300 0. 0. + 355 3.5400 0. 0. + 356 3.5500 0. 0. + 357 3.5600 0. 0. + 358 3.5700 0. 0. + 359 3.5800 0. 0. + 360 3.5900 0. 0. + 361 3.6000 0. 0. + 362 3.6100 0. 0. + 363 3.6200 0. 0. + 364 3.6300 0. 0. + 365 3.6400 0. 0. + 366 3.6500 0. 0. + 367 3.6600 0. 0. + 368 3.6700 0. 0. + 369 3.6800 0. 0. + 370 3.6900 0. 0. + 371 3.7000 0. 0. + 372 3.7100 0. 0. + 373 3.7200 0. 0. + 374 3.7300 0. 0. + 375 3.7400 0. 0. + 376 3.7500 0. 0. + 377 3.7600 0. 0. + 378 3.7700 0. 0. + 379 3.7800 0. 0. + 380 3.7900 0. 0. + 381 3.8000 0. 0. + 382 3.8100 0. 0. + 383 3.8200 0. 0. + 384 3.8300 0. 0. + 385 3.8400 0. 0. + 386 3.8500 0. 0. + 387 3.8600 0. 0. + 388 3.8700 0. 0. + 389 3.8800 0. 0. + 390 3.8900 0. 0. + 391 3.9000 0. 0. + 392 3.9100 0. 0. + 393 3.9200 0. 0. + 394 3.9300 0. 0. + 395 3.9400 0. 0. + 396 3.9500 0. 0. + 397 3.9600 0. 0. + 398 3.9700 0. 0. + 399 3.9800 0. 0. + 400 3.9900 0. 0. + 401 4.0000 0. 0. + 402 4.0100 0. 0. + 403 4.0200 0. 0. + 404 4.0300 0. 0. + 405 4.0400 0. 0. + 406 4.0500 0. 0. + 407 4.0600 0. 0. + 408 4.0700 0. 0. + 409 4.0800 0. 0. + 410 4.0900 0. 0. + 411 4.1000 0. 0. + 412 4.1100 0. 0. + 413 4.1200 0. 0. + 414 4.1300 0. 0. + 415 4.1400 0. 0. + 416 4.1500 0. 0. + 417 4.1600 0. 0. + 418 4.1700 0. 0. + 419 4.1800 0. 0. + 420 4.1900 0. 0. + 421 4.2000 0. 0. + 422 4.2100 0. 0. + 423 4.2200 0. 0. + 424 4.2300 0. 0. + 425 4.2400 0. 0. + 426 4.2500 0. 0. + 427 4.2600 0. 0. + 428 4.2700 0. 0. + 429 4.2800 0. 0. + 430 4.2900 0. 0. + 431 4.3000 0. 0. + 432 4.3100 0. 0. + 433 4.3200 0. 0. + 434 4.3300 0. 0. + 435 4.3400 0. 0. + 436 4.3500 0. 0. + 437 4.3600 0. 0. + 438 4.3700 0. 0. + 439 4.3800 0. 0. + 440 4.3900 0. 0. + 441 4.4000 0. 0. + 442 4.4100 0. 0. + 443 4.4200 0. 0. + 444 4.4300 0. 0. + 445 4.4400 0. 0. + 446 4.4500 0. 0. + 447 4.4600 0. 0. + 448 4.4700 0. 0. + 449 4.4800 0. 0. + 450 4.4900 0. 0. + 451 4.5000 0. 0. + 452 4.5100 0. 0. + 453 4.5200 0. 0. + 454 4.5300 0. 0. + 455 4.5400 0. 0. + 456 4.5500 0. 0. + 457 4.5600 0. 0. + 458 4.5700 0. 0. + 459 4.5800 0. 0. + 460 4.5900 0. 0. + 461 4.6000 0. 0. + 462 4.6100 0. 0. + 463 4.6200 0. 0. + 464 4.6300 0. 0. + 465 4.6400 0. 0. + 466 4.6500 0. 0. + 467 4.6600 0. 0. + 468 4.6700 0. 0. + 469 4.6800 0. 0. + 470 4.6900 0. 0. + 471 4.7000 0. 0. + 472 4.7100 0. 0. + 473 4.7200 0. 0. + 474 4.7300 0. 0. + 475 4.7400 0. 0. + 476 4.7500 0. 0. + 477 4.7600 0. 0. + 478 4.7700 0. 0. + 479 4.7800 0. 0. + 480 4.7900 0. 0. + 481 4.8000 0. 0. + 482 4.8100 0. 0. + 483 4.8200 0. 0. + 484 4.8300 0. 0. + 485 4.8400 0. 0. + 486 4.8500 0. 0. + 487 4.8600 0. 0. + 488 4.8700 0. 0. + 489 4.8800 0. 0. + 490 4.8900 0. 0. + 491 4.9000 0. 0. + 492 4.9100 0. 0. + 493 4.9200 0. 0. + 494 4.9300 0. 0. + 495 4.9400 0. 0. + 496 4.9500 0. 0. + 497 4.9600 0. 0. + 498 4.9700 0. 0. + 499 4.9800 0. 0. + 500 4.9900 0. 0. + 501 5.0000 0. 0. + 502 5.0100 0. 0. + 503 5.0200 0. 0. + 504 5.0300 0. 0. + 505 5.0400 0. 0. + 506 5.0500 0. 0. + 507 5.0600 0. 0. + 508 5.0700 0. 0. + 509 5.0800 0. 0. + 510 5.0900 0. 0. + 511 5.1000 0. 0. + 512 5.1100 0. 0. + 513 5.1200 0. 0. + 514 5.1300 0. 0. + 515 5.1400 0. 0. + 516 5.1500 0. 0. + 517 5.1600 0. 0. + 518 5.1700 0. 0. + 519 5.1800 0. 0. + 520 5.1900 0. 0. + 521 5.2000 0. 0. + 522 5.2100 0. 0. + 523 5.2200 0. 0. + 524 5.2300 0. 0. + 525 5.2400 0. 0. + 526 5.2500 0. 0. + 527 5.2600 0. 0. + 528 5.2700 0. 0. + 529 5.2800 0. 0. + 530 5.2900 0. 0. + 531 5.3000 0. 0. + 532 5.3100 0. 0. + 533 5.3200 0. 0. + 534 5.3300 0. 0. + 535 5.3400 0. 0. + 536 5.3500 0. 0. + 537 5.3600 0. 0. + 538 5.3700 0. 0. + 539 5.3800 0. 0. + 540 5.3900 0. 0. + 541 5.4000 0. 0. + 542 5.4100 0. 0. + 543 5.4200 0. 0. + 544 5.4300 0. 0. + 545 5.4400 0. 0. + 546 5.4500 0. 0. + 547 5.4600 0. 0. + 548 5.4700 0. 0. + 549 5.4800 0. 0. + 550 5.4900 0. 0. + 551 5.5000 0. 0. + 552 5.5100 0. 0. + 553 5.5200 0. 0. + 554 5.5300 0. 0. + 555 5.5400 0. 0. + 556 5.5500 0. 0. + 557 5.5600 0. 0. + 558 5.5700 0. 0. + 559 5.5800 0. 0. + 560 5.5900 0. 0. + 561 5.6000 0. 0. + 562 5.6100 0. 0. + 563 5.6200 0. 0. + 564 5.6300 0. 0. + 565 5.6400 0. 0. + 566 5.6500 0. 0. + 567 5.6600 0. 0. + 568 5.6700 0. 0. + 569 5.6800 0. 0. + 570 5.6900 0. 0. + 571 5.7000 0. 0. + 572 5.7100 0. 0. + 573 5.7200 0. 0. + 574 5.7300 0. 0. + 575 5.7400 0. 0. + 576 5.7500 0. 0. + 577 5.7600 0. 0. + 578 5.7700 0. 0. + 579 5.7800 0. 0. + 580 5.7900 0. 0. + 581 5.8000 0. 0. + 582 5.8100 0. 0. + 583 5.8200 0. 0. + 584 5.8300 0. 0. + 585 5.8400 0. 0. + 586 5.8500 0. 0. + 587 5.8600 0. 0. + 588 5.8700 0. 0. + 589 5.8800 0. 0. + 590 5.8900 0. 0. + 591 5.9000 0. 0. + 592 5.9100 0. 0. + 593 5.9200 0. 0. + 594 5.9300 0. 0. + 595 5.9400 0. 0. + 596 5.9500 0. 0. + 597 5.9600 0. 0. + 598 5.9700 0. 0. + 599 5.9800 0. 0. + 600 5.9900 0. 0. + 2 -2.9159785658699E+00 -4.7574726963570E-01 + 1 0.0000000000000E+00 -4.4872391479628E-10 9.6014946839550E-10 + 2 1.0000000000000E-02 1.0682717887143E-05 -2.2508883245372E-06 + 3 2.0000000000000E-02 8.5470324349640E-05 -1.8106420365262E-05 + 4 3.0000000000000E-02 2.8850934902043E-04 -6.1664894798847E-05 + 5 4.0000000000000E-02 6.8402372543789E-04 -1.4799837788900E-04 + 6 5.0000000000000E-02 1.3363389144656E-03 -2.9360598172708E-04 + 7 6.0000000000000E-02 2.3098888590982E-03 -5.1682751244006E-04 + 8 7.0000000000000E-02 3.6692005846669E-03 -8.3820542699521E-04 + 9 8.0000000000000E-02 5.4788517071846E-03 -1.2807839973802E-03 + 10 9.0000000000000E-02 7.8033966592136E-03 -1.8703357506983E-03 + 11 1.0000000000000E-01 1.0707258078248E-02 -2.6355066141221E-03 + 12 1.1000000000000E-01 1.4254580516384E-02 -3.6078727215827E-03 + 13 1.2000000000000E-01 1.8509044410200E-02 -4.8219035095550E-03 + 14 1.3000000000000E-01 2.3533639083049E-02 -6.3148275139877E-03 + 15 1.4000000000000E-01 2.9390394424398E-02 -8.1263991497761E-03 + 16 1.5000000000000E-01 3.6140071787705E-02 -1.0298566676615E-02 + 17 1.6000000000000E-01 4.3841815554186E-02 -1.2875043498086E-02 + 18 1.7000000000000E-01 5.2552767709534E-02 -1.5900786871904E-02 + 19 1.8000000000000E-01 6.2327648658168E-02 -1.9421389994648E-02 + 20 1.9000000000000E-01 7.3218308340415E-02 -2.3482395232850E-02 + 21 2.0000000000000E-01 8.5273252506636E-02 -2.8128537971474E-02 + 22 2.1000000000000E-01 9.8537149725299E-02 -3.3402932111847E-02 + 23 2.2000000000000E-01 1.1305032534601E-01 -3.9346209645917E-02 + 24 2.3000000000000E-01 1.2884824919162E-01 -4.5995627937066E-02 + 25 2.4000000000000E-01 1.4596102420559E-01 -5.3384159327851E-02 + 26 2.5000000000000E-01 1.6441288362207E-01 -6.1539578452525E-02 + 27 2.6000000000000E-01 1.8422170445049E-01 -7.0483563142115E-02 + 28 2.7000000000000E-01 2.0539854516705E-01 -8.0230825060527E-02 + 29 2.8000000000000E-01 2.2794721547990E-01 -9.0788286194397E-02 + 30 2.9000000000000E-01 2.5186388588100E-01 -1.0215431703419E-01 + 31 3.0000000000000E-01 2.7713674441562E-01 -1.1431805173012E-01 + 32 3.1000000000000E-01 3.0374570769383E-01 -1.2725879469015E-01 + 33 3.2000000000000E-01 3.3166219264028E-01 -1.4094553201726E-01 + 34 3.3000000000000E-01 3.6084895483655E-01 -1.5533655987490E-01 + 35 3.4000000000000E-01 3.9125999856193E-01 -1.7037924033839E-01 + 36 3.5000000000000E-01 4.2284056279454E-01 -1.8600989356100E-01 + 37 3.6000000000000E-01 4.5552718650548E-01 -2.0215383317774E-01 + 38 3.7000000000000E-01 4.8924785557946E-01 -2.1872554981862E-01 + 39 3.8000000000000E-01 5.2392223263775E-01 -2.3562904543471E-01 + 40 3.9000000000000E-01 5.5946196994130E-01 -2.5275831888871E-01 + 41 4.0000000000000E-01 5.9577110442784E-01 -2.6999800096087E-01 + 42 4.1000000000000E-01 6.3274653280433E-01 -2.8722413460625E-01 + 43 4.2000000000000E-01 6.7027856349201E-01 -3.0430509400699E-01 + 44 4.3000000000000E-01 7.0825154112311E-01 -3.2110263373006E-01 + 45 4.4000000000000E-01 7.4654453823189E-01 -3.3747305716063E-01 + 46 4.5000000000000E-01 7.8503210778600E-01 -3.5326849137111E-01 + 47 4.6000000000000E-01 8.2358508928167E-01 -3.6833825373666E-01 + 48 4.7000000000000E-01 8.6207146029299E-01 -3.8253029395112E-01 + 49 4.8000000000000E-01 9.0035722463604E-01 -3.9569269366181E-01 + 50 4.9000000000000E-01 9.3830732769326E-01 -4.0767520475107E-01 + 51 5.0000000000000E-01 9.7578658895445E-01 -4.1833080636958E-01 + 52 5.1000000000000E-01 1.0126606414760E+00 -4.2751726018844E-01 + 53 5.2000000000000E-01 1.0487968677457E+00 -4.3509864299751E-01 + 54 5.3000000000000E-01 1.0840653213739E+00 -4.4094683574517E-01 + 55 5.4000000000000E-01 1.1183396241103E+00 -4.4494294839501E-01 + 56 5.5000000000000E-01 1.1514978279193E+00 -4.4697866056623E-01 + 57 5.6000000000000E-01 1.1834232322180E+00 -4.4695745882341E-01 + 58 5.7000000000000E-01 1.2140051469073E+00 -4.4479575267651E-01 + 59 5.8000000000000E-01 1.2431395924779E+00 -4.4042385283029E-01 + 60 5.9000000000000E-01 1.2707299292624E+00 -4.3378679696454E-01 + 61 6.0000000000000E-01 1.2966874088059E+00 -4.2484501030924E-01 + 62 6.1000000000000E-01 1.3209316413387E+00 -4.1357479047603E-01 + 63 6.2000000000000E-01 1.3433909744367E+00 -3.9996860838767E-01 + 64 6.3000000000000E-01 1.3640027791340E+00 -3.8403521967792E-01 + 65 6.4000000000000E-01 1.3827136409918E+00 -3.6579958357827E-01 + 66 6.5000000000000E-01 1.3994794549105E+00 -3.4530258902843E-01 + 67 6.6000000000000E-01 1.4142654237775E+00 -3.2260059050257E-01 + 68 6.7000000000000E-01 1.4270459623555E+00 -2.9776475879429E-01 + 69 6.8000000000000E-01 1.4378045091142E+00 -2.7088025470740E-01 + 70 6.9000000000000E-01 1.4465332499719E+00 -2.4204523621684E-01 + 71 7.0000000000000E-01 1.4532327591292E+00 -2.1136971215420E-01 + 72 7.1000000000000E-01 1.4579115633157E+00 -1.7897425779603E-01 + 73 7.2000000000000E-01 1.4605856368297E+00 -1.4498860985540E-01 + 74 7.3000000000000E-01 1.4612778357006E+00 -1.0955016026275E-01 + 75 7.4000000000000E-01 1.4600172801377E+00 -7.2802369740434E-02 + 76 7.5000000000000E-01 1.4568386951303E+00 -3.4893123500723E-02 + 77 7.6000000000000E-01 1.4517817196239E+00 4.0269475958820E-03 + 78 7.7000000000000E-01 1.4448901951030E+00 4.3806156412207E-02 + 79 7.8000000000000E-01 1.4362114446591E+00 8.4293435103456E-02 + 80 7.9000000000000E-01 1.4257955537057E+00 1.2533997258568E-01 + 81 8.0000000000000E-01 1.4136946634194E+00 1.6680079000165E-01 + 82 8.1000000000000E-01 1.3999622877373E+00 2.0853623103770E-01 + 83 8.2000000000000E-01 1.3846526643242E+00 2.5041334505203E-01 + 84 8.3000000000000E-01 1.3678201493568E+00 2.9230714242255E-01 + 85 8.4000000000000E-01 1.3495186652421E+00 3.3410170329079E-01 + 86 8.5000000000000E-01 1.3298012095236E+00 3.7569112294668E-01 + 87 8.6000000000000E-01 1.3087194322345E+00 4.1698027943857E-01 + 88 8.7000000000000E-01 1.2863232878409E+00 4.5788541157325E-01 + 89 8.8000000000000E-01 1.2626607667077E+00 4.9833449825484E-01 + 90 8.9000000000000E-01 1.2377777097230E+00 5.3826743306201E-01 + 91 9.0000000000000E-01 1.2117177083555E+00 5.7763599103665E-01 + 92 9.1000000000000E-01 1.1845220910133E+00 6.1640358781063E-01 + 93 9.2000000000000E-01 1.1562299951464E+00 6.5454483438503E-01 + 94 9.3000000000000E-01 1.1268785230980E+00 6.9204489405024E-01 + 95 9.4000000000000E-01 1.0965029783009E+00 7.2889865104981E-01 + 96 9.5000000000000E-01 1.0651371770388E+00 7.6510970359853E-01 + 97 9.6000000000000E-01 1.0328138296826E+00 8.0068919671998E-01 + 98 9.7000000000000E-01 9.9956498407940E-01 8.3565451302663E-01 + 99 9.8000000000000E-01 9.6542252264209E-01 8.7002784198660E-01 + 100 9.9000000000000E-01 9.3041870367797E-01 9.0383465036315E-01 + 101 1.0000000000000E+00 8.9458673661607E-01 9.3710207834566E-01 + 102 1.0100000000000E+00 8.5796138006887E-01 9.6985728737814E-01 + 103 1.0200000000000E+00 8.2057955109895E-01 1.0021257868126E+00 + 104 1.0300000000000E+00 7.8248093366990E-01 1.0339297672435E+00 + 105 1.0400000000000E+00 7.4370857405021E-01 1.0652864687040E+00 + 106 1.0500000000000E+00 7.0430945091315E-01 1.0962066118140E+00 + 107 1.0600000000000E+00 6.6433500803951E-01 1.1266929194578E+00 + 108 1.0700000000000E+00 6.2384163788042E-01 1.1567387556417E+00 + 109 1.0800000000000E+00 5.8289110477564E-01 1.1863269068435E+00 + 110 1.0900000000000E+00 5.4155089733791E-01 1.2154285294316E+00 + 111 1.1000000000000E+00 4.9989450040305E-01 1.2440022846239E+00 + 112 1.1100000000000E+00 4.5800157799388E-01 1.2719936799956E+00 + 113 1.1200000000000E+00 4.1595805994147E-01 1.2993346337718E+00 + 114 1.1300000000000E+00 3.7385612613639E-01 1.3259432750744E+00 + 115 1.1400000000000E+00 3.3179408382199E-01 1.3517239899972E+00 + 116 1.1500000000000E+00 2.8987613488055E-01 1.3765677198767E+00 + 117 1.1600000000000E+00 2.4821203166977E-01 1.4003525144795E+00 + 118 1.1700000000000E+00 2.0691662162923E-01 1.4229443390750E+00 + 119 1.1800000000000E+00 1.6610928256344E-01 1.4441981305652E+00 + 120 1.1900000000000E+00 1.2591325219751E-01 1.4639590940552E+00 + 121 1.2000000000000E+00 8.6454857275386E-02 1.4820642275106E+00 + 122 1.2100000000000E+00 4.7862649088425E-02 1.4983440585495E+00 + 123 1.2200000000000E+00 1.0266453884876E-02 1.5126245739496E+00 + 124 1.2300000000000E+00 -2.6203651934293E-02 1.5247293192453E+00 + 125 1.2400000000000E+00 -6.1418430576078E-02 1.5344816428186E+00 + 126 1.2500000000000E+00 -9.5250623104683E-02 1.5417070562483E+00 + 127 1.2600000000000E+00 -1.2757612765828E-01 1.5462356803988E+00 + 128 1.2700000000000E+00 -1.5827520122349E-01 1.5479047448284E+00 + 129 1.2800000000000E+00 -1.8723366986382E-01 1.5465611066322E+00 + 130 1.2900000000000E+00 -2.1434413180044E-01 1.5420637538190E+00 + 131 1.3000000000000E+00 -2.3950713745398E-01 1.5342862577718E+00 + 132 1.3100000000000E+00 -2.6263233048618E-01 1.5231191392883E+00 + 133 1.3200000000000E+00 -2.8363953402645E-01 1.5084721131265E+00 + 134 1.3300000000000E+00 -3.0245976663900E-01 1.4902761769153E+00 + 135 1.3400000000000E+00 -3.1903617317472E-01 1.4684855117032E+00 + 136 1.3500000000000E+00 -3.3332485645399E-01 1.4430791633149E+00 + 137 1.3600000000000E+00 -3.4529559673153E-01 1.4140624760212E+00 + 138 1.3700000000000E+00 -3.5493244710069E-01 1.3814682528177E+00 + 139 1.3800000000000E+00 -3.6223419437208E-01 1.3453576197661E+00 + 140 1.3900000000000E+00 -3.6721467651105E-01 1.3058205753930E+00 + 141 1.4000000000000E+00 -3.6990294939913E-01 1.2629762099593E+00 + 142 1.4100000000000E+00 -3.7034329750797E-01 1.2169725835484E+00 + 143 1.4200000000000E+00 -3.6859508497753E-01 1.1679862562191E+00 + 144 1.4300000000000E+00 -3.6473244557915E-01 1.1162214679468E+00 + 145 1.4400000000000E+00 -3.5884381208238E-01 1.0619089706573E+00 + 146 1.4500000000000E+00 -3.5103128758999E-01 1.0053045192359E+00 + 147 1.4600000000000E+00 -3.4140986347007E-01 9.4668703300792E-01 + 148 1.4700000000000E+00 -3.3010649051906E-01 8.8635644365220E-01 + 149 1.4800000000000E+00 -3.1725901194828E-01 8.2463124985668E-01 + 150 1.4900000000000E+00 -3.0301496865087E-01 7.6184580315361E-01 + 151 1.5000000000000E+00 -2.8753028895810E-01 6.9834735323248E-01 + 152 1.5100000000000E+00 -2.7096787670350E-01 6.3449288456187E-01 + 153 1.5200000000000E+00 -2.5349611286260E-01 5.7064577931313E-01 + 154 1.5300000000000E+00 -2.3528728730319E-01 5.0717234432409E-01 + 155 1.5400000000000E+00 -2.1651597824153E-01 4.4443824211219E-01 + 156 1.5500000000000E+00 -1.9735739784541E-01 3.8280486773054E-01 + 157 1.5600000000000E+00 -1.7798572303807E-01 3.2262571451371E-01 + 158 1.5700000000000E+00 -1.5857243092754E-01 2.6424277246619E-01 + 159 1.5800000000000E+00 -1.3928465840809E-01 2.0798300318960E-01 + 160 1.5900000000000E+00 -1.2028360534946E-01 1.5415493481730E-01 + 161 1.6000000000000E+00 -1.0172300040562E-01 1.0304541942773E-01 + 162 1.6100000000000E+00 -8.3747647840742E-02 5.4916593849292E-02 + 163 1.6200000000000E+00 -6.6492072892564E-02 1.0003082663661E-02 + 164 1.6300000000000E+00 -5.0079282080133E-02 -3.1490520417598E-02 + 165 1.6400000000000E+00 -3.4619653534504E-02 -6.9391859741300E-02 + 166 1.6500000000000E+00 -2.0209970888541E-02 -1.0356268399419E-01 + 167 1.6600000000000E+00 -6.9326125422759E-03 -1.3390034608900E-01 + 168 1.6700000000000E+00 5.1450937684539E-03 -1.6033891552351E-01 + 169 1.6800000000000E+00 1.5971343200500E-02 -1.8284988674460E-01 + 170 1.6900000000000E+00 2.5510147072134E-02 -2.0144247196360E-01 + 171 1.7000000000000E+00 3.3741443644969E-02 -2.1616347197014E-01 + 172 1.7100000000000E+00 4.0661025180037E-02 -2.2709672371639E-01 + 173 1.7200000000000E+00 4.6280282345407E-02 -2.3436212872176E-01 + 174 1.7300000000000E+00 5.0625769366793E-02 -2.3811427161246E-01 + 175 1.7400000000000E+00 5.3738595594019E-02 -2.3854064329135E-01 + 176 1.7500000000000E+00 5.5673651377155E-02 -2.3585948826906E-01 + 177 1.7600000000000E+00 5.6498678268280E-02 -2.3031730049017E-01 + 178 1.7700000000000E+00 5.6293195574249E-02 -2.2218599652882E-01 + 179 1.7800000000000E+00 5.5147297143536E-02 -2.1175979921637E-01 + 180 1.7900000000000E+00 5.3160333953361E-02 -1.9935186855067E-01 + 181 1.8000000000000E+00 5.0439499600931E-02 -1.8529072027811E-01 + 182 1.8100000000000E+00 4.7098336948350E-02 -1.6991647482505E-01 + 183 1.8200000000000E+00 4.3255186881937E-02 -1.5357697754005E-01 + 184 1.8300000000000E+00 3.9031574875922E-02 -1.3662384938844E-01 + 185 1.8400000000000E+00 3.4550617260957E-02 -1.1940828713632E-01 + 186 1.8500000000000E+00 2.9935070408265E-02 -1.0227613402298E-01 + 187 1.8600000000000E+00 2.5303637614343E-02 -8.5561920316439E-02 + 188 1.8700000000000E+00 2.0770306591763E-02 -6.9586075877414E-02 + 189 1.8800000000000E+00 1.6449762334267E-02 -5.4656545024692E-02 + 190 1.8900000000000E+00 1.2449531002761E-02 -4.1059344616364E-02 + 191 1.9000000000000E+00 8.8686933437633E-03 -2.9055478478775E-02 + 192 1.9100000000000E+00 5.7967295264727E-03 -1.8878152158149E-02 + 193 1.9200000000000E+00 3.3137135277579E-03 -1.0734117043229E-02 + 194 1.9300000000000E+00 1.4781230253499E-03 -4.7654269484593E-03 + 195 1.9400000000000E+00 3.7424531802422E-04 -1.2013010593677E-03 + 196 1.9500000000000E+00 -3.6454342297712E-06 1.1643231976233E-05 + 197 1.9600000000000E+00 -6.6837132764144E-06 2.1330713101699E-05 + 198 1.9700 0. -0. + 199 1.9800 -0. 0. + 200 1.9900 -0. 0. + 201 2.0000 0. 0. + 202 2.0100 0. 0. + 203 2.0200 0. 0. + 204 2.0300 0. 0. + 205 2.0400 0. 0. + 206 2.0500 0. 0. + 207 2.0600 0. 0. + 208 2.0700 0. 0. + 209 2.0800 0. 0. + 210 2.0900 0. 0. + 211 2.1000 0. 0. + 212 2.1100 0. 0. + 213 2.1200 0. 0. + 214 2.1300 0. 0. + 215 2.1400 0. 0. + 216 2.1500 0. 0. + 217 2.1600 0. 0. + 218 2.1700 0. 0. + 219 2.1800 0. 0. + 220 2.1900 0. 0. + 221 2.2000 0. 0. + 222 2.2100 0. 0. + 223 2.2200 0. 0. + 224 2.2300 0. 0. + 225 2.2400 0. 0. + 226 2.2500 0. 0. + 227 2.2600 0. 0. + 228 2.2700 0. 0. + 229 2.2800 0. 0. + 230 2.2900 0. 0. + 231 2.3000 0. 0. + 232 2.3100 0. 0. + 233 2.3200 0. 0. + 234 2.3300 0. 0. + 235 2.3400 0. 0. + 236 2.3500 0. 0. + 237 2.3600 0. 0. + 238 2.3700 0. 0. + 239 2.3800 0. 0. + 240 2.3900 0. 0. + 241 2.4000 0. 0. + 242 2.4100 0. 0. + 243 2.4200 0. 0. + 244 2.4300 0. 0. + 245 2.4400 0. 0. + 246 2.4500 0. 0. + 247 2.4600 0. 0. + 248 2.4700 0. 0. + 249 2.4800 0. 0. + 250 2.4900 0. 0. + 251 2.5000 0. 0. + 252 2.5100 0. 0. + 253 2.5200 0. 0. + 254 2.5300 0. 0. + 255 2.5400 0. 0. + 256 2.5500 0. 0. + 257 2.5600 0. 0. + 258 2.5700 0. 0. + 259 2.5800 0. 0. + 260 2.5900 0. 0. + 261 2.6000 0. 0. + 262 2.6100 0. 0. + 263 2.6200 0. 0. + 264 2.6300 0. 0. + 265 2.6400 0. 0. + 266 2.6500 0. 0. + 267 2.6600 0. 0. + 268 2.6700 0. 0. + 269 2.6800 0. 0. + 270 2.6900 0. 0. + 271 2.7000 0. 0. + 272 2.7100 0. 0. + 273 2.7200 0. 0. + 274 2.7300 0. 0. + 275 2.7400 0. 0. + 276 2.7500 0. 0. + 277 2.7600 0. 0. + 278 2.7700 0. 0. + 279 2.7800 0. 0. + 280 2.7900 0. 0. + 281 2.8000 0. 0. + 282 2.8100 0. 0. + 283 2.8200 0. 0. + 284 2.8300 0. 0. + 285 2.8400 0. 0. + 286 2.8500 0. 0. + 287 2.8600 0. 0. + 288 2.8700 0. 0. + 289 2.8800 0. 0. + 290 2.8900 0. 0. + 291 2.9000 0. 0. + 292 2.9100 0. 0. + 293 2.9200 0. 0. + 294 2.9300 0. 0. + 295 2.9400 0. 0. + 296 2.9500 0. 0. + 297 2.9600 0. 0. + 298 2.9700 0. 0. + 299 2.9800 0. 0. + 300 2.9900 0. 0. + 301 3.0000 0. 0. + 302 3.0100 0. 0. + 303 3.0200 0. 0. + 304 3.0300 0. 0. + 305 3.0400 0. 0. + 306 3.0500 0. 0. + 307 3.0600 0. 0. + 308 3.0700 0. 0. + 309 3.0800 0. 0. + 310 3.0900 0. 0. + 311 3.1000 0. 0. + 312 3.1100 0. 0. + 313 3.1200 0. 0. + 314 3.1300 0. 0. + 315 3.1400 0. 0. + 316 3.1500 0. 0. + 317 3.1600 0. 0. + 318 3.1700 0. 0. + 319 3.1800 0. 0. + 320 3.1900 0. 0. + 321 3.2000 0. 0. + 322 3.2100 0. 0. + 323 3.2200 0. 0. + 324 3.2300 0. 0. + 325 3.2400 0. 0. + 326 3.2500 0. 0. + 327 3.2600 0. 0. + 328 3.2700 0. 0. + 329 3.2800 0. 0. + 330 3.2900 0. 0. + 331 3.3000 0. 0. + 332 3.3100 0. 0. + 333 3.3200 0. 0. + 334 3.3300 0. 0. + 335 3.3400 0. 0. + 336 3.3500 0. 0. + 337 3.3600 0. 0. + 338 3.3700 0. 0. + 339 3.3800 0. 0. + 340 3.3900 0. 0. + 341 3.4000 0. 0. + 342 3.4100 0. 0. + 343 3.4200 0. 0. + 344 3.4300 0. 0. + 345 3.4400 0. 0. + 346 3.4500 0. 0. + 347 3.4600 0. 0. + 348 3.4700 0. 0. + 349 3.4800 0. 0. + 350 3.4900 0. 0. + 351 3.5000 0. 0. + 352 3.5100 0. 0. + 353 3.5200 0. 0. + 354 3.5300 0. 0. + 355 3.5400 0. 0. + 356 3.5500 0. 0. + 357 3.5600 0. 0. + 358 3.5700 0. 0. + 359 3.5800 0. 0. + 360 3.5900 0. 0. + 361 3.6000 0. 0. + 362 3.6100 0. 0. + 363 3.6200 0. 0. + 364 3.6300 0. 0. + 365 3.6400 0. 0. + 366 3.6500 0. 0. + 367 3.6600 0. 0. + 368 3.6700 0. 0. + 369 3.6800 0. 0. + 370 3.6900 0. 0. + 371 3.7000 0. 0. + 372 3.7100 0. 0. + 373 3.7200 0. 0. + 374 3.7300 0. 0. + 375 3.7400 0. 0. + 376 3.7500 0. 0. + 377 3.7600 0. 0. + 378 3.7700 0. 0. + 379 3.7800 0. 0. + 380 3.7900 0. 0. + 381 3.8000 0. 0. + 382 3.8100 0. 0. + 383 3.8200 0. 0. + 384 3.8300 0. 0. + 385 3.8400 0. 0. + 386 3.8500 0. 0. + 387 3.8600 0. 0. + 388 3.8700 0. 0. + 389 3.8800 0. 0. + 390 3.8900 0. 0. + 391 3.9000 0. 0. + 392 3.9100 0. 0. + 393 3.9200 0. 0. + 394 3.9300 0. 0. + 395 3.9400 0. 0. + 396 3.9500 0. 0. + 397 3.9600 0. 0. + 398 3.9700 0. 0. + 399 3.9800 0. 0. + 400 3.9900 0. 0. + 401 4.0000 0. 0. + 402 4.0100 0. 0. + 403 4.0200 0. 0. + 404 4.0300 0. 0. + 405 4.0400 0. 0. + 406 4.0500 0. 0. + 407 4.0600 0. 0. + 408 4.0700 0. 0. + 409 4.0800 0. 0. + 410 4.0900 0. 0. + 411 4.1000 0. 0. + 412 4.1100 0. 0. + 413 4.1200 0. 0. + 414 4.1300 0. 0. + 415 4.1400 0. 0. + 416 4.1500 0. 0. + 417 4.1600 0. 0. + 418 4.1700 0. 0. + 419 4.1800 0. 0. + 420 4.1900 0. 0. + 421 4.2000 0. 0. + 422 4.2100 0. 0. + 423 4.2200 0. 0. + 424 4.2300 0. 0. + 425 4.2400 0. 0. + 426 4.2500 0. 0. + 427 4.2600 0. 0. + 428 4.2700 0. 0. + 429 4.2800 0. 0. + 430 4.2900 0. 0. + 431 4.3000 0. 0. + 432 4.3100 0. 0. + 433 4.3200 0. 0. + 434 4.3300 0. 0. + 435 4.3400 0. 0. + 436 4.3500 0. 0. + 437 4.3600 0. 0. + 438 4.3700 0. 0. + 439 4.3800 0. 0. + 440 4.3900 0. 0. + 441 4.4000 0. 0. + 442 4.4100 0. 0. + 443 4.4200 0. 0. + 444 4.4300 0. 0. + 445 4.4400 0. 0. + 446 4.4500 0. 0. + 447 4.4600 0. 0. + 448 4.4700 0. 0. + 449 4.4800 0. 0. + 450 4.4900 0. 0. + 451 4.5000 0. 0. + 452 4.5100 0. 0. + 453 4.5200 0. 0. + 454 4.5300 0. 0. + 455 4.5400 0. 0. + 456 4.5500 0. 0. + 457 4.5600 0. 0. + 458 4.5700 0. 0. + 459 4.5800 0. 0. + 460 4.5900 0. 0. + 461 4.6000 0. 0. + 462 4.6100 0. 0. + 463 4.6200 0. 0. + 464 4.6300 0. 0. + 465 4.6400 0. 0. + 466 4.6500 0. 0. + 467 4.6600 0. 0. + 468 4.6700 0. 0. + 469 4.6800 0. 0. + 470 4.6900 0. 0. + 471 4.7000 0. 0. + 472 4.7100 0. 0. + 473 4.7200 0. 0. + 474 4.7300 0. 0. + 475 4.7400 0. 0. + 476 4.7500 0. 0. + 477 4.7600 0. 0. + 478 4.7700 0. 0. + 479 4.7800 0. 0. + 480 4.7900 0. 0. + 481 4.8000 0. 0. + 482 4.8100 0. 0. + 483 4.8200 0. 0. + 484 4.8300 0. 0. + 485 4.8400 0. 0. + 486 4.8500 0. 0. + 487 4.8600 0. 0. + 488 4.8700 0. 0. + 489 4.8800 0. 0. + 490 4.8900 0. 0. + 491 4.9000 0. 0. + 492 4.9100 0. 0. + 493 4.9200 0. 0. + 494 4.9300 0. 0. + 495 4.9400 0. 0. + 496 4.9500 0. 0. + 497 4.9600 0. 0. + 498 4.9700 0. 0. + 499 4.9800 0. 0. + 500 4.9900 0. 0. + 501 5.0000 0. 0. + 502 5.0100 0. 0. + 503 5.0200 0. 0. + 504 5.0300 0. 0. + 505 5.0400 0. 0. + 506 5.0500 0. 0. + 507 5.0600 0. 0. + 508 5.0700 0. 0. + 509 5.0800 0. 0. + 510 5.0900 0. 0. + 511 5.1000 0. 0. + 512 5.1100 0. 0. + 513 5.1200 0. 0. + 514 5.1300 0. 0. + 515 5.1400 0. 0. + 516 5.1500 0. 0. + 517 5.1600 0. 0. + 518 5.1700 0. 0. + 519 5.1800 0. 0. + 520 5.1900 0. 0. + 521 5.2000 0. 0. + 522 5.2100 0. 0. + 523 5.2200 0. 0. + 524 5.2300 0. 0. + 525 5.2400 0. 0. + 526 5.2500 0. 0. + 527 5.2600 0. 0. + 528 5.2700 0. 0. + 529 5.2800 0. 0. + 530 5.2900 0. 0. + 531 5.3000 0. 0. + 532 5.3100 0. 0. + 533 5.3200 0. 0. + 534 5.3300 0. 0. + 535 5.3400 0. 0. + 536 5.3500 0. 0. + 537 5.3600 0. 0. + 538 5.3700 0. 0. + 539 5.3800 0. 0. + 540 5.3900 0. 0. + 541 5.4000 0. 0. + 542 5.4100 0. 0. + 543 5.4200 0. 0. + 544 5.4300 0. 0. + 545 5.4400 0. 0. + 546 5.4500 0. 0. + 547 5.4600 0. 0. + 548 5.4700 0. 0. + 549 5.4800 0. 0. + 550 5.4900 0. 0. + 551 5.5000 0. 0. + 552 5.5100 0. 0. + 553 5.5200 0. 0. + 554 5.5300 0. 0. + 555 5.5400 0. 0. + 556 5.5500 0. 0. + 557 5.5600 0. 0. + 558 5.5700 0. 0. + 559 5.5800 0. 0. + 560 5.5900 0. 0. + 561 5.6000 0. 0. + 562 5.6100 0. 0. + 563 5.6200 0. 0. + 564 5.6300 0. 0. + 565 5.6400 0. 0. + 566 5.6500 0. 0. + 567 5.6600 0. 0. + 568 5.6700 0. 0. + 569 5.6800 0. 0. + 570 5.6900 0. 0. + 571 5.7000 0. 0. + 572 5.7100 0. 0. + 573 5.7200 0. 0. + 574 5.7300 0. 0. + 575 5.7400 0. 0. + 576 5.7500 0. 0. + 577 5.7600 0. 0. + 578 5.7700 0. 0. + 579 5.7800 0. 0. + 580 5.7900 0. 0. + 581 5.8000 0. 0. + 582 5.8100 0. 0. + 583 5.8200 0. 0. + 584 5.8300 0. 0. + 585 5.8400 0. 0. + 586 5.8500 0. 0. + 587 5.8600 0. 0. + 588 5.8700 0. 0. + 589 5.8800 0. 0. + 590 5.8900 0. 0. + 591 5.9000 0. 0. + 592 5.9100 0. 0. + 593 5.9200 0. 0. + 594 5.9300 0. 0. + 595 5.9400 0. 0. + 596 5.9500 0. 0. + 597 5.9600 0. 0. + 598 5.9700 0. 0. + 599 5.9800 0. 0. + 600 5.9900 0. 0. + 4 + 1 0.0000000000000E+00 -2.7392696720782E+00 + 2 1.0000000000000E-02 -2.7392215082763E+00 + 3 2.0000000000000E-02 -2.7390768516102E+00 + 4 3.0000000000000E-02 -2.7388358333454E+00 + 5 4.0000000000000E-02 -2.7384985677445E+00 + 6 5.0000000000000E-02 -2.7380652140687E+00 + 7 6.0000000000000E-02 -2.7375359760041E+00 + 8 7.0000000000000E-02 -2.7369111008800E+00 + 9 8.0000000000000E-02 -2.7361908787147E+00 + 10 9.0000000000000E-02 -2.7353756411130E+00 + 11 1.0000000000000E-01 -2.7344657600146E+00 + 12 1.1000000000000E-01 -2.7334616463048E+00 + 13 1.2000000000000E-01 -2.7323637483000E+00 + 14 1.3000000000000E-01 -2.7311725501189E+00 + 15 1.4000000000000E-01 -2.7298885699537E+00 + 16 1.5000000000000E-01 -2.7285123582420E+00 + 17 1.6000000000000E-01 -2.7270444957643E+00 + 18 1.7000000000000E-01 -2.7254855916790E+00 + 19 1.8000000000000E-01 -2.7238362814954E+00 + 20 1.9000000000000E-01 -2.7220972250111E+00 + 21 2.0000000000000E-01 -2.7202691042068E+00 + 22 2.1000000000000E-01 -2.7183526211396E+00 + 23 2.2000000000000E-01 -2.7163484958079E+00 + 24 2.3000000000000E-01 -2.7142574640259E+00 + 25 2.4000000000000E-01 -2.7120802753135E+00 + 26 2.5000000000000E-01 -2.7098176907857E+00 + 27 2.6000000000000E-01 -2.7074704810876E+00 + 28 2.7000000000000E-01 -2.7050394243528E+00 + 29 2.8000000000000E-01 -2.7025253041926E+00 + 30 2.9000000000000E-01 -2.6999289077407E+00 + 31 3.0000000000000E-01 -2.6972510237380E+00 + 32 3.1000000000000E-01 -2.6944924406723E+00 + 33 3.2000000000000E-01 -2.6916539449686E+00 + 34 3.3000000000000E-01 -2.6887363192333E+00 + 35 3.4000000000000E-01 -2.6857403405683E+00 + 36 3.5000000000000E-01 -2.6826667789299E+00 + 37 3.6000000000000E-01 -2.6795163955609E+00 + 38 3.7000000000000E-01 -2.6762899414732E+00 + 39 3.8000000000000E-01 -2.6729881560004E+00 + 40 3.9000000000000E-01 -2.6696117654181E+00 + 41 4.0000000000000E-01 -2.6661614816019E+00 + 42 4.1000000000000E-01 -2.6626380007851E+00 + 43 4.2000000000000E-01 -2.6590420023580E+00 + 44 4.3000000000000E-01 -2.6553741477316E+00 + 45 4.4000000000000E-01 -2.6516350792775E+00 + 46 4.5000000000000E-01 -2.6478254193328E+00 + 47 4.6000000000000E-01 -2.6439457692683E+00 + 48 4.7000000000000E-01 -2.6399967086339E+00 + 49 4.8000000000000E-01 -2.6359787943761E+00 + 50 4.9000000000000E-01 -2.6318925601269E+00 + 51 5.0000000000000E-01 -2.6277385155786E+00 + 52 5.1000000000000E-01 -2.6235171459265E+00 + 53 5.2000000000000E-01 -2.6192289114155E+00 + 54 5.3000000000000E-01 -2.6148742469544E+00 + 55 5.4000000000000E-01 -2.6104535618319E+00 + 56 5.5000000000000E-01 -2.6059672395302E+00 + 57 5.6000000000000E-01 -2.6014156376233E+00 + 58 5.7000000000000E-01 -2.5967990877900E+00 + 59 5.8000000000000E-01 -2.5921178959213E+00 + 60 5.9000000000000E-01 -2.5873723423418E+00 + 61 6.0000000000000E-01 -2.5825626821384E+00 + 62 6.1000000000000E-01 -2.5776891455980E+00 + 63 6.2000000000000E-01 -2.5727519387619E+00 + 64 6.3000000000000E-01 -2.5677512440973E+00 + 65 6.4000000000000E-01 -2.5626872212827E+00 + 66 6.5000000000000E-01 -2.5575600081027E+00 + 67 6.6000000000000E-01 -2.5523697214700E+00 + 68 6.7000000000000E-01 -2.5471164585525E+00 + 69 6.8000000000000E-01 -2.5418002980204E+00 + 70 6.9000000000000E-01 -2.5364213013892E+00 + 71 7.0000000000000E-01 -2.5309795144799E+00 + 72 7.1000000000000E-01 -2.5254749689846E+00 + 73 7.2000000000000E-01 -2.5199076841129E+00 + 74 7.3000000000000E-01 -2.5142776683317E+00 + 75 7.4000000000000E-01 -2.5085849212046E+00 + 76 7.5000000000000E-01 -2.5028294352977E+00 + 77 7.6000000000000E-01 -2.4970111981380E+00 + 78 7.7000000000000E-01 -2.4911301942510E+00 + 79 7.8000000000000E-01 -2.4851864072580E+00 + 80 7.9000000000000E-01 -2.4791798219786E+00 + 81 8.0000000000000E-01 -2.4731104265866E+00 + 82 8.1000000000000E-01 -2.4669782147954E+00 + 83 8.2000000000000E-01 -2.4607831880195E+00 + 84 8.3000000000000E-01 -2.4545253575707E+00 + 85 8.4000000000000E-01 -2.4482047467971E+00 + 86 8.5000000000000E-01 -2.4418213932385E+00 + 87 8.6000000000000E-01 -2.4353753507197E+00 + 88 8.7000000000000E-01 -2.4288666914030E+00 + 89 8.8000000000000E-01 -2.4222955077720E+00 + 90 8.9000000000000E-01 -2.4156619145433E+00 + 91 9.0000000000000E-01 -2.4089660505312E+00 + 92 9.1000000000000E-01 -2.4022080803967E+00 + 93 9.2000000000000E-01 -2.3953881962075E+00 + 94 9.3000000000000E-01 -2.3885066191329E+00 + 95 9.4000000000000E-01 -2.3815636007013E+00 + 96 9.5000000000000E-01 -2.3745594241945E+00 + 97 9.6000000000000E-01 -2.3674944057656E+00 + 98 9.7000000000000E-01 -2.3603688954939E+00 + 99 9.8000000000000E-01 -2.3531832782298E+00 + 100 9.9000000000000E-01 -2.3459379743736E+00 + 101 1.0000000000000E+00 -2.3386334404307E+00 + 102 1.0100000000000E+00 -2.3312701694836E+00 + 103 1.0200000000000E+00 -2.3238486914660E+00 + 104 1.0300000000000E+00 -2.3163695733160E+00 + 105 1.0400000000000E+00 -2.3088334189652E+00 + 106 1.0500000000000E+00 -2.3012408692183E+00 + 107 1.0600000000000E+00 -2.2935926014450E+00 + 108 1.0700000000000E+00 -2.2858893291832E+00 + 109 1.0800000000000E+00 -2.2781318015886E+00 + 110 1.0900000000000E+00 -2.2703208027864E+00 + 111 1.1000000000000E+00 -2.2624571510801E+00 + 112 1.1100000000000E+00 -2.2545416981060E+00 + 113 1.1200000000000E+00 -2.2465753278420E+00 + 114 1.1300000000000E+00 -2.2385589555852E+00 + 115 1.1400000000000E+00 -2.2304935268293E+00 + 116 1.1500000000000E+00 -2.2223800160795E+00 + 117 1.1600000000000E+00 -2.2142194256645E+00 + 118 1.1700000000000E+00 -2.2060127844444E+00 + 119 1.1800000000000E+00 -2.1977611465812E+00 + 120 1.1900000000000E+00 -2.1894655902116E+00 + 121 1.2000000000000E+00 -2.1811272162064E+00 + 122 1.2100000000000E+00 -2.1727471468867E+00 + 123 1.2200000000000E+00 -2.1643265247828E+00 + 124 1.2300000000000E+00 -2.1558665114616E+00 + 125 1.2400000000000E+00 -2.1473682863420E+00 + 126 1.2500000000000E+00 -2.1388330456416E+00 + 127 1.2600000000000E+00 -2.1302620013227E+00 + 128 1.2700000000000E+00 -2.1216563801696E+00 + 129 1.2800000000000E+00 -2.1130174229145E+00 + 130 1.2900000000000E+00 -2.1043463834652E+00 + 131 1.3000000000000E+00 -2.0956445282327E+00 + 132 1.3100000000000E+00 -2.0869131355504E+00 + 133 1.3200000000000E+00 -2.0781534951886E+00 + 134 1.3300000000000E+00 -2.0693669079889E+00 + 135 1.3400000000000E+00 -2.0605546855949E+00 + 136 1.3500000000000E+00 -2.0517181502593E+00 + 137 1.3600000000000E+00 -2.0428586348117E+00 + 138 1.3700000000000E+00 -2.0339774826429E+00 + 139 1.3800000000000E+00 -2.0250760478601E+00 + 140 1.3900000000000E+00 -2.0161556954684E+00 + 141 1.4000000000000E+00 -2.0072178016613E+00 + 142 1.4100000000000E+00 -1.9982637541849E+00 + 143 1.4200000000000E+00 -1.9892949527564E+00 + 144 1.4300000000000E+00 -1.9803128095323E+00 + 145 1.4400000000000E+00 -1.9713187496517E+00 + 146 1.4500000000000E+00 -1.9623142117814E+00 + 147 1.4600000000000E+00 -1.9533006487064E+00 + 148 1.4700000000000E+00 -1.9442795279448E+00 + 149 1.4800000000000E+00 -1.9352523323372E+00 + 150 1.4900000000000E+00 -1.9262205606730E+00 + 151 1.5000000000000E+00 -1.9171857282677E+00 + 152 1.5100000000000E+00 -1.9081493675410E+00 + 153 1.5200000000000E+00 -1.8991130285386E+00 + 154 1.5300000000000E+00 -1.8900782794434E+00 + 155 1.5400000000000E+00 -1.8810467070023E+00 + 156 1.5500000000000E+00 -1.8720199169182E+00 + 157 1.5600000000000E+00 -1.8629995341791E+00 + 158 1.5700000000000E+00 -1.8539872032912E+00 + 159 1.5800000000000E+00 -1.8449845884704E+00 + 160 1.5900000000000E+00 -1.8359933737254E+00 + 161 1.6000000000000E+00 -1.8270152628724E+00 + 162 1.6100000000000E+00 -1.8180519794425E+00 + 163 1.6200000000000E+00 -1.8091052665206E+00 + 164 1.6300000000000E+00 -1.8001768864746E+00 + 165 1.6400000000000E+00 -1.7912686205786E+00 + 166 1.6500000000000E+00 -1.7823822685659E+00 + 167 1.6600000000000E+00 -1.7735196480544E+00 + 168 1.6700000000000E+00 -1.7646825938868E+00 + 169 1.6800000000000E+00 -1.7558729573566E+00 + 170 1.6900000000000E+00 -1.7470926053490E+00 + 171 1.7000000000000E+00 -1.7383434193649E+00 + 172 1.7100000000000E+00 -1.7296272944353E+00 + 173 1.7200000000000E+00 -1.7209461379579E+00 + 174 1.7300000000000E+00 -1.7123018684072E+00 + 175 1.7400000000000E+00 -1.7036964139401E+00 + 176 1.7500000000000E+00 -1.6951317109239E+00 + 177 1.7600000000000E+00 -1.6866097023351E+00 + 178 1.7700000000000E+00 -1.6781323360738E+00 + 179 1.7800000000000E+00 -1.6697015631729E+00 + 180 1.7900000000000E+00 -1.6613193359162E+00 + 181 1.8000000000000E+00 -1.6529876058918E+00 + 182 1.8100000000000E+00 -1.6447083218923E+00 + 183 1.8200000000000E+00 -1.6364834271738E+00 + 184 1.8300000000000E+00 -1.6283148603816E+00 + 185 1.8400000000000E+00 -1.6202045298086E+00 + 186 1.8500000000000E+00 -1.6121542447919E+00 + 187 1.8600000000000E+00 -1.6041656615430E+00 + 188 1.8700000000000E+00 -1.5962402808528E+00 + 189 1.8800000000000E+00 -1.5883794485976E+00 + 190 1.8900000000000E+00 -1.5805843494204E+00 + 191 1.9000000000000E+00 -1.5728560058728E+00 + 192 1.9100000000000E+00 -1.5651953391874E+00 + 193 1.9200000000000E+00 -1.5576031405110E+00 + 194 1.9300000000000E+00 -1.5500783944914E+00 + 195 1.9400000000000E+00 -1.5426169004064E+00 + 196 1.9500000000000E+00 -1.5352137799514E+00 + 197 1.9600000000000E+00 -1.5278672652558E+00 + 198 1.9700000000000E+00 -1.5205758106563E+00 + 199 1.9800000000000E+00 -1.5133380662266E+00 + 200 1.9900000000000E+00 -1.5061540435633E+00 + 201 2.0000000000000E+00 -1.4990236677885E+00 + 202 2.0100000000000E+00 -1.4919461982952E+00 + 203 2.0200000000000E+00 -1.4849213354008E+00 + 204 2.0300000000000E+00 -1.4779486183207E+00 + 205 2.0400000000000E+00 -1.4710275932847E+00 + 206 2.0500000000000E+00 -1.4641578020526E+00 + 207 2.0600000000000E+00 -1.4573387805689E+00 + 208 2.0700000000000E+00 -1.4505700646711E+00 + 209 2.0800000000000E+00 -1.4438511924657E+00 + 210 2.0900000000000E+00 -1.4371817067600E+00 + 211 2.1000000000000E+00 -1.4305611570724E+00 + 212 2.1100000000000E+00 -1.4239891012947E+00 + 213 2.1200000000000E+00 -1.4174651070373E+00 + 214 2.1300000000000E+00 -1.4109887526934E+00 + 215 2.1400000000000E+00 -1.4045596282553E+00 + 216 2.1500000000000E+00 -1.3981773359026E+00 + 217 2.1600000000000E+00 -1.3918414903981E+00 + 218 2.1700000000000E+00 -1.3855517193118E+00 + 219 2.1800000000000E+00 -1.3793076630944E+00 + 220 2.1900000000000E+00 -1.3731089750205E+00 + 221 2.2000000000000E+00 -1.3669553210221E+00 + 222 2.2100000000000E+00 -1.3608463794260E+00 + 223 2.2200000000000E+00 -1.3547818406103E+00 + 224 2.2300000000000E+00 -1.3487614065950E+00 + 225 2.2400000000000E+00 -1.3427847905756E+00 + 226 2.2500000000000E+00 -1.3368517164110E+00 + 227 2.2600000000000E+00 -1.3309619180764E+00 + 228 2.2700000000000E+00 -1.3251151390869E+00 + 229 2.2800000000000E+00 -1.3193111318998E+00 + 230 2.2900000000000E+00 -1.3135496573012E+00 + 231 2.3000000000000E+00 -1.3078304837842E+00 + 232 2.3100000000000E+00 -1.3021533869206E+00 + 233 2.3200000000000E+00 -1.2965181487319E+00 + 234 2.3300000000000E+00 -1.2909245570619E+00 + 235 2.3400000000000E+00 -1.2853724049561E+00 + 236 2.3500000000000E+00 -1.2798614900470E+00 + 237 2.3600000000000E+00 -1.2743916139510E+00 + 238 2.3700000000000E+00 -1.2689625816765E+00 + 239 2.3800000000000E+00 -1.2635742010459E+00 + 240 2.3900000000000E+00 -1.2582262821321E+00 + 241 2.4000000000000E+00 -1.2529186367120E+00 + 242 2.4100000000000E+00 -1.2476510777363E+00 + 243 2.4200000000000E+00 -1.2424234188178E+00 + 244 2.4300000000000E+00 -1.2372354737392E+00 + 245 2.4400000000000E+00 -1.2320870559789E+00 + 246 2.4500000000000E+00 -1.2269779782581E+00 + 247 2.4600000000000E+00 -1.2219080521082E+00 + 248 2.4700000000000E+00 -1.2168770874593E+00 + 249 2.4800000000000E+00 -1.2118848922500E+00 + 250 2.4900000000000E+00 -1.2069312720584E+00 + 251 2.5000000000000E+00 -1.2020160297568E+00 + 252 2.5100000000000E+00 -1.1971389651873E+00 + 253 2.5200000000000E+00 -1.1922998748602E+00 + 254 2.5300000000000E+00 -1.1874985516761E+00 + 255 2.5400000000000E+00 -1.1827347846701E+00 + 256 2.5500000000000E+00 -1.1780083587793E+00 + 257 2.5600000000000E+00 -1.1733190546339E+00 + 258 2.5700000000000E+00 -1.1686666483712E+00 + 259 2.5800000000000E+00 -1.1640509114734E+00 + 260 2.5900000000000E+00 -1.1594716106279E+00 + 261 2.6000000000000E+00 -1.1549285076122E+00 + 262 2.6100000000000E+00 -1.1504213592006E+00 + 263 2.6200000000000E+00 -1.1459499170948E+00 + 264 2.6300000000000E+00 -1.1415139278775E+00 + 265 2.6400000000000E+00 -1.1371131329881E+00 + 266 2.6500000000000E+00 -1.1327472687211E+00 + 267 2.6600000000000E+00 -1.1284160662466E+00 + 268 2.6700000000000E+00 -1.1241192516519E+00 + 269 2.6800000000000E+00 -1.1198565460052E+00 + 270 2.6900000000000E+00 -1.1156276654393E+00 + 271 2.7000000000000E+00 -1.1114323212554E+00 + 272 2.7100000000000E+00 -1.1072702200469E+00 + 273 2.7200000000000E+00 -1.1031410638414E+00 + 274 2.7300000000000E+00 -1.0990445502613E+00 + 275 2.7400000000000E+00 -1.0949803727018E+00 + 276 2.7500000000000E+00 -1.0909482205245E+00 + 277 2.7600000000000E+00 -1.0869477792676E+00 + 278 2.7700000000000E+00 -1.0829787308702E+00 + 279 2.7800000000000E+00 -1.0790407539110E+00 + 280 2.7900000000000E+00 -1.0751335238584E+00 + 281 2.8000000000000E+00 -1.0712567133333E+00 + 282 2.8100000000000E+00 -1.0674099923826E+00 + 283 2.8200000000000E+00 -1.0635930287616E+00 + 284 2.8300000000000E+00 -1.0598054882244E+00 + 285 2.8400000000000E+00 -1.0560470348224E+00 + 286 2.8500000000000E+00 -1.0523173312087E+00 + 287 2.8600000000000E+00 -1.0486160389468E+00 + 288 2.8700000000000E+00 -1.0449428188234E+00 + 289 2.8800000000000E+00 -1.0412973311637E+00 + 290 2.8900000000000E+00 -1.0376792361481E+00 + 291 2.9000000000000E+00 -1.0340881941293E+00 + 292 2.9100000000000E+00 -1.0305238659480E+00 + 293 2.9200000000000E+00 -1.0269859132470E+00 + 294 2.9300000000000E+00 -1.0234739987826E+00 + 295 2.9400000000000E+00 -1.0199877867311E+00 + 296 2.9500000000000E+00 -1.0165269429903E+00 + 297 2.9600000000000E+00 -1.0130911354756E+00 + 298 2.9700000000000E+00 -1.0096800344086E+00 + 299 2.9800000000000E+00 -1.0062933125969E+00 + 300 2.9900000000000E+00 -1.0029306457071E+00 + 301 3.0000000000000E+00 -9.9959171252634E-01 + 302 3.0100000000000E+00 -9.9627619521478E-01 + 303 3.0200000000000E+00 -9.9298377954643E-01 + 304 3.0300000000000E+00 -9.8971415513869E-01 + 305 3.0400000000000E+00 -9.8646701566985E-01 + 306 3.0500000000000E+00 -9.8324205908380E-01 + 307 3.0600000000000E+00 -9.8003898778169E-01 + 308 3.0700000000000E+00 -9.7685750880018E-01 + 309 3.0800000000000E+00 -9.7369733397583E-01 + 310 3.0900000000000E+00 -9.7055818009581E-01 + 311 3.1000000000000E+00 -9.6743976903398E-01 + 312 3.1100000000000E+00 -9.6434182787269E-01 + 313 3.1200000000000E+00 -9.6126408901037E-01 + 314 3.1300000000000E+00 -9.5820629025478E-01 + 315 3.1400000000000E+00 -9.5516817490141E-01 + 316 3.1500000000000E+00 -9.5214949179765E-01 + 317 3.1600000000000E+00 -9.4914999539334E-01 + 318 3.1700000000000E+00 -9.4616944577760E-01 + 319 3.1800000000000E+00 -9.4320760869717E-01 + 320 3.1900000000000E+00 -9.4026425556509E-01 + 321 3.2000000000000E+00 -9.3733916347478E-01 + 322 3.2100000000000E+00 -9.3443211517651E-01 + 323 3.2200000000000E+00 -9.3154289900027E-01 + 324 3.2300000000000E+00 -9.2867130883439E-01 + 325 3.2400000000000E+00 -9.2581714414478E-01 + 326 3.2500000000000E+00 -9.2298020988018E-01 + 327 3.2600000000000E+00 -9.2016031633082E-01 + 328 3.2700000000000E+00 -9.1735727907065E-01 + 329 3.2800000000000E+00 -9.1457091889968E-01 + 330 3.2900000000000E+00 -9.1180106172571E-01 + 331 3.3000000000000E+00 -9.0904753844164E-01 + 332 3.3100000000000E+00 -9.0631018481175E-01 + 333 3.3200000000000E+00 -9.0358884134703E-01 + 334 3.3300000000000E+00 -9.0088335317121E-01 + 335 3.3400000000000E+00 -8.9819356988200E-01 + 336 3.3500000000000E+00 -8.9551934540733E-01 + 337 3.3600000000000E+00 -8.9286053785672E-01 + 338 3.3700000000000E+00 -8.9021700936879E-01 + 339 3.3800000000000E+00 -8.8758862595533E-01 + 340 3.3900000000000E+00 -8.8497525734261E-01 + 341 3.4000000000000E+00 -8.8237677681034E-01 + 342 3.4100000000000E+00 -8.7979306102931E-01 + 343 3.4200000000000E+00 -8.7722398989801E-01 + 344 3.4300000000000E+00 -8.7466944637868E-01 + 345 3.4400000000000E+00 -8.7212931633355E-01 + 346 3.4500000000000E+00 -8.6960348836191E-01 + 347 3.4600000000000E+00 -8.6709185363832E-01 + 348 3.4700000000000E+00 -8.6459430575260E-01 + 349 3.4800000000000E+00 -8.6211074055181E-01 + 350 3.4900000000000E+00 -8.5964105598529E-01 + 351 3.5000000000000E+00 -8.5718515195256E-01 + 352 3.5100000000000E+00 -8.5474293015498E-01 + 353 3.5200000000000E+00 -8.5231429395122E-01 + 354 3.5300000000000E+00 -8.4989914821718E-01 + 355 3.5400000000000E+00 -8.4749739921054E-01 + 356 3.5500000000000E+00 -8.4510895444038E-01 + 357 3.5600000000000E+00 -8.4273372254212E-01 + 358 3.5700000000000E+00 -8.4037161315801E-01 + 359 3.5800000000000E+00 -8.3802253682354E-01 + 360 3.5900000000000E+00 -8.3568640485969E-01 + 361 3.6000000000000E+00 -8.3336312927172E-01 + 362 3.6100000000000E+00 -8.3105262265391E-01 + 363 3.6200000000000E+00 -8.2875479810132E-01 + 364 3.6300000000000E+00 -8.2646956912769E-01 + 365 3.6400000000000E+00 -8.2419684959032E-01 + 366 3.6500000000000E+00 -8.2193655362146E-01 + 367 3.6600000000000E+00 -8.1968859556651E-01 + 368 3.6700000000000E+00 -8.1745288992889E-01 + 369 3.6800000000000E+00 -8.1522935132148E-01 + 370 3.6900000000000E+00 -8.1301789442483E-01 + 371 3.7000000000000E+00 -8.1081843395154E-01 + 372 3.7100000000000E+00 -8.0863088461730E-01 + 373 3.7200000000000E+00 -8.0645516111781E-01 + 374 3.7300000000000E+00 -8.0429117811201E-01 + 375 3.7400000000000E+00 -8.0213885021080E-01 + 376 3.7500000000000E+00 -7.9999809197169E-01 + 377 3.7600000000000E+00 -7.9786881789860E-01 + 378 3.7700000000000E+00 -7.9575094244686E-01 + 379 3.7800000000000E+00 -7.9364438003298E-01 + 380 3.7900000000000E+00 -7.9154904504897E-01 + 381 3.8000000000000E+00 -7.8946485188102E-01 + 382 3.8100000000000E+00 -7.8739171493197E-01 + 383 3.8200000000000E+00 -7.8532954864754E-01 + 384 3.8300000000000E+00 -7.8327826754575E-01 + 385 3.8400000000000E+00 -7.8123778624929E-01 + 386 3.8500000000000E+00 -7.7920801952063E-01 + 387 3.8600000000000E+00 -7.7718888229928E-01 + 388 3.8700000000000E+00 -7.7518028974105E-01 + 389 3.8800000000000E+00 -7.7318215725890E-01 + 390 3.8900000000000E+00 -7.7119440056505E-01 + 391 3.9000000000000E+00 -7.6921693571407E-01 + 392 3.9100000000000E+00 -7.6724967914646E-01 + 393 3.9200000000000E+00 -7.6529254773266E-01 + 394 3.9300000000000E+00 -7.6334545881692E-01 + 395 3.9400000000000E+00 -7.6140833026093E-01 + 396 3.9500000000000E+00 -7.5948108048687E-01 + 397 3.9600000000000E+00 -7.5756362851946E-01 + 398 3.9700000000000E+00 -7.5565589402712E-01 + 399 3.9800000000000E+00 -7.5375779736145E-01 + 400 3.9900000000000E+00 -7.5186925959541E-01 + 401 4.0000000000000E+00 -7.4999020255949E-01 + 402 4.0100000000000E+00 -7.4812054887597E-01 + 403 4.0200000000000E+00 -7.4626022199115E-01 + 404 4.0300000000000E+00 -7.4440914620490E-01 + 405 4.0400000000000E+00 -7.4256724669826E-01 + 406 4.0500000000000E+00 -7.4073444955798E-01 + 407 4.0600000000000E+00 -7.3891068179876E-01 + 408 4.0700000000000E+00 -7.3709587138264E-01 + 409 4.0800000000000E+00 -7.3528994723541E-01 + 410 4.0900000000000E+00 -7.3349283926065E-01 + 411 4.1000000000000E+00 -7.3170447835033E-01 + 412 4.1100000000000E+00 -7.2992479639306E-01 + 413 4.1200000000000E+00 -7.2815372627921E-01 + 414 4.1300000000000E+00 -7.2639120190322E-01 + 415 4.1400000000000E+00 -7.2463715816354E-01 + 416 4.1500000000000E+00 -7.2289153095920E-01 + 417 4.1600000000000E+00 -7.2115425718404E-01 + 418 4.1700000000000E+00 -7.1942527471858E-01 + 419 4.1800000000000E+00 -7.1770452241953E-01 + 420 4.1900000000000E+00 -7.1599194010733E-01 + 421 4.2000000000000E+00 -7.1428746855019E-01 + 422 4.2100000000000E+00 -7.1259104944647E-01 + 423 4.2200000000000E+00 -7.1090262540564E-01 + 424 4.2300000000000E+00 -7.0922213992759E-01 + 425 4.2400000000000E+00 -7.0754953738037E-01 + 426 4.2500000000000E+00 -7.0588476297565E-01 + 427 4.2600000000000E+00 -7.0422776274322E-01 + 428 4.2700000000000E+00 -7.0257848350450E-01 + 429 4.2800000000000E+00 -7.0093687284496E-01 + 430 4.2900000000000E+00 -6.9930287908582E-01 + 431 4.3000000000000E+00 -6.9767645125496E-01 + 432 4.3100000000000E+00 -6.9605753905740E-01 + 433 4.3200000000000E+00 -6.9444609284538E-01 + 434 4.3300000000000E+00 -6.9284206358849E-01 + 435 4.3400000000000E+00 -6.9124540284342E-01 + 436 4.3500000000000E+00 -6.8965606272425E-01 + 437 4.3600000000000E+00 -6.8807399587271E-01 + 438 4.3700000000000E+00 -6.8649915542902E-01 + 439 4.3800000000000E+00 -6.8493149500333E-01 + 440 4.3900000000000E+00 -6.8337096864764E-01 + 441 4.4000000000000E+00 -6.8181753082872E-01 + 442 4.4100000000000E+00 -6.8027113640195E-01 + 443 4.4200000000000E+00 -6.7873174058593E-01 + 444 4.4300000000000E+00 -6.7719929893858E-01 + 445 4.4400000000000E+00 -6.7567376733412E-01 + 446 4.4500000000000E+00 -6.7415510194144E-01 + 447 4.4600000000000E+00 -6.7264325920395E-01 + 448 4.4700000000000E+00 -6.7113819582051E-01 + 449 4.4800000000000E+00 -6.6963986872814E-01 + 450 4.4900000000000E+00 -6.6814823508609E-01 + 451 4.5000000000000E+00 -6.6666325226126E-01 + 452 4.5100000000000E+00 -6.6518487781552E-01 + 453 4.5200000000000E+00 -6.6371306949426E-01 + 454 4.5300000000000E+00 -6.6224778521659E-01 + 455 4.5400000000000E+00 -6.6078898306729E-01 + 456 4.5500000000000E+00 -6.5933662128985E-01 + 457 4.5600000000000E+00 -6.5789065828148E-01 + 458 4.5700000000000E+00 -6.5645105258944E-01 + 459 4.5800000000000E+00 -6.5501776290853E-01 + 460 4.5900000000000E+00 -6.5359074808053E-01 + 461 4.6000000000000E+00 -6.5216996709450E-01 + 462 4.6100000000000E+00 -6.5075537908853E-01 + 463 4.6200000000000E+00 -6.4934694335288E-01 + 464 4.6300000000000E+00 -6.4794461933400E-01 + 465 4.6400000000000E+00 -6.4654836663979E-01 + 466 4.6500000000000E+00 -6.4515814504589E-01 + 467 4.6600000000000E+00 -6.4377391450273E-01 + 468 4.6700000000000E+00 -6.4239563514361E-01 + 469 4.6800000000000E+00 -6.4102326729343E-01 + 470 4.6900000000000E+00 -6.3965677147801E-01 + 471 4.7000000000000E+00 -6.3829610843415E-01 + 472 4.7100000000000E+00 -6.3694123912003E-01 + 473 4.7200000000000E+00 -6.3559212472604E-01 + 474 4.7300000000000E+00 -6.3424872668589E-01 + 475 4.7400000000000E+00 -6.3291100668792E-01 + 476 4.7500000000000E+00 -6.3157892668660E-01 + 477 4.7600000000000E+00 -6.3025244891382E-01 + 478 4.7700000000000E+00 -6.2893153589043E-01 + 479 4.7800000000000E+00 -6.2761615043734E-01 + 480 4.7900000000000E+00 -6.2630625568650E-01 + 481 4.8000000000000E+00 -6.2500181509166E-01 + 482 4.8100000000000E+00 -6.2370279243859E-01 + 483 4.8200000000000E+00 -6.2240915185482E-01 + 484 4.8300000000000E+00 -6.2112085781907E-01 + 485 4.8400000000000E+00 -6.1983787516985E-01 + 486 4.8500000000000E+00 -6.1856016911342E-01 + 487 4.8600000000000E+00 -6.1728770523141E-01 + 488 4.8700000000000E+00 -6.1602044948715E-01 + 489 4.8800000000000E+00 -6.1475836823152E-01 + 490 4.8900000000000E+00 -6.1350142820814E-01 + 491 4.9000000000000E+00 -6.1224959655726E-01 + 492 4.9100000000000E+00 -6.1100284081904E-01 + 493 4.9200000000000E+00 -6.0976112893613E-01 + 494 4.9300000000000E+00 -6.0852442925484E-01 + 495 4.9400000000000E+00 -6.0729271052573E-01 + 496 4.9500000000000E+00 -6.0606594190339E-01 + 497 4.9600000000000E+00 -6.0484409294492E-01 + 498 4.9700000000000E+00 -6.0362713360775E-01 + 499 4.9800000000000E+00 -6.0241503424667E-01 + 500 4.9900000000000E+00 -6.0120776560965E-01 + 501 5.0000000000000E+00 -6.0000529883309E-01 + 502 5.0100000000000E+00 -5.9880760543625E-01 + 503 5.0200000000000E+00 -5.9761465731463E-01 + 504 5.0300000000000E+00 -5.9642642673287E-01 + 505 5.0400000000000E+00 -5.9524288631693E-01 + 506 5.0500000000000E+00 -5.9406400904534E-01 + 507 5.0600000000000E+00 -5.9288976824010E-01 + 508 5.0700000000000E+00 -5.9172013755699E-01 + 509 5.0800000000000E+00 -5.9055509097514E-01 + 510 5.0900000000000E+00 -5.8939460278640E-01 + 511 5.1000000000000E+00 -5.8823864758417E-01 + 512 5.1100000000000E+00 -5.8708720025193E-01 + 513 5.1200000000000E+00 -5.8594023595138E-01 + 514 5.1300000000000E+00 -5.8479773011052E-01 + 515 5.1400000000000E+00 -5.8365965841143E-01 + 516 5.1500000000000E+00 -5.8252599677797E-01 + 517 5.1600000000000E+00 -5.8139672136343E-01 + 518 5.1700000000000E+00 -5.8027180853819E-01 + 519 5.1800000000000E+00 -5.7915123487751E-01 + 520 5.1900000000000E+00 -5.7803497714924E-01 + 521 5.2000000000000E+00 -5.7692301230198E-01 + 522 5.2100000000000E+00 -5.7581531745331E-01 + 523 5.2200000000000E+00 -5.7471186987819E-01 + 524 5.2300000000000E+00 -5.7361264699798E-01 + 525 5.2400000000000E+00 -5.7251762636965E-01 + 526 5.2500000000000E+00 -5.7142678567527E-01 + 527 5.2600000000000E+00 -5.7034010271228E-01 + 528 5.2700000000000E+00 -5.6925755538413E-01 + 529 5.2800000000000E+00 -5.6817912169119E-01 + 530 5.2900000000000E+00 -5.6710477972264E-01 + 531 5.3000000000000E+00 -5.6603450769755E-01 + 532 5.3100000000000E+00 -5.6496828381550E-01 + 533 5.3200000000000E+00 -5.6390608629628E-01 + 534 5.3300000000000E+00 -5.6284789300507E-01 + 535 5.3400000000000E+00 -5.6179368248202E-01 + 536 5.3500000000000E+00 -5.6074343505167E-01 + 537 5.3600000000000E+00 -5.5969712944247E-01 + 538 5.3700000000000E+00 -5.5865474321284E-01 + 539 5.3800000000000E+00 -5.5761625301557E-01 + 540 5.3900000000000E+00 -5.5658163468224E-01 + 541 5.4000000000000E+00 -5.5555089392050E-01 + 542 5.4100000000000E+00 -5.5452395943853E-01 + 543 5.4200000000000E+00 -5.5350080313175E-01 + 544 5.4300000000000E+00 -5.5248134013012E-01 + 545 5.4400000000000E+00 -5.5146573921212E-01 + 546 5.4500000000000E+00 -5.5045418308968E-01 + 547 5.4600000000000E+00 -5.4944687023909E-01 + 548 5.4700000000000E+00 -5.4844370752474E-01 + 549 5.4800000000000E+00 -5.4744425961923E-01 + 550 5.4900000000000E+00 -5.4644815372931E-01 + 551 5.5000000000000E+00 -5.4545503046859E-01 + 552 5.5100000000000E+00 -5.4446513801899E-01 + 553 5.5200000000000E+00 -5.4347861835718E-01 + 554 5.5300000000000E+00 -5.4249576056366E-01 + 555 5.5400000000000E+00 -5.4151649835681E-01 + 556 5.5500000000000E+00 -5.4054080508591E-01 + 557 5.5600000000000E+00 -5.3956861805896E-01 + 558 5.5700000000000E+00 -5.3859991077764E-01 + 559 5.5800000000000E+00 -5.3763467829585E-01 + 560 5.5900000000000E+00 -5.3667289962066E-01 + 561 5.6000000000000E+00 -5.3571455509590E-01 + 562 5.6100000000000E+00 -5.3475962530155E-01 + 563 5.6200000000000E+00 -5.3380809255937E-01 + 564 5.6300000000000E+00 -5.3285994139474E-01 + 565 5.6400000000000E+00 -5.3191515276373E-01 + 566 5.6500000000000E+00 -5.3097370863533E-01 + 567 5.6600000000000E+00 -5.3003559116270E-01 + 568 5.6700000000000E+00 -5.2910078271200E-01 + 569 5.6800000000000E+00 -5.2816926585904E-01 + 570 5.6900000000000E+00 -5.2724102324858E-01 + 571 5.7000000000000E+00 -5.2631603764719E-01 + 572 5.7100000000000E+00 -5.2539429194215E-01 + 573 5.7200000000000E+00 -5.2447576914044E-01 + 574 5.7300000000000E+00 -5.2356045236767E-01 + 575 5.7400000000000E+00 -5.2264832486706E-01 + 576 5.7500000000000E+00 -5.2173936999839E-01 + 577 5.7600000000000E+00 -5.2083357123701E-01 + 578 5.7700000000000E+00 -5.1993091217284E-01 + 579 5.7800000000000E+00 -5.1903137650938E-01 + 580 5.7900000000000E+00 -5.1813494806270E-01 + 581 5.8000000000000E+00 -5.1724161076053E-01 + 582 5.8100000000000E+00 -5.1635134864122E-01 + 583 5.8200000000000E+00 -5.1546414585287E-01 + 584 5.8300000000000E+00 -5.1457998665233E-01 + 585 5.8400000000000E+00 -5.1369885540430E-01 + 586 5.8500000000000E+00 -5.1282073658037E-01 + 587 5.8600000000000E+00 -5.1194561475815E-01 + 588 5.8700000000000E+00 -5.1107347462036E-01 + 589 5.8800000000000E+00 -5.1020430095392E-01 + 590 5.8900000000000E+00 -5.0933807864908E-01 + 591 5.9000000000000E+00 -5.0847479269853E-01 + 592 5.9100000000000E+00 -5.0761442819654E-01 + 593 5.9200000000000E+00 -5.0675697033810E-01 + 594 5.9300000000000E+00 -5.0590240441809E-01 + 595 5.9400000000000E+00 -5.0505071583041E-01 + 596 5.9500000000000E+00 -5.0420189006715E-01 + 597 5.9600000000000E+00 -5.0335591271779E-01 + 598 5.9700000000000E+00 -5.0251276946837E-01 + 599 5.9800000000000E+00 -5.0167244610069E-01 + 600 5.9900000000000E+00 -5.0083492849148E-01 + 1 0.0000000000000E+00 1.7279395960699E+00 -2.8544944186137E-12 -3.2818961903209E+00 4.8721007228636E-09 1.7511699882688E+01 + 2 1.0000000000000E-02 1.7277755085569E+00 -3.2816043408479E-02 -3.2810206661771E+00 1.7509264726253E-01 1.7504391709746E+01 + 3 2.0000000000000E-02 1.7272833335637E+00 -6.5614578770270E-02 -3.2783948246224E+00 3.5003912808222E-01 1.7482470752039E+01 + 4 3.0000000000000E-02 1.7264633336563E+00 -9.8378112654101E-02 -3.2740208575596E+00 5.2469343636479E-01 1.7445962547257E+01 + 5 4.0000000000000E-02 1.7253159462011E+00 -1.3108918084313E-01 -3.2679024154750E+00 6.9890988671178E-01 1.7394907182277E+01 + 6 5.0000000000000E-02 1.7238417829997E+00 -1.6373036290264E-01 -3.2600446034375E+00 8.7254327476546E-01 1.7329360778298E+01 + 7 6.0000000000000E-02 1.7220416297787E+00 -1.9628429669857E-01 -3.2504539754862E+00 1.0454490375499E+00 1.7249395490412E+01 + 8 7.0000000000000E-02 1.7199164455342E+00 -2.2873369285270E-01 -3.2391385274152E+00 1.2174834138074E+00 1.7155099507047E+01 + 9 8.0000000000000E-02 1.7174673617326E+00 -2.6106134911744E-01 -3.2261076879614E+00 1.3885035994561E+00 1.7046578534734E+01 + 10 9.0000000000000E-02 1.7146956813672E+00 -2.9325016465516E-01 -3.2113723085159E+00 1.5583679000355E+00 1.6923941467602E+01 + 11 1.0000000000000E-01 1.7116028778738E+00 -3.2528315420610E-01 -3.1949446511539E+00 1.7269358913963E+00 1.6787337233507E+01 + 12 1.1000000000000E-01 1.7081905939044E+00 -3.5714346212935E-01 -3.1768383752049E+00 1.8940685761918E+00 1.6636908220664E+01 + 13 1.2000000000000E-01 1.7044606399612E+00 -3.8881437630184E-01 -3.1570685222802E+00 2.0596285218338E+00 1.6472818769762E+01 + 14 1.3000000000000E-01 1.7004149928927E+00 -4.2027934185997E-01 -3.1356514997952E+00 2.2234800218683E+00 1.6295250445783E+01 + 15 1.4000000000000E-01 1.6960557942533E+00 -4.5152197476912E-01 -3.1126050630123E+00 2.3854892383693E+00 1.6104396271646E+01 + 16 1.5000000000000E-01 1.6913853485275E+00 -4.8252607520624E-01 -3.0879482956304E+00 2.5455243462616E+00 1.5900464125300E+01 + 17 1.6000000000000E-01 1.6864061212222E+00 -5.1327564074121E-01 -3.0617015889424E+00 2.7034556748487E+00 1.5683678271318E+01 + 18 1.7000000000000E-01 1.6811207368274E+00 -5.4375487930266E-01 -3.0338866195867E+00 2.8591558485407E+00 1.5454273855205E+01 + 19 1.8000000000000E-01 1.6755319766489E+00 -5.7394822191450E-01 -3.0045263259302E+00 3.0124999201775E+00 1.5212500663901E+01 + 20 1.9000000000000E-01 1.6696427765145E+00 -6.0384033518952E-01 -2.9736448831054E+00 3.1633655051998E+00 1.4958621318761E+01 + 21 2.0000000000000E-01 1.6634562243569E+00 -6.3341613356669E-01 -2.9412676767408E+00 3.3116329103103E+00 1.4692911643111E+01 + 22 2.1000000000000E-01 1.6569755576755E+00 -6.6266079127954E-01 -2.9074212754135E+00 3.4571852595225E+00 1.4415659163687E+01 + 23 2.2000000000000E-01 1.6502041608793E+00 -6.9155975404264E-01 -2.8721334018672E+00 3.5999086157797E+00 1.4127163916154E+01 + 24 2.3000000000000E-01 1.6431455625152E+00 -7.2009875044444E-01 -2.8354329030273E+00 3.7396920990542E+00 1.3827737408366E+01 + 25 2.4000000000000E-01 1.6358034323836E+00 -7.4826380303420E-01 -2.7973497188556E+00 3.8764280007586E+00 1.3517702277403E+01 + 26 2.5000000000000E-01 1.6281815785446E+00 -7.7604123909205E-01 -2.7579148500858E+00 4.0100118931118E+00 1.3197391992817E+01 + 27 2.6000000000000E-01 1.6202839442182E+00 -8.0341770107078E-01 -2.7171603248804E+00 4.1403427353750E+00 1.2867150372172E+01 + 28 2.7000000000000E-01 1.6121146045816E+00 -8.3038015669916E-01 -2.6751191644536E+00 4.2673229744841E+00 1.2527331138024E+01 + 29 2.8000000000000E-01 1.6036777634678E+00 -8.5691590873639E-01 -2.6318253477047E+00 4.3908586420356E+00 1.2178297364083E+01 + 30 2.9000000000000E-01 1.5949777499675E+00 -8.8301260436818E-01 -2.5873137749091E+00 4.5108594462284E+00 1.1820421195941E+01 + 31 3.0000000000000E-01 1.5860190149399E+00 -9.0865824423522E-01 -2.5416202305121E+00 4.6272388589839E+00 1.1454083180239E+01 + 32 3.1000000000000E-01 1.5768061274340E+00 -9.3384119108526E-01 -2.4947813450764E+00 4.7399141983450E+00 1.1079671910534E+01 + 33 3.2000000000000E-01 1.5673437710265E+00 -9.5855017804073E-01 -2.4468345564295E+00 4.8488067056616E+00 1.0697583388456E+01 + 34 3.3000000000000E-01 1.5576367400778E+00 -9.8277431647396E-01 -2.3978180700645E+00 4.9538416180730E+00 1.0308220652945E+01 + 35 3.4000000000000E-01 1.5476899359121E+00 -1.0065031034829E+00 -2.3477708188424E+00 5.0549482356550E+00 9.9119931742047E+00 + 36 3.5000000000000E-01 1.5375083629243E+00 -1.0297264289606E+00 -2.2967324220495E+00 5.1520599832132E+00 9.5093163632242E+00 + 37 3.6000000000000E-01 1.5270971246186E+00 -1.0524345822522E+00 -2.2447431438611E+00 5.2451144670147E+00 9.1006109783399E+00 + 38 3.7000000000000E-01 1.5164614195822E+00 -1.0746182583942E+00 -2.1918438512667E+00 5.3340535261730E+00 8.6863027433706E+00 + 39 3.8000000000000E-01 1.5056065373991E+00 -1.0962685639295E+00 -2.1380759715071E+00 5.4188232784870E+00 8.2668216161016E+00 + 40 3.9000000000000E-01 1.4945378545077E+00 -1.1173770222961E+00 -2.0834814490801E+00 5.4993741610460E+00 7.8426013670494E+00 + 41 4.0000000000000E-01 1.4832608300068E+00 -1.1379355787824E+00 -2.0281027023681E+00 5.5756609652080E+00 7.4140790115376E+00 + 42 4.1000000000000E-01 1.4717810014139E+00 -1.1579366050482E+00 -1.9719825799427E+00 5.6476428662860E+00 6.9816942233095E+00 + 43 4.2000000000000E-01 1.4601039803811E+00 -1.1773729032069E+00 -1.9151643166005E+00 5.7152834474953E+00 6.5458888249862E+00 + 44 4.3000000000000E-01 1.4482354483714E+00 -1.1962377094669E+00 -1.8576914891863E+00 5.7785507186540E+00 6.1071062157007E+00 + 45 4.4000000000000E-01 1.4361811523020E+00 -1.2145246973307E+00 -1.7996079722571E+00 5.8374171291549E+00 5.6657908228483E+00 + 46 4.5000000000000E-01 1.4239469001567E+00 -1.2322279803499E+00 -1.7409578936446E+00 5.8918595755597E+00 5.2223875580362E+00 + 47 4.6000000000000E-01 1.4115385565741E+00 -1.2493421144351E+00 -1.6817855899675E+00 5.9418594036977E+00 4.7773412707912E+00 + 48 4.7000000000000E-01 1.3989620384136E+00 -1.2658620997221E+00 -1.6221355621524E+00 5.9874024052428E+00 4.3310962046385E+00 + 49 4.8000000000000E-01 1.3862233103060E+00 -1.2817833819920E+00 -1.5620524310140E+00 6.0284788088792E+00 3.8840954223128E+00 + 50 4.9000000000000E-01 1.3733283801921E+00 -1.2971018536492E+00 -1.5015808929521E+00 6.0650832661451E+00 3.4367803236764E+00 + 51 5.0000000000000E-01 1.3602832948529E+00 -1.3118138542556E+00 -1.4407656758161E+00 6.0972148318380E+00 2.9895900831753E+00 + 52 5.1000000000000E-01 1.3470941354375E+00 -1.3259161706261E+00 -1.3796514949930E+00 6.1248769391393E+00 2.5429611242470E+00 + 53 5.2000000000000E-01 1.3337670129917E+00 -1.3394060364851E+00 -1.3182830097690E+00 6.1480773694992E+00 2.0973265938049E+00 + 54 5.3000000000000E-01 1.3203080639927E+00 -1.3522811316889E+00 -1.2567047800190E+00 6.1668282174819E+00 1.6531158654887E+00 + 55 5.4000000000000E-01 1.3067234458934E+00 -1.3645395810161E+00 -1.1949612232730E+00 6.1811458502961E+00 1.2107540221068E+00 + 56 5.5000000000000E-01 1.2930193326808E+00 -1.3761799525318E+00 -1.1330965722126E+00 6.1910508624784E+00 7.7066136574198E-01 + 57 5.6000000000000E-01 1.2792019104533E+00 -1.3872012555285E+00 -1.0711548326448E+00 6.1965680256637E+00 3.3325292936187E-01 + 58 5.7000000000000E-01 1.2652773730202E+00 -1.3976029380489E+00 -1.0091797420022E+00 6.1977262334246E+00 -1.0106200833082E-01 + 59 5.8000000000000E-01 1.2512519175289E+00 -1.4073848839976E+00 -9.4721472841945E-01 6.1945584414940E+00 -5.3188037528942E-01 + 60 5.9000000000000E-01 1.2371317401216E+00 -1.4165474098458E+00 -8.8530287042991E-01 6.1871016032682E+00 -9.5880577093825E-01 + 61 6.0000000000000E-01 1.2229230316284E+00 -1.4250912609367E+00 -8.2348685732928E-01 6.1753966009860E+00 -1.3814489224585E+00 + 62 6.1000000000000E-01 1.2086319732984E+00 -1.4330176073976E+00 -7.6180895025108E-01 6.1594881723278E+00 -1.7994280812987E+00 + 63 6.2000000000000E-01 1.1942647325739E+00 -1.4403280396671E+00 -7.0031094399615E-01 6.1394248328618E+00 -2.2123694705289E+00 + 64 6.3000000000000E-01 1.1798274589116E+00 -1.4470245636440E+00 -6.3903412965832E-01 6.1152587944368E+00 -2.6199076885853E+00 + 65 6.4000000000000E-01 1.1653262796532E+00 -1.4531095954668E+00 -5.7801925808727E-01 6.0870458794464E+00 -3.0216860898588E+00 + 66 6.5000000000000E-01 1.1507672959511E+00 -1.4585859559326E+00 -5.1730650422703E-01 6.0548454314145E+00 -3.4173571651555E+00 + 67 6.6000000000000E-01 1.1361565787509E+00 -1.4634568645630E+00 -4.5693543236810E-01 6.0187202216805E+00 -3.8065829076372E+00 + 68 6.7000000000000E-01 1.1215001648356E+00 -1.4677259333281E+00 -3.9694496234965E-01 5.9787363527831E+00 -4.1890351445171E+00 + 69 6.8000000000000E-01 1.1068040529333E+00 -1.4713971600368E+00 -3.3737333674552E-01 5.9349631582571E+00 -4.5643958926217E+00 + 70 6.9000000000000E-01 1.0920741998939E+00 -1.4744749214049E+00 -2.7825808906830E-01 5.8874730992986E+00 -4.9323576736961E+00 + 71 7.0000000000000E-01 1.0773165169356E+00 -1.4769639658092E+00 -2.1963601302277E-01 5.8363416583828E+00 -5.2926237660310E+00 + 72 7.1000000000000E-01 1.0625368659656E+00 -1.4788694057403E+00 -1.6154313283743E-01 5.7816472298363E+00 -5.6449085232896E+00 + 73 7.2000000000000E-01 1.0477410559785E+00 -1.4801967099645E+00 -1.0401467470301E-01 5.7234710078456E+00 -5.9889376790462E+00 + 74 7.3000000000000E-01 1.0329348395333E+00 -1.4809516954049E+00 -4.7085039345803E-02 5.6618968718977E+00 -6.3244485094091E+00 + 75 7.4000000000000E-01 1.0181239093141E+00 -1.4811405187547E+00 9.2122242422278E-03 5.5970112696987E+00 -6.6511901195538E+00 + 76 7.5000000000000E-01 1.0033138947750E+00 -1.4807696678333E+00 6.4844443891162E-02 5.5289030979441E+00 -6.9689236321907E+00 + 77 7.6000000000000E-01 9.8851035887298E-01 -1.4798459526975E+00 1.1977984813874E-01 5.4576635810775E+00 -7.2774223802209E+00 + 78 7.7000000000000E-01 9.7371879489156E-01 -1.4783764965205E+00 1.7398758889481E-01 5.3833861482684E+00 -7.5764721407313E+00 + 79 7.8000000000000E-01 9.5894462335558E-01 -1.4763687262495E+00 2.2743776286438E-01 5.3061663086042E+00 -7.8658712082941E+00 + 80 7.9000000000000E-01 9.4419318904126E-01 -1.4738303630563E+00 2.8010143171668E-01 5.2261015247688E+00 -8.1454305398395E+00 + 81 8.0000000000000E-01 9.2946975808253E-01 -1.4707694125917E+00 3.3195064098631E-01 5.1432910856033E+00 -8.4149739757050E+00 + 82 8.1000000000000E-01 9.1477951517570E-01 -1.4671941550582E+00 3.8295843768987E-01 5.0578359771631E+00 -8.6743382313085E+00 + 83 8.2000000000000E-01 9.0012756088432E-01 -1.4631131351118E+00 4.3309888665423E-01 4.9698387538315E+00 -8.9233730568343E+00 + 84 8.3000000000000E-01 8.8551890904575E-01 -1.4585351516083E+00 4.8234708554104E-01 4.8794034065229E+00 -9.1619412132101E+00 + 85 8.4000000000000E-01 8.7095848428107E-01 -1.4534692472049E+00 5.3067917856884E-01 4.7866352337446E+00 -9.3899186074867E+00 + 86 8.5000000000000E-01 8.5645111960962E-01 -1.4479246978315E+00 5.7807236892071E-01 4.6916407075889E+00 -9.6071943195423E+00 + 87 8.6000000000000E-01 8.4200155416937E-01 -1.4419110020446E+00 6.2450492983877E-01 4.5945273459587E+00 -9.8136707386755E+00 + 88 8.7000000000000E-01 8.2761443104434E-01 -1.4354378702769E+00 6.6995621439617E-01 4.4954035774760E+00 -1.0009262901382E+01 + 89 8.8000000000000E-01 8.1329429520000E-01 -1.4285152139951E+00 7.1440666397205E-01 4.3943786107946E+00 -1.0193899142129E+01 + 90 8.9000000000000E-01 7.9904559152745E-01 -1.4211531347803E+00 7.5783781539448E-01 4.2915622981341E+00 -1.0367522834581E+01 + 91 9.0000000000000E-01 7.8487266299715E-01 -1.4133619133432E+00 8.0023230676437E-01 4.1870650464358E+00 -1.0530087566461E+01 + 92 9.1000000000000E-01 7.7077974892275E-01 -1.4051519984884E+00 8.4157388206348E-01 4.0809976072299E+00 -1.0681548881640E+01 + 93 9.2000000000000E-01 7.5677098333560E-01 -1.3965339960368E+00 8.8184739464459E-01 3.9734709029555E+00 -1.0821926828825E+01 + 94 9.3000000000000E-01 7.4285039346990E-01 -1.3875186577210E+00 9.2103880763720E-01 3.8645963250505E+00 -1.0951152913728E+01 + 95 9.4000000000000E-01 7.2902189835932E-01 -1.3781168700829E+00 9.5913519772468E-01 3.7544848299174E+00 -1.1069286307147E+01 + 96 9.5000000000000E-01 7.1528930754442E-01 -1.3683396433438E+00 9.9612475156787E-01 3.6432475495151E+00 -1.1176322110320E+01 + 97 9.6000000000000E-01 7.0165631989138E-01 -1.3581981003080E+00 1.0319967654119E+00 3.5309952686164E+00 -1.1272293267489E+01 + 98 9.7000000000000E-01 6.8812652252161E-01 -1.3477034652830E+00 1.0667416417776E+00 3.4178384220881E+00 -1.1357243505118E+01 + 99 9.8000000000000E-01 6.7470338985195E-01 -1.3368670530374E+00 1.1003508851838E+00 3.3038869543487E+00 -1.1431227537555E+01 + 100 9.9000000000000E-01 6.6139028274509E-01 -1.3257002578068E+00 1.1328170966729E+00 3.1892502052820E+00 -1.1494311763554E+01 + 101 1.0000000000000E+00 6.4819044776961E-01 -1.3142145423609E+00 1.1641339671719E+00 3.0740367928508E+00 -1.1546574204920E+01 + 102 1.0100000000000E+00 6.3510701656899E-01 -1.3024214271426E+00 1.1942962696929E+00 2.9583544977009E+00 -1.1588104089860E+01 + 103 1.0200000000000E+00 6.2214300533889E-01 -1.2903324794911E+00 1.2232998504103E+00 2.8423101526091E+00 -1.1619001844513E+01 + 104 1.0300000000000E+00 6.0930131441162E-01 -1.2779593029596E+00 1.2511416186225E+00 2.7260095319525E+00 -1.1639378615051E+01 + 105 1.0400000000000E+00 5.9658472794701E-01 -1.2653135267382E+00 1.2778195356378E+00 2.6095572455443E+00 -1.1649356149699E+01 + 106 1.0500000000000E+00 5.8399591372846E-01 -1.2524067951944E+00 1.3033326026028E+00 2.4930566342153E+00 -1.1649066404820E+01 + 107 1.0600000000000E+00 5.7153742306290E-01 -1.2392507575395E+00 1.3276808473051E+00 2.3766096685538E+00 -1.1638651471065E+01 + 108 1.0700000000000E+00 5.5921169078346E-01 -1.2258570576330E+00 1.3508653099777E+00 2.2603168544346E+00 -1.1618263283659E+01 + 109 1.0800000000000E+00 5.4702103535342E-01 -1.2122373239308E+00 1.3728880281398E+00 2.1442771165580E+00 -1.1588060844411E+01 + 110 1.0900000000000E+00 5.3496765906973E-01 -1.1984031595967E+00 1.3937520205356E+00 2.0285877672565E+00 -1.1548219893297E+01 + 111 1.1000000000000E+00 5.2305364836484E-01 -1.1843661327693E+00 1.4134612698670E+00 1.9133442963182E+00 -1.1498909010785E+01 + 112 1.1100000000000E+00 5.1128097420478E-01 -1.1701377670143E+00 1.4320207055856E+00 1.7986404802786E+00 -1.1440327876889E+01 + 113 1.1200000000000E+00 4.9965149258191E-01 -1.1557295319490E+00 1.4494361842212E+00 1.6845680321300E+00 -1.1372661958010E+01 + 114 1.1300000000000E+00 4.8816694510050E-01 -1.1411528340692E+00 1.4657144706643E+00 1.5712168385768E+00 -1.1296116805013E+01 + 115 1.1400000000000E+00 4.7682895965296E-01 -1.1264190077636E+00 1.4808632176305E+00 1.4586745707864E+00 -1.1210908214324E+01 + 116 1.1500000000000E+00 4.6563905118500E-01 -1.1115393065453E+00 1.4948909442409E+00 1.3470268756449E+00 -1.1117242067889E+01 + 117 1.1600000000000E+00 4.5459862254732E-01 -1.0965248944890E+00 1.5078070151649E+00 1.2363571162007E+00 -1.1015356972754E+01 + 118 1.1700000000000E+00 4.4370896543191E-01 -1.0813868378945E+00 1.5196216170896E+00 1.1267464360975E+00 -1.0905465779494E+01 + 119 1.1800000000000E+00 4.3297126139054E-01 -1.0661360971731E+00 1.5303457370680E+00 1.0182736316360E+00 -1.0787822805749E+01 + 120 1.1900000000000E+00 4.2238658293323E-01 -1.0507835189688E+00 1.5399911374800E+00 9.1101507741148E-01 -1.0662653284315E+01 + 121 1.2000000000000E+00 4.1195589470432E-01 -1.0353398285201E+00 1.5485703331655E+00 8.0504480074865E-01 -1.0530212930972E+01 + 122 1.2100000000000E+00 4.0168005473375E-01 -1.0198156222595E+00 1.5560965660613E+00 7.0043421527403E-01 -1.0390753382382E+01 + 123 1.2200000000000E+00 3.9155981576101E-01 -1.0042213606706E+00 1.5625837800369E+00 5.9725231150222E-01 -1.0244521978801E+01 + 124 1.2300000000000E+00 3.8159582662935E-01 -9.8856736139100E-01 1.5680465960173E+00 4.9556543859736E-01 -1.0091790335811E+01 + 125 1.2400000000000E+00 3.7178863374764E-01 -9.7286379257650E-01 1.5725002850262E+00 3.9543734522005E-01 -9.9328088937378E+00 + 126 1.2500000000000E+00 3.6213868261726E-01 -9.5712066652710E-01 1.5759607429574E+00 2.9692916957534E-01 -9.7678538373085E+00 + 127 1.2600000000000E+00 3.5264631942145E-01 -9.4134783357364E-01 1.5784444630683E+00 2.0009930248142E-01 -9.5971893395287E+00 + 128 1.2700000000000E+00 3.4331179267444E-01 -9.2555497623816E-01 1.5799685095823E+00 1.0500351390851E-01 -9.4210855645841E+00 + 129 1.2800000000000E+00 3.3413525492763E-01 -9.0975160365794E-01 1.5805504905402E+00 1.1694790882204E-02 -9.2398216434649E+00 + 130 1.2900000000000E+00 3.2511676453016E-01 -8.9394704628639E-01 1.5802085300942E+00 -7.9776613450617E-02 -9.0536663075544E+00 + 131 1.3000000000000E+00 3.1625628744110E-01 -8.7815045086801E-01 1.5789612414529E+00 -1.6936316000394E-01 -8.8628984284406E+00 + 132 1.3100000000000E+00 3.0755369909055E-01 -8.6237077568464E-01 1.5768276990792E+00 -2.5702014124578E-01 -8.6677980463722E+00 + 133 1.3200000000000E+00 2.9900878628686E-01 -8.4661678608478E-01 1.5738274107364E+00 -3.4270558371076E-01 -8.4686367313098E+00 + 134 1.3300000000000E+00 2.9062124916715E-01 -8.3089705028592E-01 1.5699802901989E+00 -4.2638028136257E-01 -8.2656969360440E+00 + 135 1.3400000000000E+00 2.8239070318848E-01 -8.1521993545469E-01 1.5653066291555E+00 -5.0800785589430E-01 -8.0592566979542E+00 + 136 1.3500000000000E+00 2.7431668115677E-01 -7.9959360406806E-01 1.5598270693172E+00 -5.8755465191348E-01 -7.8495880230315E+00 + 137 1.3600000000000E+00 2.6639863529074E-01 -7.8402601054848E-01 1.5535625752552E+00 -6.6498979984012E-01 -7.6369737946392E+00 + 138 1.3700000000000E+00 2.5863593931817E-01 -7.6852489817640E-01 1.5465344060915E+00 -7.4028520552395E-01 -7.4216832808524E+00 + 139 1.3800000000000E+00 2.5102789060154E-01 -7.5309779628099E-01 1.5387640886161E+00 -8.1341546454504E-01 -7.2039922216271E+00 + 140 1.3900000000000E+00 2.4357371229050E-01 -7.3775201769940E-01 1.5302733896451E+00 -8.8435795889309E-01 -6.9841737079840E+00 + 141 1.4000000000000E+00 2.3627255549833E-01 -7.2249465651495E-01 1.5210842888158E+00 -9.5309273022518E-01 -6.7624926436418E+00 + 142 1.4100000000000E+00 2.2912350149968E-01 -7.0733258606074E-01 1.5112189519964E+00 -1.0196025029387E+00 -6.5392187748928E+00 + 143 1.4200000000000E+00 2.2212556394691E-01 -6.9227245719243E-01 1.5006997043783E+00 -1.0838726769096E+00 -6.3146161476731E+00 + 144 1.4300000000000E+00 2.1527769110243E-01 -6.7732069682738E-01 1.4895490040600E+00 -1.1458912560944E+00 -6.0889426277615E+00 + 145 1.4400000000000E+00 2.0857876808426E-01 -6.6248350674522E-01 1.4777894162423E+00 -1.2056488256982E+00 -5.8624577960781E+00 + 146 1.4500000000000E+00 2.0202761912235E-01 -6.4776686264577E-01 1.4654435873009E+00 -1.2631385519135E+00 -5.6354147625563E+00 + 147 1.4600000000000E+00 1.9562300982300E-01 -6.3317651346561E-01 1.4525342194549E+00 -1.3183560860036E+00 -5.4080611939798E+00 + 148 1.4700000000000E+00 1.8936364943888E-01 -6.1871798094260E-01 1.4390840460230E+00 -1.3712995684193E+00 -5.1806451545129E+00 + 149 1.4800000000000E+00 1.8324819314215E-01 -6.0439655942980E-01 1.4251158065945E+00 -1.4219695777781E+00 -4.9534056397449E+00 + 150 1.4900000000000E+00 1.7727524429823E-01 -5.9021731595271E-01 1.4106522231694E+00 -1.4703690548724E+00 -4.7265780535847E+00 + 151 1.5000000000000E+00 1.7144335673779E-01 -5.7618509050313E-01 1.3957159765599E+00 -1.5165032895026E+00 -4.5003954738717E+00 + 152 1.5100000000000E+00 1.6575103702466E-01 -5.6230449656774E-01 1.3803296831556E+00 -1.5603798656429E+00 -4.2750830686398E+00 + 153 1.5200000000000E+00 1.6019674671724E-01 -5.4857992188581E-01 1.3645158723518E+00 -1.6020085829936E+00 -4.0508601522995E+00 + 154 1.5300000000000E+00 1.5477890462131E-01 -5.3501552942908E-01 1.3482969646523E+00 -1.6414014243779E+00 -3.8279437317714E+00 + 155 1.5400000000000E+00 1.4949588903185E-01 -5.2161525859917E-01 1.3316952499524E+00 -1.6785725079989E+00 -3.6065422312265E+00 + 156 1.5500000000000E+00 1.4434603996188E-01 -5.0838282663932E-01 1.3147328667053E+00 -1.7135379947372E+00 -3.3868582455562E+00 + 157 1.5600000000000E+00 1.3932766135615E-01 -4.9532173024962E-01 1.2974317816707E+00 -1.7463160622392E+00 -3.1690908438398E+00 + 158 1.5700000000000E+00 1.3443902328762E-01 -4.8243524740454E-01 1.2798137699874E+00 -1.7769268344439E+00 -2.9534301002464E+00 + 159 1.5800000000000E+00 1.2967836413483E-01 -4.6972643936462E-01 1.2619003962018E+00 -1.8053923012996E+00 -2.7400602322619E+00 + 160 1.5900000000000E+00 1.2504389273822E-01 -4.5719815287497E-01 1.2437129958022E+00 -1.8317362741375E+00 -2.5291606641850E+00 + 161 1.6000000000000E+00 1.2053379053347E-01 -4.4485302254602E-01 1.2252726573224E+00 -1.8559843222063E+00 -2.3209031805689E+00 + 162 1.6100000000000E+00 1.1614621366030E-01 -4.3269347340955E-01 1.2066002051333E+00 -1.8781636917281E+00 -2.1154516393961E+00 + 163 1.6200000000000E+00 1.1187929504468E-01 -4.2072172364317E-01 1.1877161830693E+00 -1.8983032382666E+00 -1.9129648439998E+00 + 164 1.6300000000000E+00 1.0773114645315E-01 -4.0893978745490E-01 1.1686408385513E+00 -1.9164333791725E+00 -1.7135950230295E+00 + 165 1.6400000000000E+00 1.0369986051739E-01 -3.9734947812468E-01 1.1493941073515E+00 -1.9325860075445E+00 -1.5174855937012E+00 + 166 1.6500000000000E+00 9.9783512727693E-02 -3.8595241119286E-01 1.1299955992759E+00 -1.9467944177431E+00 -1.3247739148143E+00 + 167 1.6600000000000E+00 9.5980163393853E-02 -3.7475000778913E-01 1.1104645843960E+00 -1.9590932503015E+00 -1.1355913650084E+00 + 168 1.6700000000000E+00 9.2287859572027E-02 -3.6374349809608E-01 1.0908199799463E+00 -1.9695184200519E+00 -9.5006110350307E-01 + 169 1.6800000000000E+00 8.8704636956375E-02 -3.5293392493987E-01 1.0710803379786E+00 -1.9781070323778E+00 -7.6829855044162E-01 + 170 1.6900000000000E+00 8.5228521734165E-02 -3.4232214750048E-01 1.0512638338379E+00 -1.9848973176281E+00 -5.9041374362981E-01 + 171 1.7000000000000E+00 8.1857532403220E-02 -3.3190884513384E-01 1.0313882551623E+00 -1.9899285751245E+00 -4.1650912627035E-01 + 172 1.7100000000000E+00 7.8589681550589E-02 -3.2169452130135E-01 1.0114709916086E+00 -1.9932410813144E+00 -2.4667854087827E-01 + 173 1.7200000000000E+00 7.5422977591439E-02 -3.1167950759703E-01 9.9152902551215E-01 -1.9948760221004E+00 -8.1010574128590E-02 + 174 1.7300000000000E+00 7.2355426467216E-02 -3.0186396786518E-01 9.7157892299543E-01 -1.9948754402146E+00 8.0413336219593E-02 + 175 1.7400000000000E+00 6.9385033302185E-02 -2.9224790240445E-01 9.5163682582611E-01 -1.9932821464075E+00 2.3752021007458E-01 + 176 1.7500000000000E+00 6.6509804017551E-02 -2.8283115224812E-01 9.3171844414450E-01 -1.9901396501941E+00 3.9024311019480E-01 + 177 1.7600000000000E+00 6.3727746902412E-02 -2.7361340351444E-01 9.1183904972685E-01 -1.9854921010081E+00 5.3852108581115E-01 + 178 1.7700000000000E+00 6.1036874140891E-02 -2.6459419182126E-01 8.9201346995624E-01 -1.9793842196507E+00 6.8230198375055E-01 + 179 1.7800000000000E+00 5.8435203294826E-02 -2.5577290675696E-01 8.7225608247849E-01 -1.9718612082262E+00 8.2153920065807E-01 + 180 1.7900000000000E+00 5.5920758741501E-02 -2.4714879640142E-01 8.5258081075587E-01 -1.9629687185842E+00 9.5619137756025E-01 + 181 1.8000000000000E+00 5.3491573065949E-02 -2.3872097188814E-01 8.3300111970085E-01 -1.9527527643004E+00 1.0862288868981E+00 + 182 1.8100000000000E+00 5.1145688407437E-02 -2.3048841200836E-01 8.1353001278551E-01 -1.9412596192681E+00 1.2116235468230E+00 + 183 1.8200000000000E+00 4.8881157759756E-02 -2.2244996783547E-01 7.9418002940926E-01 -1.9285358493842E+00 1.3323507581198E+00 + 184 1.8300000000000E+00 4.6696046225181E-02 -2.1460436738102E-01 7.7496324212259E-01 -1.9146281933004E+00 1.4484016069627E+00 + 185 1.8400000000000E+00 4.4588432221699E-02 -2.0695022027038E-01 7.5589125590189E-01 -1.8995834260721E+00 1.5597708154162E+00 + 186 1.8500000000000E+00 4.2556408643479E-02 -1.9948602241731E-01 7.3697520776022E-01 -1.8834484074497E+00 1.6664502961615E+00 + 187 1.8600000000000E+00 4.0598083974621E-02 -1.9221016070966E-01 7.1822576560090E-01 -1.8662700375382E+00 1.7684446579602E+00 + 188 1.8700000000000E+00 3.8711583355897E-02 -1.8512091770152E-01 6.9965312892465E-01 -1.8480950867808E+00 1.8657680212233E+00 + 189 1.8800000000000E+00 3.6895049604747E-02 -1.7821647628587E-01 6.8126703027991E-01 -1.8289702035551E+00 1.9584334101200E+00 + 190 1.8900000000000E+00 3.5146644188525E-02 -1.7149492436197E-01 6.6307673631274E-01 -1.8089418767955E+00 2.0464613774133E+00 + 191 1.9000000000000E+00 3.3464548151192E-02 -1.6495425948253E-01 6.4509105005639E-01 -1.7880563454688E+00 2.1298788979036E+00 + 192 1.9100000000000E+00 3.1846962993640E-02 -1.5859239347738E-01 6.2731831353310E-01 -1.7663595635695E+00 2.2087170555042E+00 + 193 1.9200000000000E+00 3.0292111507914E-02 -1.5240715704846E-01 6.0976641085351E-01 -1.7438971482904E+00 2.2830121929708E+00 + 194 1.9300000000000E+00 2.8798238565660E-02 -1.4639630433116E-01 5.9244277187506E-01 -1.7207143257823E+00 2.3528057146223E+00 + 195 1.9400000000000E+00 2.7363611861144E-02 -1.4055751741655E-01 5.7535437633399E-01 -1.6968558878225E+00 2.4181432123083E+00 + 196 1.9500000000000E+00 2.5986522609259E-02 -1.3488841083007E-01 5.5850775839970E-01 -1.6723661479860E+00 2.4790748932676E+00 + 197 1.9600000000000E+00 2.4665286198991E-02 -1.2938653596269E-01 5.4190901169121E-01 -1.6472888939771E+00 2.5356555236391E+00 + 198 1.9700000000000E+00 2.3398242802821E-02 -1.2404938544920E-01 5.2556379476475E-01 -1.6216673458709E+00 2.5879437882615E+00 + 199 1.9800000000000E+00 2.2183757942631E-02 -1.1887439748990E-01 5.0947733696665E-01 -1.5955441181130E+00 2.6360021933676E+00 + 200 1.9900000000000E+00 2.1020223012692E-02 -1.1385896011180E-01 4.9365444469078E-01 -1.5689611807963E+00 2.6798970716035E+00 + 201 2.0000000000000E+00 1.9906055760358E-02 -1.0900041536524E-01 4.7809950800846E-01 -1.5419598221119E+00 2.7196984305048E+00 + 202 2.0100000000000E+00 1.8839700725129E-02 -1.0429606345245E-01 4.6281650766518E-01 -1.5145806131593E+00 2.7554796227605E+00 + 203 2.0200000000000E+00 1.7819629636791E-02 -9.9743166784438E-02 4.4780902241846E-01 -1.4868633757853E+00 2.7873170728304E+00 + 204 2.0300000000000E+00 1.6844341773353E-02 -9.5338953962790E-02 4.3308023667673E-01 -1.4588471529821E+00 2.8152902148469E+00 + 205 2.0400000000000E+00 1.5912364279554E-02 -9.1080623683866E-02 4.1863294843850E-01 -1.4305701782349E+00 2.8394814254095E+00 + 206 2.0500000000000E+00 1.5022252446731E-02 -8.6965348561842E-02 4.0446957753356E-01 -1.4020698479371E+00 2.8599756882697E+00 + 207 2.0600000000000E+00 1.4172589954875E-02 -8.2990278868151E-02 3.9059217411667E-01 -1.3733826967457E+00 2.8768603438530E+00 + 208 2.0700000000000E+00 1.3361989077717E-02 -7.9152546184770E-02 3.7700242739954E-01 -1.3445443746888E+00 2.8902249706888E+00 + 209 2.0800000000000E+00 1.2589090851725E-02 -7.5449266969028E-02 3.6370167461050E-01 -1.3155896252296E+00 2.9001612826716E+00 + 210 2.0900000000000E+00 1.1852565209902E-02 -7.1877546027777E-02 3.5069091015947E-01 -1.2865522647810E+00 2.9067629355327E+00 + 211 2.1000000000000E+00 1.1151111081309E-02 -6.8434479898925E-02 3.3797079500573E-01 -1.2574651646849E+00 2.9101252037201E+00 + 212 2.1100000000000E+00 1.0483456457232E-02 -6.5117160138399E-02 3.2554166618393E-01 -1.2283602362454E+00 2.9103448362263E+00 + 213 2.1200000000000E+00 9.8483584249774E-03 -6.1922676511149E-02 3.1340354647579E-01 -1.1992684163227E+00 2.9075199857132E+00 + 214 2.1300000000000E+00 9.2446031702210E-03 -5.8848120084760E-02 3.0155615422188E-01 -1.1702196536358E+00 2.9017500485710E+00 + 215 2.1400000000000E+00 8.6710059489323E-03 -5.5890586224235E-02 2.8999891326588E-01 -1.1412428981242E+00 2.8931353148545E+00 + 216 2.1500000000000E+00 8.1264110298397E-03 -5.3047177486877E-02 2.7873096297776E-01 -1.1123660930342E+00 2.8817768744654E+00 + 217 2.1600000000000E+00 7.6096916084515E-03 -5.0315006416576E-02 2.6775116836126E-01 -1.0836161670318E+00 2.8677765267102E+00 + 218 2.1700000000000E+00 7.1197496936417E-03 -4.7691198236638E-02 2.5705813023339E-01 -1.0550190278274E+00 2.8512365997552E+00 + 219 2.1800000000000E+00 6.6555159678170E-03 -4.5172893440502E-02 2.4665019545743E-01 -1.0265995583273E+00 2.8322596933625E+00 + 220 2.1900000000000E+00 6.2159496216885E-03 -4.2757250280019E-02 2.3652546719919E-01 -9.9838161468831E-01 2.8109485603194E+00 + 221 2.2000000000000E+00 5.8000381646738E-03 -4.0441447151059E-02 2.2668181520193E-01 -9.7038802519725E-01 2.7874059947800E+00 + 222 2.2100000000000E+00 5.4067972119572E-03 -3.8222684876344E-02 2.1711688606480E-01 -9.4264059058075E-01 2.7617346832142E+00 + 223 2.2200000000000E+00 5.0352702492347E-03 -3.6098188885532E-02 2.0782811350969E-01 -9.1516008598389E-01 2.7340370250974E+00 + 224 2.2300000000000E+00 4.6845283761723E-03 -3.4065211292781E-02 1.9881272862072E-01 -8.8796626466533E-01 2.7044149719760E+00 + 225 2.2400000000000E+00 4.3536700295986E-03 -3.2121032872090E-02 1.9006777003791E-01 -8.6107786310159E-01 2.6729699200657E+00 + 226 2.2500000000000E+00 4.0418206874539E-03 -3.0262964931009E-02 1.8159009409547E-01 -8.3451260707390E-01 2.6398025947742E+00 + 227 2.2600000000000E+00 3.7481325545072E-03 -2.8488351083284E-02 1.7337638489284E-01 -8.0828721896150E-01 2.6050129146658E+00 + 228 2.2700000000000E+00 3.4717842308493E-03 -2.6794568921173E-02 1.6542316428713E-01 -7.8241742668359E-01 2.5686998293871E+00 + 229 2.2800000000000E+00 3.2119803641614E-03 -2.5179031588304E-02 1.5772680178585E-01 -7.5691797394983E-01 2.5309612243674E+00 + 230 2.2900000000000E+00 2.9679512867472E-03 -2.3639189254148E-02 1.5028352433441E-01 -7.3180263136371E-01 2.4918938233324E+00 + 231 2.3000000000000E+00 2.7389526383080E-03 -2.2172530491189E-02 1.4308942598782E-01 -7.0708420847835E-01 2.4515930792301E+00 + 232 2.3100000000000E+00 2.5242649754274E-03 -2.0776583555984E-02 1.3614047745572E-01 -6.8277456725020E-01 2.4101530443789E+00 + 233 2.3200000000000E+00 2.3231933687214E-03 -1.9448917575476E-02 1.2943253550612E-01 -6.5888463651110E-01 2.3676662780044E+00 + 234 2.3300000000000E+00 2.1350669885921E-03 -1.8187143640007E-02 1.2296135222047E-01 -6.3542442732833E-01 2.3242237618682E+00 + 235 2.3400000000000E+00 1.9592386805112E-03 -1.6988915804565E-02 1.1672258409159E-01 -6.1240304917153E-01 2.2799148164707E+00 + 236 2.3500000000000E+00 1.7950845307437E-03 -1.5851931999866E-02 1.1071180095470E-01 -5.8982872698591E-01 2.2348270129303E+00 + 237 2.3600000000000E+00 1.6420034234052E-03 -1.4773934855003E-02 1.0492449474384E-01 -5.6770881910741E-01 2.1890460885211E+00 + 238 2.3700000000000E+00 1.4994165897265E-03 -1.3752712433434E-02 9.9356088065226E-02 -5.4604983596989E-01 2.1426558710378E+00 + 239 2.3800000000000E+00 1.3667671503830E-03 -1.2786098884187E-02 9.4001942579449E-02 -5.2485745956639E-01 2.0957382178721E+00 + 240 2.3900000000000E+00 1.2435196517301E-03 -1.1871975010221E-02 8.8857367186402E-02 -5.0413656339814E-01 2.0483729576790E+00 + 241 2.4000000000000E+00 1.1291595967604E-03 -1.1008268755958E-02 8.3917626007640E-02 -4.8389123306828E-01 2.0006378299697E+00 + 242 2.4100000000000E+00 1.0231929715781E-03 -1.0192955616015E-02 7.9177946160504E-02 -4.6412478749078E-01 1.9526084218751E+00 + 243 2.4200000000000E+00 9.2514576817581E-04 -9.4240589672737E-03 7.4633525315895E-02 -4.4483980066188E-01 1.9043581268415E+00 + 244 2.4300000000000E+00 8.3456350426317E-04 -8.6996503264653E-03 7.0279539037285E-02 -4.2603812378471E-01 1.8559581053637E+00 + 245 2.4400000000000E+00 7.5101074088066E-04 -8.0178495354843E-03 6.6111147896500E-02 -4.0772090775039E-01 1.8074772486374E+00 + 246 2.4500000000000E+00 6.7407059851474E-04 -7.3768248766636E-03 6.2123504362797E-02 -3.8988862606300E-01 1.7589821388302E+00 + 247 2.4600000000000E+00 6.0334427240186E-04 -6.7747931203178E-03 5.8311759460634E-02 -3.7254109806876E-01 1.7105370211959E+00 + 248 2.4700000000000E+00 5.3845054768284E-04 -6.2100195068755E-03 5.4671069193920E-02 -3.5567751244125E-01 1.6622037827564E+00 + 249 2.4800000000000E+00 4.7902531505410E-04 -5.6808176659450E-03 5.1196600734770E-02 -3.3929645084629E-01 1.6140419343717E+00 + 250 2.4900000000000E+00 4.2472108753699E-04 -5.1855494746767E-03 4.7883538374360E-02 -3.2339591178496E-01 1.5661085960805E+00 + 251 2.5000000000000E+00 3.7520651895314E-04 -4.7226248578139E-03 4.4727089234787E-02 -3.0797333456292E-01 1.5184584861135E+00 + 252 2.5100000000000E+00 3.3016592468049E-04 -4.2905015318261E-03 4.1722488740976E-02 -2.9302562333965E-01 1.4711439134446E+00 + 253 2.5200000000000E+00 2.8929880524288E-04 -3.8876846955234E-03 3.8865005851497E-02 -2.7854917123812E-01 1.4242147768838E+00 + 254 2.5300000000000E+00 2.5231937324581E-04 -3.5127266695696E-03 3.6149948048501E-02 -2.6453988443953E-01 1.3777185685088E+00 + 255 2.5400000000000E+00 2.1895608416211E-04 -3.1642264873008E-03 3.3572666086873E-02 -2.5099320619910E-01 1.3317003814595E+00 + 256 2.5500000000000E+00 1.8895117144916E-04 -2.8408294392521E-03 3.1128558503699E-02 -2.3790414080385E-01 1.2862029181630E+00 + 257 2.5600000000000E+00 1.6206018643583E-04 -2.5412265737847E-03 2.8813075888731E-02 -2.2526727741572E-01 1.2412665028959E+00 + 258 2.5700000000000E+00 1.3805154341336E-04 -2.2641541561957E-03 2.6621724916839E-02 -2.1307681377456E-01 1.1969291008124E+00 + 259 2.5800000000000E+00 1.1670607033894E-04 -2.0083930886933E-03 2.4550072144668E-02 -2.0132657967502E-01 1.1532263394476E+00 + 260 2.5900000000000E+00 9.7816565517456E-05 -1.7727682935673E-03 2.2593747573651E-02 -1.9001006021816E-01 1.1101915331483E+00 + 261 2.6000000000000E+00 8.1187360629182E-05 -1.5561480618892E-03 2.0748447981729E-02 -1.7912041882503E-01 1.0678557087812E+00 + 262 2.6100000000000E+00 6.6633890437644E-05 -1.3574433700496E-03 1.9009940026202E-02 -1.6865051995857E-01 1.0262476363267E+00 + 263 2.6200000000000E+00 5.3982269473916E-05 -1.1756071663840E-03 1.7374063121027E-02 -1.5859295152849E-01 9.8539386274447E-01 + 264 2.6300000000000E+00 4.3068876002626E-05 -1.0096336301499E-03 1.5836732091834E-02 -1.4894004693902E-01 9.4531874806289E-01 + 265 2.6400000000000E+00 3.3739943527935E-05 -8.5855740505562E-04 1.4393939612209E-02 -1.3968390676892E-01 9.0604450383849E-01 + 266 2.6500000000000E+00 2.5851160071999E-05 -7.2145280947983E-04 1.3041758425257E-02 -1.3081642005655E-01 8.6759123378856E-01 + 267 2.6600000000000E+00 1.9267275472602E-05 -5.9743302556248E-04 1.1776343354273E-02 -1.2232928516264E-01 8.2997697703508E-01 + 268 2.6700000000000E+00 1.3861716879640E-05 -4.8564926921110E-04 1.0593933107046E-02 -1.1421403019078E-01 7.9321775351712E-01 + 269 2.6800000000000E+00 9.5162126340516E-06 -3.8528994306319E-04 9.4908518782935E-03 -1.0646203294501E-01 7.5732761151340E-01 + 270 2.6900000000000E+00 6.1204247064436E-06 -2.9557977444797E-04 8.4635107548268E-03 -9.9064540399804E-02 7.2231867692369E-01 + 271 2.7000000000000E+00 3.5715898106727E-06 -2.1577894022943E-04 7.5084089286095E-03 -9.2012687670573E-02 6.8820120419921E-01 + 272 2.7100000000000E+00 1.7741693319294E-06 -1.4518218047052E-04 6.6221347226483E-03 -8.5297516468698E-02 6.5498362859397E-01 + 273 2.7200000000000E+00 6.3950817107885E-07 -8.3117902770427E-05 5.8013664349292E-03 -7.8909993024394E-02 6.2267262007281E-01 + 274 2.7300000000000E+00 8.5502571664075E-08 -2.8947279005480E-05 5.0428730059204E-03 -7.2841025466037E-02 5.9127313856731E-01 + 275 2.7400000000000E+00 3.6277025349434E-08 1.7936663694881E-05 4.3435145149897E-03 -6.7081480638155E-02 5.6078849026009E-01 + 276 2.7500000000000E+00 4.2187028044418E-07 5.8109956133464E-05 3.7002425115215E-03 -6.1622200353654E-02 5.3122038483365E-01 + 277 2.7600000000000E+00 1.1779304947142E-06 9.2118602748695E-05 3.1101001863818E-03 -5.6454017070388E-02 5.0256899345871E-01 + 278 2.7700000000000E+00 2.2454195617136E-06 1.2047949821446E-04 2.5702223894963E-03 -5.1567768981605E-02 4.7483300765741E-01 + 279 2.7800000000000E+00 3.5703265870939E-06 1.4368134353045E-04 2.0778354995239E-03 -4.6954314516627E-02 4.4800969875770E-01 + 280 2.7900000000000E+00 5.1033905291551E-06 1.6218556004410E-04 1.6302571514691E-03 -4.2604546243098E-02 4.2209497770143E-01 + 281 2.8000000000000E+00 6.7998319588576E-06 1.7642720008051E-04 1.2248958282871E-03 -3.8509404170294E-02 3.9708345519803E-01 + 282 2.8100000000000E+00 8.6190938988892E-06 1.8681585286050E-04 8.5925032245936E-04 -3.4659888450865E-02 3.7296850205086E-01 + 283 2.8200000000000E+00 1.0524591704802E-05 1.9373654434673E-04 5.3090907357598E-04 -3.1047071476410E-02 3.4974230965327E-01 + 284 2.8300000000000E+00 1.2483471895081E-05 1.9755062994663E-04 2.3754938797210E-04 -2.7662109370121E-02 3.2739595045434E-01 + 285 2.8400000000000E+00 1.4466379879290E-05 1.9859667878442E-04 -2.3063453520238E-05 -2.4496252874168E-02 3.0591943817479E-01 + 286 2.8500000000000E+00 1.6447236476898E-05 1.9719134854331E-04 -2.5307719369041E-04 -2.1540857636756E-02 2.8530178779958E-01 + 287 2.8600000000000E+00 1.8403023130710E-05 1.9363024984240E-04 -4.5455369697839E-04 -1.8787393901863E-02 2.6553107520436E-01 + 288 2.8700000000000E+00 2.0313575716565E-05 1.8818879909490E-04 -6.2947014135322E-04 -1.6227455602923E-02 2.4659449635825E-01 + 289 2.8800000000000E+00 2.2161386807565E-05 1.8112305909434E-04 -7.7972029828242E-04 -1.3852768868892E-02 2.2847842598500E-01 + 290 2.8900000000000E+00 2.3931416291906E-05 1.7267056629172E-04 -9.0711589472648E-04 -1.1655199945754E-02 2.1116847549794E-01 + 291 2.9000000000000E+00 2.5610910184600E-05 1.6305114413361E-04 -1.0133880515431E-03 -9.6267625432406E-03 1.9464955020976E-01 + 292 2.9100000000000E+00 2.7189227503243E-05 1.5246770163579E-04 -1.1001887925010E-03 -7.7596246133254E-03 1.7890590570881E-01 + 293 2.9200000000000E+00 2.8657675054923E-05 1.4110701651014E-04 -1.1690926182031E-03 -6.0461145689171E-03 1.6392120333558E-01 + 294 2.9300000000000E+00 3.0009349968012E-05 1.2914050232301E-04 -1.2215981395921E-03 -4.4787269535898E-03 1.4967856468580E-01 + 295 2.9400000000000E+00 3.1238989822376E-05 1.1672495894157E-04 -1.2591297652293E-03 -3.0501275701933E-03 1.3616062504795E-01 + 296 2.9500000000000E+00 3.2342830189171E-05 1.0400330596831E-04 -1.2830394374447E-03 -1.7531580820802E-03 1.2334958572471E-01 + 297 2.9600000000000E+00 3.3318469425351E-05 9.1105298501214E-05 -1.2946084116937E-03 -5.8084009586571E-04 1.1122726513408E-01 + 298 2.9700000000000E+00 3.4164740531041E-05 7.8148224962602E-05 -1.2950490743383E-03 4.7362125993468E-04 9.9775148676628E-02 + 299 2.9800000000000E+00 3.4881589895869E-05 6.5237586563375E-05 -1.2855067937209E-03 1.4168342484898E-03 8.8974437299584E-02 + 300 2.9900000000000E+00 3.5469962747265E-05 5.2467758083370E-05 -1.2670617995948E-03 2.2552179176488E-03 7.8806094718609E-02 + 301 3.0000000000000E+00 3.5931695110032E-05 3.9922629801437E-05 -1.2407310865144E-03 2.9949999576789E-03 6.9250893262846E-02 + 302 3.0100000000000E+00 3.6269412092784E-05 2.7676230193912E-05 -1.2074703360410E-03 3.6422150109003E-03 6.0289458246075E-02 + 303 3.0200000000000E+00 3.6486432301835E-05 1.5793329450011E-05 -1.1681758540675E-03 4.2027034169560E-03 5.1902310875251E-02 + 304 3.0300000000000E+00 3.6586678195794E-05 4.3300234425653E-06 -1.1236865181519E-03 4.6821103802887E-03 4.4069909646391E-02 + 305 3.0400000000000E+00 3.6574592180600E-05 -6.6657017127098E-06 -1.0747857314900E-03 5.0858855433598E-03 3.6772690213416E-02 + 306 3.0500000000000E+00 3.6455058253489E-05 -1.7153424718918E-05 -1.0222033789380E-03 5.4192829513493E-03 2.9991103703235E-02 + 307 3.0600000000000E+00 3.6233328997685E-05 -2.7099763681288E-05 -9.6661778162067E-04 5.6873613917301E-03 2.3705653445458E-02 + 308 3.0700000000000E+00 3.5914957734801E-05 -3.6477870216403E-05 -9.0865764634774E-04 5.8949850933274E-03 1.7896930095752E-02 + 309 3.0800000000000E+00 3.5505735636732E-05 -4.5266943041208E-05 -8.4890400615620E-04 6.0468247685266E-03 1.2545645155931E-02 + 310 3.0900000000000E+00 3.5011633608268E-05 -5.3451760856797E-05 -7.8789214907659E-04 6.1473589825358E-03 7.6326628826892E-03 + 311 3.1000000000000E+00 3.4438748739404E-05 -6.1022234522766E-05 -7.2611353120434E-04 6.2008758337343E-03 3.1390305680064E-03 + 312 3.1100000000000E+00 3.3793255147858E-05 -6.7972978177858E-05 -6.6401767203950E-04 6.2114749288156E-03 -9.5399278691643E-04 + 313 3.1200000000000E+00 3.3081359006916E-05 -7.4302899315636E-05 -6.0201402803016E-04 6.1830696361837E-03 -4.6649094513372E-03 + 314 3.1300000000000E+00 3.2309257589171E-05 -8.0014807375629E-05 -5.4047384290522E-04 6.1193896019401E-03 -8.0119575459724E-03 + 315 3.1400000000000E+00 3.1483102122347E-05 -8.5115040799295E-05 -4.7973197100538E-04 6.0239835115098E-03 -1.1013087228243E-02 + 316 3.1500000000000E+00 3.0608964292982E-05 -8.9613112101640E-05 -4.2008867234881E-04 5.9002220818214E-03 -1.3685938468503E-02 + 317 3.1600000000000E+00 2.9692806202411E-05 -9.3521370799033E-05 -3.6181137627437E-04 5.7513012676608E-03 -1.6047820411128E-02 + 318 3.1700000000000E+00 2.8740453611805E-05 -9.6854683767022E-05 -3.0513641232697E-04 5.5802456667059E-03 -1.8115692297375E-02 + 319 3.1800000000000E+00 2.7757572293747E-05 -9.9630132761968E-05 -2.5027070595750E-04 5.3899121073151E-03 -1.9906145951309E-02 + 320 3.1900000000000E+00 2.6749647326022E-05 -1.0186672870167E-04 -1.9739343759678E-04 5.1829934040342E-03 -2.1435389771503E-02 + 321 3.2000000000000E+00 2.5721965161179E-05 -1.0358514235145E-04 -1.4665766340034E-04 4.9620222657085E-03 -2.2719234208360E-02 + 322 3.2100000000000E+00 2.4679598305286E-05 -1.0480745102355E-04 -9.8191896112571E-05 4.7293753412249E-03 -2.3773078715294E-02 + 323 3.2200000000000E+00 2.3627392457666E-05 -1.0555690087037E-04 -5.2101645031464E-05 4.4872773891599E-03 -2.4611900131958E-02 + 324 3.2300000000000E+00 2.2569955942239E-05 -1.0585768438226E-04 -8.4709134506476E-06 4.2378055555951E-03 -2.5250242483069E-02 + 325 3.2400000000000E+00 2.1511651301722E-05 -1.0573473262587E-04 3.2636346818451E-05 3.9828937480883E-03 -2.5702208149184E-02 + 326 3.2500000000000E+00 2.0456588882665E-05 -1.0521352182729E-04 7.1174825497628E-05 3.7243370900183E-03 -2.5981450370144E-02 + 327 3.2600000000000E+00 1.9408622302430E-05 -1.0431989381129E-04 1.0711648831291E-04 3.4637964448858E-03 -2.6101167042104E-02 + 328 3.2700000000000E+00 1.8371345624078E-05 -1.0307988988654E-04 1.4044925752788E-04 3.2028029945510E-03 -2.6074095777077E-02 + 329 3.2800000000000E+00 1.7348092149909E-05 -1.0151959768082E-04 1.7117573791116E-04 2.9427628627578E-03 -2.5912510175048E-02 + 330 3.2900000000000E+00 1.6341934658617E-05 -9.9665010495679E-05 1.9931198971738E-04 2.6849617677366E-03 -2.5628217283444E-02 + 331 3.3000000000000E+00 1.5355687015651E-05 -9.7541898692548E-05 2.2488634765998E-04 2.4305696970745E-03 -2.5232556183942E-02 + 332 3.3100000000000E+00 1.4391906982081E-05 -9.5175692655038E-05 2.4793828734877E-04 2.1806455883222E-03 -2.4736397683587E-02 + 333 3.3200000000000E+00 1.3452900169136E-05 -9.2591376859439E-05 2.6851733785582E-04 1.9361420105196E-03 -2.4150145051734E-02 + 334 3.3300000000000E+00 1.2540724965637E-05 -8.9813394572095E-05 2.8668204172363E-04 1.6979098300725E-03 -2.3483735751164E-02 + 335 3.3400000000000E+00 1.1657198401427E-05 -8.6865562734587E-05 3.0249896084719E-04 1.4667028577907E-03 -2.2746644125902E-02 + 336 3.3500000000000E+00 1.0803902777679E-05 -8.3770996529812E-05 3.1604172935448E-04 1.2431824610786E-03 -2.1947885004094E-02 + 337 3.3600000000000E+00 9.9821930411895E-06 -8.0552043225412E-05 3.2739015174828E-04 1.0279221393991E-03 -2.1096018160164E-02 + 338 3.3700000000000E+00 9.1932047390248E-06 -7.7230224764027E-05 3.3662934721232E-04 8.2141204701065E-04 -2.0199153607271E-02 + 339 3.3800000000000E+00 8.4378625424945E-06 -7.3826188736391E-05 3.4384893824622E-04 6.2406346288529E-04 -1.9264957662120E-02 + 340 3.3900000000000E+00 7.7168891842009E-06 -7.0359667187500E-05 3.4914228427496E-04 4.3621319236747E-04 -1.8300659724440E-02 + 341 3.4000000000000E+00 7.0308148066210E-06 -6.6849442932416E-05 3.5260575836555E-04 2.5812790152707E-04 -1.7313059740177E-02 + 342 3.4100000000000E+00 6.3799865753804E-06 -6.3313322818904E-05 3.5433806742659E-04 9.0008369799932E-05 -1.6308536293448E-02 + 343 3.4200000000000E+00 5.7645785625453E-06 -5.9768117652469E-05 3.5443961403759E-04 -6.8006337367219E-05 -1.5293055287299E-02 + 344 3.4300000000000E+00 5.1846017645965E-06 -5.6229628216133E-05 3.5301189999910E-04 -2.1583478931153E-04 -1.4272179165616E-02 + 345 3.4400000000000E+00 4.6399142645263E-06 -5.2712637135162E-05 3.5015696981352E-04 -3.5344920192004E-04 -1.3251076635358E-02 + 346 3.4500000000000E+00 4.1302314163461E-06 -4.9230906024555E-05 3.4597689389866E-04 -4.8087155251978E-04 -1.2234532834980E-02 + 347 3.4600000000000E+00 3.6551360627037E-06 -4.5797177696931E-05 3.4057328984195E-04 -5.9816979511587E-04 -1.1226959918590E-02 + 348 3.4700000000000E+00 3.2140886796265E-06 -4.2423182886471E-05 3.3404688121297E-04 -7.0545418648795E-04 -1.0232407994811E-02 + 349 3.4800000000000E+00 2.8064374574709E-06 -3.9119651283989E-05 3.2649709236349E-04 -8.0287372047381E-04 -9.2545763953662E-03 + 350 3.4900000000000E+00 2.4314282298169E-06 -3.5896326371121E-05 3.1802167847022E-04 -8.9061267891499E-04 -8.2968252201810E-03 + 351 3.5000000000000E+00 2.0882142550042E-06 -3.2761983853537E-05 3.0871638937554E-04 -9.6888729704282E-04 -7.3621871290437E-03 + 352 3.5100000000000E+00 1.7758657815251E-06 -2.9724453229555E-05 2.9867466625305E-04 -1.0379425497453E-03 -6.4533793326832E-03 + 353 3.5200000000000E+00 1.4933793950879E-06 -2.6790642284224E-05 2.8798736977079E-04 -1.0980490571367E-03 -5.5728157551936E-03 + 354 3.5300000000000E+00 1.2396870993934E-06 -2.3966564111014E-05 2.7674253859806E-04 -1.1495001134021E-03 -4.7226193165966E-03 + 355 3.5400000000000E+00 1.0136651195235E-06 -2.1257366425190E-05 2.6502517701737E-04 -1.1926088384297E-03 -3.9046343079986E-03 + 356 3.5500000000000E+00 8.1414240155744E-07 -1.8667362854290E-05 2.5291707037967E-04 -1.2277054535747E-03 -3.1204388245504E-03 + 357 3.5600000000000E+00 6.3990878705150E-07 -1.6200065927574E-05 2.4049662720288E-04 -1.2551346822772E-03 -2.3713572212468E-03 + 358 3.5700000000000E+00 4.8972285750771E-07 -1.3858221549474E-05 2.2783874662647E-04 -1.2752532743558E-03 -1.6584725641039E-03 + 359 3.5800000000000E+00 3.6231941675248E-07 -1.1643844621824E-05 2.1501470999630E-04 -1.2884276560473E-03 -9.8263903871297E-04 + 360 3.5900000000000E+00 2.5641662679707E-07 -9.5582557130895E-06 2.0209209536587E-04 -1.2950317019535E-03 -3.4449429897546E-04 + 361 3.6000000000000E+00 1.7072275501140E-07 -7.6021183707497E-06 1.8913471358277E-04 -1.2954446322751E-03 2.5552829386671E-04 + 362 3.6100000000000E+00 1.0394256630918E-07 -5.7754770960597E-06 1.7620256492512E-04 -1.2900490292225E-03 8.1718753906151E-04 + 363 3.6200000000000E+00 5.4783310724169E-08 -4.0777955083795E-06 1.6335181477899E-04 -1.2792289769333E-03 1.3404224277034E-03 + 364 3.6300000000000E+00 2.1960352080808E-08 -2.5079948215321E-06 1.5063478756649E-04 -1.2633683172275E-03 1.8253403264792E-03 + 365 3.6400000000000E+00 4.2023895534089E-09 -1.0644921359085E-06 1.3809997724699E-04 -1.2428490254511E-03 2.2722053734769E-03 + 366 3.6500000000000E+00 2.5631609307991E-10 2.5476130945905E-07 1.2579207377032E-04 -1.2180496988691E-03 2.6814270695748E-03 + 367 3.6600000000000E+00 8.8916813853202E-09 1.4522423411147E-06 1.1375200381526E-04 -1.1893441598451E-03 3.0535491190256E-03 + 368 3.6700000000000E+00 2.8904789010502E-08 2.5308184434400E-06 1.0201698516200E-04 -1.1571001681118E-03 3.3892385099176E-03 + 369 3.6800000000000E+00 5.9122416925402E-08 3.4937110116974E-06 9.0620593244500E-05 -1.1216782416179E-03 3.6892748692143E-03 + 370 3.6900000000000E+00 9.8405175524189E-08 4.3444593076585E-06 7.9592839039702E-05 -1.0834305822284E-03 3.9545400976806E-03 + 371 3.7000000000000E+00 1.4565051133074E-07 5.0868852311454E-06 6.8960257214645E-05 -1.0427001033442E-03 4.1860082996715E-03 + 372 3.7100000000000E+00 1.9979535798840E-07 5.7250590700389E-06 5.8746003352836E-05 -9.9981955732876E-04 4.3847360285289E-03 + 373 3.7200000000000E+00 2.5981845707033E-07 6.2632661805194E-06 4.8969959701528E-05 -9.5511075796615E-04 4.5518528403902E-03 + 374 3.7300000000000E+00 3.2474234217628E-07 6.7059748777910E-06 3.9648847809889E-05 -9.0888389683623E-04 4.6885521944755E-03 + 375 3.7400000000000E+00 3.9363501728936E-07 7.0578053455123E-06 3.0796348099148E-05 -8.6143694785292E-04 4.7960826715096E-03 + 376 3.7500000000000E+00 4.6561132137204E-07 7.3234999164219E-06 2.2423224345776E-05 -8.1305515893291E-04 4.8757395584570E-03 + 377 3.7600000000000E+00 5.3983400890339E-07 7.5078944921479E-06 1.4537453402755E-05 -7.6401062530743E-04 4.9288567655902E-03 + 378 3.7700000000000E+00 6.1551454703242E-07 7.6158913761937E-06 7.1443583375807E-06 -7.1456194230353E-04 4.9567991142179E-03 + 379 3.7800000000000E+00 6.9191364954612E-07 7.6524333967064E-06 2.4674495837278E-07 -6.6495393332164E-04 4.9609549750694E-03 + 380 3.7900000000000E+00 7.6834155883738E-07 7.6224794264274E-06 -6.1549594190125E-06 -6.1541744957571E-04 4.9427292722243E-03 + 381 3.8000000000000E+00 8.4415808921467E-07 7.5309813164374E-06 -1.2062565623301E-05 -5.6616923806584E-04 4.9035368533139E-03 + 382 3.8100000000000E+00 9.1877244755464E-07 7.3828621876354E-06 -1.7479981001981E-05 -5.1741187401798E-04 4.8447962155333E-03 + 383 3.8200000000000E+00 9.9164284360620E-07 7.1829962214989E-06 -2.2413067914182E-05 -4.6933375406357E-04 4.7679236076567E-03 + 384 3.8300000000000E+00 1.0622759044515E-06 6.9361897639940E-06 -2.6869501788312E-05 -4.2210914704350E-04 4.6743274770885E-03 + 385 3.8400000000000E+00 1.1302259091503E-06 6.6471639499302E-06 -3.0858630679109E-05 -3.7589829785536E-04 4.5654032935586E-03 + 386 3.8500000000000E+00 1.1950938538540E-06 6.3205386396330E-06 -3.4391335483942E-05 -3.3084758205292E-04 4.4425287135830E-03 + 387 3.8600000000000E+00 1.2565263659354E-06 5.9608177996533E-06 -3.7479892376608E-05 -2.8708970637247E-04 4.3070591061424E-03 + 388 3.8700000000000E+00 1.3142144770419E-06 5.5723762266060E-06 -4.0137837266643E-05 -2.4474395265997E-04 4.1603234206456E-03 + 389 3.8800000000000E+00 1.3678922700380E-06 5.1594476054367E-06 -4.2379832846067E-05 -2.0391646144610E-04 4.0036203942139E-03 + 390 3.8900000000000E+00 1.4173354157919E-06 4.7261139160590E-06 -4.4221538961168E-05 -1.6470055116475E-04 3.8382150991971E-03 + 391 3.9000000000000E+00 1.4623596048628E-06 4.2762960674611E-06 -4.5679485814316E-05 -1.2717707149226E-04 3.6653358078875E-03 + 392 3.9100000000000E+00 1.5028188996469E-06 3.8137458407418E-06 -4.6770951506612E-05 -9.1414784728940E-05 3.4861711878901E-03 + 393 3.9200000000000E+00 1.5386040035973E-06 3.3420389854357E-06 -4.7513842895504E-05 -5.7470775479364E-05 3.3018677980723E-03 + 394 3.9300000000000E+00 1.5696404744032E-06 2.8645695212075E-06 -4.7926581151688E-05 -2.5390882330931E-05 3.1135278942400E-03 + 395 3.9400000000000E+00 1.5958868816428E-06 2.3845451468173E-06 -4.8027991484623E-05 4.7898490991753E-06 2.9222075242515E-03 + 396 3.9500000000000E+00 1.6173329240657E-06 1.9049837265278E-06 -4.7837197479213E-05 3.3046695517227E-05 2.7289149062589E-03 + 397 3.9600000000000E+00 1.6339975216385E-06 1.4287108244246E-06 -4.7373520487129E-05 5.9364771470138E-05 2.5346090837800E-03 + 398 3.9700000000000E+00 1.6459268785288E-06 9.5835819892088E-07 -4.6656383434441E-05 8.3738530727163E-05 2.3401988383400E-03 + 399 3.9800000000000E+00 1.6531925478650E-06 4.9636325464308E-07 -4.5705220259670E-05 1.0617126066614E-04 2.1465418601224E-03 + 400 3.9900000000000E+00 1.6558894839043E-06 4.4969361076968E-08 -4.4539389913538E-05 1.2667456708320E-04 1.9544441555533E-03 + 401 4.0000000000000E+00 1.6541341096897E-06 -3.9377298988681E-07 -4.3178095882239E-05 1.4526785600104E-04 1.7646596877288E-03 + 402 4.0100000000000E+00 1.6480623973590E-06 -8.1800424680566E-07 -4.1640310798466E-05 1.6197781235434E-04 1.5778902354646E-03 + 403 4.0200000000000E+00 1.6378279684055E-06 -1.2260531349435E-06 -3.9944706139865E-05 1.7683787763755E-04 1.3947854594003E-03 + 404 4.0300000000000E+00 1.6236002326766E-06 -1.6164333189202E-06 -3.8109587468431E-05 1.8988773112574E-04 1.2159431653420E-03 + 405 4.0400000000000E+00 1.6055625513792E-06 -1.9878394330479E-06 -3.6152834405636E-05 2.0117277186314E-04 1.0419097521663E-03 + 406 4.0500000000000E+00 1.5839104557174E-06 -2.3391425532275E-06 -3.4091846188536E-05 2.1074360894307E-04 8.7318083225364E-04 + 407 4.0600000000000E+00 1.5588499040051E-06 -2.6693851346492E-06 -3.1943491999228E-05 2.1865555665962E-04 7.1020201477841E-04 + 408 4.0700000000000E+00 1.5305955949641E-06 -2.9777754848399E-06 -2.9724066388209E-05 2.2496813898724E-04 5.5336983873075E-04 + 409 4.0800000000000E+00 1.4993693423084E-06 -3.2636818231014E-06 -2.7449249715647E-05 2.2974460498486E-04 4.0303284413707E-04 + 410 4.0900000000000E+00 1.4653985005629E-06 -3.5266259434996E-06 -2.5134073120147E-05 2.3305145320210E-04 2.5949277401821E-04 + 411 4.1000000000000E+00 1.4289144691056E-06 -3.7662765882459E-06 -2.2792888501517E-05 2.3495797182327E-04 1.2300588821323E-04 + 412 4.1100000000000E+00 1.3901512522087E-06 -3.9824425067273E-06 -2.0439342771542E-05 2.3553578968028E-04 -6.2156119710167E-06 + 413 4.1200000000000E+00 1.3493440963649E-06 -4.1750653031703E-06 -1.8086356656787E-05 2.3485844362044E-04 -1.2800206765300E-04 + 414 4.1300000000000E+00 1.3067282000253E-06 -4.3442120923715E-06 -1.5746107753537E-05 2.3300096143258E-04 -2.4222476162976E-04 + 415 4.1400000000000E+00 1.2625374913390E-06 -4.4900679814244E-06 -1.3430017560363E-05 2.3003945961584E-04 -3.4879423945827E-04 + 416 4.1500000000000E+00 1.2170034918259E-06 -4.6129284869767E-06 -1.1148742608835E-05 2.2605076083834E-04 -4.4765857350131E-04 + 417 4.1600000000000E+00 1.1703542459359E-06 -4.7131918322486E-06 -8.9121691906122E-06 2.2111202637528E-04 -5.3880156420320E-04 + 418 4.1700000000000E+00 1.1228133348875E-06 -4.7913512472090E-06 -6.7294117485373E-06 2.1530040862477E-04 -6.2224090272612E-04 + 419 4.1800000000000E+00 1.0745989658717E-06 -4.8479872594150E-06 -4.6088146386623E-06 2.0869272173084E-04 -6.9802629582907E-04 + 420 4.1900000000000E+00 1.0259231341932E-06 -4.8837599949632E-06 -2.5579570576647E-06 2.0136513001983E-04 -7.6623755929840E-04 + 421 4.2000000000000E+00 9.7699086982340E-07 -4.8994015940151E-06 -5.8366103316260E-07 1.9339285773597E-04 -8.2698270196929E-04 + 422 4.2100000000000E+00 9.2799955118179E-07 -4.8957086626616E-06 1.3079978006354E-06 1.8484991567867E-04 -8.8039598826562E-04 + 423 4.2200000000000E+00 8.7913829947593E-07 -4.8735348898027E-06 3.1116767954383E-06 1.7580884889190E-04 -9.2663600618606E-04 + 424 4.2300000000000E+00 8.3058744483609E-07 -4.8337837985830E-06 4.8227504459762E-06 1.6634050324920E-04 -9.6588373743573E-04 + 425 4.2400000000000E+00 7.8251806096681E-07 -4.7774016404085E-06 6.4372922921619E-06 1.5651381032989E-04 -9.9834063362583E-04 + 426 4.2500000000000E+00 7.3509157567347E-07 -4.7053705354274E-06 7.9520548234920E-06 1.4639559327106E-04 -1.0242267216099E-03 + 427 4.2600000000000E+00 6.8845944334458E-07 -4.6187017640718E-06 9.3644474514748E-06 1.3605038959968E-04 -1.0437787208082E-03 + 428 4.2700000000000E+00 6.4276288670591E-07 -4.5184293270113E-06 1.0672512877013E-05 1.2554029390067E-04 -1.0572481990734E-03 + 429 4.2800000000000E+00 5.9813270163598E-07 -4.4056037463279E-06 1.1874901967656E-05 1.1492481869256E-04 -1.0648997634762E-03 + 430 4.2900000000000E+00 5.5468912004527E-07 -4.2812860867763E-06 1.2970847243652E-05 1.0426077219202E-04 -1.0670092833782E-03 + 431 4.3000000000000E+00 5.1254173496350E-07 -4.1465423092073E-06 1.3960135395187E-05 9.3602155154274E-05 -1.0638621724449E-03 + 432 4.3100000000000E+00 4.7178947778861E-07 -4.0024378484821E-06 1.4843078685115E-05 8.3000073359602E-05 -1.0557517075900E-03 + 433 4.3200000000000E+00 4.3252064938299E-07 -3.8500325070865E-06 1.5620485648725E-05 7.2502667193139E-05 -1.0429774073028E-03 + 434 4.3300000000000E+00 3.9481300129894E-07 -3.6903756594110E-06 1.6293631221849E-05 6.2155057456222E-05 -1.0258434702430E-03 + 435 4.3400000000000E+00 3.5873386216791E-07 -3.5245017068377E-06 1.6864226197465E-05 5.1999305568283E-05 -1.0046572616504E-03 + 436 4.3500000000000E+00 3.2434030910331E-07 -3.3534259032699E-06 1.7334386639320E-05 4.2074389657850E-05 -9.7972787840493E-04 + 437 4.3600000000000E+00 2.9167937891838E-07 -3.1781404436103E-06 1.7706602918288E-05 3.2416194008928E-05 -9.5136476809750E-04 + 438 4.3700000000000E+00 2.6078831687439E-07 -2.9996108685242E-06 1.7983708745047E-05 2.3057512060537E-05 -9.1987641717950E-04 + 439 4.3800000000000E+00 2.3169485957193E-07 -2.8187728053051E-06 1.8168850444808E-05 1.4028062494144E-05 -8.8556911526777E-04 + 440 4.3900000000000E+00 2.0441754990780E-07 -2.6365289722758E-06 1.8265456194658E-05 5.3545169380848E-06 -8.4874577817900E-04 + 441 4.4000000000000E+00 1.7896607909149E-07 -2.4537465262218E-06 1.8277205839511E-05 -2.9394606702352E-06 -8.0970485291309E-04 + 442 4.4100000000000E+00 1.5534165428481E-07 -2.2712546974275E-06 1.8208001069277E-05 -1.0833164183511E-05 -7.6873929129090E-04 + 443 4.4200000000000E+00 1.3353738953138E-07 -2.0898427019966E-06 1.8061936006412E-05 -1.8308785480207E-05 -7.2613559089067E-04 + 444 4.4300000000000E+00 1.1353871343673E-07 -1.9102579805064E-06 1.7843268726321E-05 -2.5351345498364E-05 -6.8217291987577E-04 + 445 4.4400000000000E+00 9.5323795915831E-08 -1.7332046870775E-06 1.7556393236486E-05 -3.1948616754549E-05 -6.3712230456607E-04 + 446 4.4500000000000E+00 7.8863987263195E-08 -1.5593424663158E-06 1.7205812386293E-05 -3.8091038210721E-05 -5.9124589354074E-04 + 447 4.4600000000000E+00 6.4124266866819E-08 -1.3892855062796E-06 1.6796111763072E-05 -4.3771623251137E-05 -5.4479629677145E-04 + 448 4.4700000000000E+00 5.1063703954746E-08 -1.2236018247697E-06 1.6331934265429E-05 -4.8985860978255E-05 -4.9801598711698E-04 + 449 4.4800000000000E+00 3.9635919647540E-08 -1.0628128277506E-06 1.5817955996610E-05 -5.3731612445145E-05 -4.5113678082527E-04 + 450 4.4900000000000E+00 2.9789554556925E-08 -9.0739309353129E-07 1.5258863074065E-05 -5.8009001724699E-05 -4.0437938226811E-04 + 451 4.5000000000000E+00 2.1468739130227E-08 -7.5777037747217E-07 1.4659329448895E-05 -6.1820302507495E-05 -3.5795299314280E-04 + 452 4.5100000000000E+00 1.4613558083269E-08 -6.1432584652849E-07 1.4023996144933E-05 -6.5169821863607E-05 -3.1205499408188E-04 + 453 4.5200000000000E+00 9.1605163179659E-09 -4.7739450459904E-07 1.3357451418651E-05 -6.8063780338807E-05 -2.6687068346156E-04 + 454 4.5300000000000E+00 5.0429975458954E-09 -3.4726581338190E-07 1.2664212232071E-05 -7.0510190114523E-05 -2.2257308027445E-04 + 455 4.5400000000000E+00 2.1917137742454E-09 -2.2418449493323E-07 1.1948707050100E-05 -7.2518731860514E-05 -1.7932278852647E-04 + 456 4.5500000000000E+00 5.3515120225579E-10 -1.0835149680195E-07 1.1215259638152E-05 -7.4100629514435E-05 -1.3726791423013E-04 + 457 4.5600000000000E+00 2.2899938158366E-16 7.4886115989308E-11 1.0468074348354E-05 -7.5268525584863E-05 -9.6544041591059E-05 + 458 4.5700000000000E+00 5.1157524206084E-10 1.0097774876589E-07 9.7112225814047E-06 -7.6036356135129E-05 -5.7274260233920E-05 + 459 4.5800000000000E+00 1.9942248567383E-09 1.9428018135984E-07 8.9486303521853E-06 -7.6419225499146E-05 -1.9569240347976E-05 + 460 4.5900000000000E+00 4.3717208057623E-09 2.7994376323326E-07 8.1840673580973E-06 -7.6433283460352E-05 1.6472641528369E-05 + 461 4.6000000000000E+00 7.5676364201263E-09 3.5796694694396E-07 7.4211370823418E-06 -7.6095602764118E-05 5.0765134416708E-05 + 462 4.6100000000000E+00 1.1505708049209E-08 4.2838335015571E-07 6.6632681277896E-06 -7.5424058620275E-05 8.3233902660566E-05 + 463 4.6200000000000E+00 1.6110175081493E-08 4.9125997474955E-07 5.9137068712924E-06 -7.4437211424114E-05 1.1381627577180E-04 + 464 4.6300000000000E+00 2.1306107077168E-08 5.4669534538265E-07 5.1755111172161E-06 -7.3154190882291E-05 1.4246096260465E-04 + 465 4.6400000000000E+00 2.7019708814339E-08 5.9481759956612E-07 4.4515449847979E-06 -7.1594583965527E-05 1.6912773192761E-04 + 466 4.6500000000000E+00 3.3178604922428E-08 6.3578253556330E-07 3.7444749287811E-06 -6.9778326486717E-05 1.9378706246147E-04 + 467 4.6600000000000E+00 3.9712109655573E-08 6.6977160817762E-07 3.0567667054277E-06 -6.7725597035258E-05 2.1641976403641E-04 + 468 4.6700000000000E+00 4.6551471184676E-08 6.9698992063487E-07 2.3906835039337E-06 -6.5456716271787E-05 2.3701657502116E-04 + 469 4.6800000000000E+00 5.3630097397611E-08 7.1766419598716E-07 1.7482850258791E-06 -6.2992049906944E-05 2.5557773700022E-04 + 470 4.6900000000000E+00 6.0883764869187E-08 7.3204072677488E-07 1.1314274470408E-06 -6.0351915018597E-05 2.7211254782854E-04 + 471 4.7000000000000E+00 6.8250801383186E-08 7.4038335988279E-07 5.4176440044503E-07 -5.7556492689877E-05 2.8663890117690E-04 + 472 4.7100000000000E+00 7.5672252235760E-08 7.4297147431817E-07 -1.9251254859374E-08 -5.4625744157712E-05 2.9918280921620E-04 + 473 4.7200000000000E+00 8.3092027022649E-08 7.4009797661328E-07 -5.5036485677579E-07 -5.1579331596471E-05 3.0977791273319E-04 + 474 4.7300000000000E+00 9.0457022848343E-08 7.3206735024885E-07 -1.0505165533098E-06 -4.8436545044639E-05 3.1846498548614E-04 + 475 4.7400000000000E+00 9.7717231637446E-08 7.1919371790835E-07 -1.5188372409627E-06 -4.5216233170146E-05 3.2529142785224E-04 + 476 4.7500000000000E+00 1.0482582748457E-07 7.0179895416299E-07 -1.9546438320929E-06 -4.1936739408241E-05 3.3031075688699E-04 + 477 4.7600000000000E+00 1.1173923350954E-07 6.8021086446046E-07 -2.3574339032218E-06 -3.8615843893113E-05 3.3358209680546E-04 + 478 4.7700000000000E+00 1.1841717352625E-07 6.5476139429353E-07 -2.7268797842731E-06 -3.5270709426163E-05 3.3516966451120E-04 + 479 4.7800000000000E+00 1.2482270455013E-07 6.2578491683052E-07 -3.0628221439306E-06 -3.1917833223943E-05 3.3514226019674E-04 + 480 4.7900000000000E+00 1.3092223195801E-07 5.9361659334788E-07 -3.3652631234509E-06 -2.8573003978479E-05 3.3357276309073E-04 + 481 4.8000000000000E+00 1.3668551055275E-07 5.5859077841961E-07 -3.6343590303101E-06 -2.5251263021004E-05 3.3053762751548E-04 + 482 4.8100000000000E+00 1.4208562835386E-07 5.2103952552757E-07 -3.8704127127953E-06 -2.1966871345353E-05 3.2611639192858E-04 + 483 4.8200000000000E+00 1.4709897604681E-07 4.8129116759940E-07 -4.0738656251878E-06 -1.8733281395016E-05 3.2039119654577E-04 + 484 4.8300000000000E+00 1.5170520377590E-07 4.3966895386620E-07 -4.2452895724320E-06 -1.5563112890872E-05 3.1344630598345E-04 + 485 4.8400000000000E+00 1.5588716341378E-07 3.9648980230338E-07 -4.3853783258655E-06 -1.2468134297621E-05 3.0536765166812E-04 + 486 4.8500000000000E+00 1.5963083923770E-07 3.5206312602957E-07 -4.4949390471172E-06 -9.4592484849619E-06 2.9624238520671E-04 + 487 4.8600000000000E+00 1.6292526768042E-07 3.0668972438520E-07 -4.5748835087134E-06 -6.5464822438310E-06 2.8615844083032E-04 + 488 4.8700000000000E+00 1.6576244591779E-07 2.6066079814381E-07 -4.6262193716213E-06 -3.7389809694973E-06 2.7520412312946E-04 + 489 4.8800000000000E+00 1.6813723128167E-07 2.1425703349766E-07 -4.6500413558341E-06 -1.0450069375890E-06 2.6346770668020E-04 + 490 4.8900000000000E+00 1.7004723174724E-07 1.6774776121838E-07 -4.6475223455306E-06 1.5280587521760E-06 2.5103704959348E-04 + 491 4.9000000000000E+00 1.7149268891152E-07 1.2139023452206E-07 -4.6199046866681E-06 3.9737098925578E-06 2.3799923434086E-04 + 492 4.9100000000000E+00 1.7247635382994E-07 7.5428975130048E-08 -4.5684914669578E-06 6.2863057257823E-06 2.2444022229723E-04 + 493 4.9200000000000E+00 1.7300335634681E-07 3.0095198495443E-08 -4.4946378564538E-06 8.4610582356847E-06 2.1044452564435E-04 + 494 4.9300000000000E+00 1.7308107026511E-07 -1.4393652034629E-08 -4.3997427439426E-06 1.0494015967472E-05 1.9609490707063E-04 + 495 4.9400000000000E+00 1.7271897335531E-07 -5.7834304246042E-08 -4.2852404390245E-06 1.2382045129052E-05 1.8147209473173E-04 + 496 4.9500000000000E+00 1.7192850337753E-07 -1.0003797806107E-07 -4.1525925418980E-06 1.4122807959438E-05 1.6665451668356E-04 + 497 4.9600000000000E+00 1.7072291293379E-07 -1.4083060927735E-07 -4.0032801889176E-06 1.5714738470159E-05 1.5171806279222E-04 + 498 4.9700000000000E+00 1.6911712106499E-07 -1.8005300994077E-07 -3.8387964344521E-06 1.7157015939988E-05 1.3673586279133E-04 + 499 4.9800000000000E+00 1.6712756329205E-07 -2.1756095569995E-07 -3.6606388863879E-06 1.8449536276445E-05 1.2177808477370E-04 + 500 4.9900000000000E+00 1.6477204311371E-07 -2.5322518892139E-07 -3.4703027760553E-06 1.9592881561070E-05 1.0691176014969E-04 + 501 5.0000000000000E+00 1.6206958202970E-07 -2.8693136364639E-07 -3.2692742215656E-06 2.0588287834424E-05 9.2200624992179E-05 + 502 5.0100000000000E+00 1.5904027019841E-07 -3.1857992552503E-07 -3.0590238070674E-06 2.1437611369304E-05 7.7704981698271E-05 + 503 5.0200000000000E+00 1.5570512082262E-07 -3.4808592142746E-07 -2.8410006360944E-06 2.2143293895147E-05 6.3481585305332E-05 + 504 5.0300000000000E+00 1.5208592467143E-07 -3.7537875752923E-07 -2.6166266215574E-06 2.2708326547619E-05 4.9583546651532E-05 + 505 5.0400000000000E+00 1.4820510707008E-07 -4.0040190236728E-07 -2.3872911296530E-06 2.3136212906766E-05 3.6060255842211E-05 + 506 5.0500000000000E+00 1.4408559054915E-07 -4.2311253407164E-07 -2.1543461205187E-06 2.3430931706107E-05 2.2957329420544E-05 + 507 5.0600000000000E+00 1.3975065903486E-07 -4.4348114376265E-07 -1.9191015549611E-06 2.3596898736770E-05 1.0316562866375E-05 + 508 5.0700000000000E+00 1.3522382590740E-07 -4.6149109488143E-07 -1.6828211700271E-06 2.3638928382395E-05 -1.8241184517063E-06 + 509 5.0800000000000E+00 1.3052870932308E-07 -4.7713814157169E-07 -1.4467187583796E-06 2.3562195509694E-05 -1.3430658477840E-05 + 510 5.0900000000000E+00 1.2568891025068E-07 -4.9042991160895E-07 -1.2119547298912E-06 2.3372196964641E-05 -2.4472807987984E-05 + 511 5.1000000000000E+00 1.2072789530947E-07 -5.0138535620232E-07 -9.7963303675111E-07 2.3074713079155E-05 -3.4923770963793E-05 + 512 5.1100000000000E+00 1.1566888815403E-07 -5.1003417395441E-07 -7.5079859467515E-07 2.2675770080200E-05 -4.4760486322959E-05 + 513 5.1200000000000E+00 1.1053476449897E-07 -5.1641620808566E-07 -5.2643499009253E-07 2.2181602754026E-05 -5.3963589399336E-05 + 514 5.1300000000000E+00 1.0534795242303E-07 -5.2058082056512E-07 -3.0746252941532E-07 2.1598620367368E-05 -6.2519932845525E-05 + 515 5.1400000000000E+00 1.0013034217504E-07 -5.2258625559693E-07 -9.4736762266833E-08 2.0933369356196E-05 -7.0418905755270E-05 + 516 5.1500000000000E+00 9.4903200292840E-08 -5.2249898509828E-07 1.1095271674995E-07 2.0192503426535E-05 -7.7653710465784E-05 + 517 5.1600000000000E+00 8.9687089074662E-08 -5.2039303950519E-07 3.0888315660940E-07 1.9382702829006E-05 -8.4211136786075E-05 + 518 5.1700000000000E+00 8.4501796161126E-08 -5.1634934303960E-07 4.9839910739860E-07 1.8510698878800E-05 -9.0086187656359E-05 + 519 5.1800000000000E+00 7.9366268853558E-08 -5.1045503941860E-07 6.7891267465125E-07 1.7583152077293E-05 -9.5288495542508E-05 + 520 5.1900000000000E+00 7.4298553540561E-08 -5.0280280922821E-07 8.4990312509839E-07 1.6607022144777E-05 -9.9807269760031E-05 + 521 5.2000000000000E+00 6.9315745489854E-08 -4.9349020663139E-07 1.0109167972506E-06 1.5589047639492E-05 -1.0365624229057E-04 + 522 5.2100000000000E+00 6.4433943433438E-08 -4.8261899366981E-07 1.1615647837340E-06 1.4536101750107E-05 -1.0668021014405E-04 + 523 5.2200000000000E+00 5.9668209130859E-08 -4.7029447223966E-07 1.3015278698610E-06 1.3453892152803E-05 -1.0925285511019E-04 + 524 5.2300000000000E+00 5.5032536745816E-08 -4.5662484721742E-07 1.4305487981907E-06 1.2348315495650E-05 -1.1149910165614E-04 + 525 5.2400000000000E+00 5.0539827013660E-08 -4.4172059378903E-07 1.5484427978174E-06 1.1226767975738E-05 -1.1430732472086E-04 + 526 5.2500000000000E+00 4.6201866436911E-08 -4.2569382994574E-07 1.6550546441255E-06 1.0093297680912E-05 -1.1586649184300E-04 + 527 5.2600000000000E+00 4.2029314797304E-08 -4.0865772500204E-07 1.7502968651695E-06 8.9534961118780E-06 -1.1501695118054E-04 + 528 5.2700000000000E+00 3.8031697744106E-08 -3.9072579154267E-07 1.8341284850172E-06 7.7992309611824E-06 -1.0900995683392E-04 + 529 5.2800000000000E+00 3.4217404082395E-08 -3.7201175252824E-07 1.9066325567192E-06 6.6602348689109E-06 -1.0248491835833E-04 + 530 5.2900000000000E+00 3.0593689796362E-08 -3.5262868512932E-07 1.9679536930143E-06 5.5640308220428E-06 -1.0089316733208E-04 + 531 5.3000000000000E+00 2.7166687139602E-08 -3.3268922850738E-07 2.0181219384375E-06 4.5726069097233E-06 -1.1021805442650E-04 + 532 5.3100000000000E+00 2.3941417953709E-08 -3.1230257078419E-07 2.0574365285453E-06 3.6121038959968E-06 -1.2634874981982E-04 + 533 5.3200000000000E+00 2.0921812201779E-08 -2.9157487935963E-07 2.0863171113048E-06 2.5291037122300E-06 -1.3758527917053E-04 + 534 5.3300000000000E+00 1.8110731191971E-08 -2.7061008710179E-07 2.1058388218173E-06 1.1788244423796E-06 -1.3497853009327E-04 + 535 5.3400000000000E+00 1.5509994442313E-08 -2.4951248494997E-07 2.1158373087327E-06 -3.8431072736680E-07 -1.1306336162260E-04 + 536 5.3500000000000E+00 1.3120410472121E-08 -2.2838988177477E-07 2.1128716451737E-06 -1.6754946240811E-06 -7.3307074876541E-05 + 537 5.3600000000000E+00 1.0941874891472E-08 -2.0733511564415E-07 2.0950001869168E-06 -2.3705987896701E-06 -2.0350033591651E-05 + 538 5.3700000000000E+00 8.9734583313283E-09 -1.8641995869890E-07 2.0599070667153E-06 -2.2313144538584E-06 3.9644405221822E-05 + 539 5.3800000000000E+00 7.2126244210379E-09 -1.6579380067613E-07 2.0248756086060E-06 -1.7132140881949E-06 6.0272539240771E-05 + 540 5.3900000000000E+00 5.6564366918718E-09 -1.4553950935344E-07 1.9983783174265E-06 -1.2859211183696E-06 1.4941652145019E-05 + 541 5.4000000000000E+00 4.3015605973097E-09 -1.2592464027824E-07 1.9937667421163E-06 -1.2732367372749E-06 -1.3379355671290E-04 + 542 5.4100000000000E+00 3.1437463730403E-09 -1.0655775170044E-07 1.9856189003378E-06 -2.7013231159141E-06 -3.2667057733097E-04 + 543 5.4200000000000E+00 2.1783068178851E-09 -8.7318444614341E-08 1.9518788514054E-06 -6.1438858301921E-06 -5.1139268940989E-04 + 544 5.4300000000000E+00 1.3949513724961E-09 -6.7948180474695E-08 1.8697152868545E-06 -1.2329207577603E-05 -6.2811080105596E-04 + 545 5.4400000000000E+00 7.9315141160048E-10 -4.9319942641602E-08 1.7220815578159E-06 -1.9878033813438E-05 -6.3906672668722E-04 + 546 5.4500000000000E+00 3.6884136016365E-10 -3.2551861409292E-08 1.5013104900347E-06 -2.6893563608503E-05 -5.2608692268020E-04 + 547 5.4600000000000E+00 1.1663926729099E-10 -1.8755959564449E-08 1.2029117031998E-06 -3.1405961147770E-05 -2.7717709114935E-04 + 548 5.4700000000000E+00 7.3220254443294E-12 -8.5481751853887E-09 8.5244932903759E-07 -3.2312837703632E-05 6.5932038219893E-05 + 549 5.4800000000000E+00 -1.4506905674577E-11 -1.8327381617769E-09 5.0673807352928E-07 -2.9781867632440E-05 4.0663620619005E-04 + 550 5.4900000000000E+00 1.1065059939086E-12 1.6293767220058E-09 2.1690987515593E-07 -2.4172365237800E-05 6.5775490910960E-04 + 551 5.5000000000000E+00 7.1957896452494E-12 2.3518542870603E-09 2.9441340774737E-08 -1.6285413000202E-05 7.4067484079938E-04 + 552 5.5100000000000E+00 7.4293793985358E-12 1.5030020061227E-09 -7.2212124956044E-08 -8.0196718629374E-06 6.9033843815550E-04 + 553 5.5200000000000E+00 8.6533695138881E-13 1.1073230934656E-10 -1.0123463780415E-07 -9.7319558313507E-07 5.3589608624898E-04 + 554 5.5300000000000E+00 2.9094155402658E-13 -5.3409833506878E-10 -8.4400018129776E-08 2.8385266121138E-06 3.2828187073061E-04 + 555 5.5400000000000E+00 1.5483874123784E-13 -6.0859023376677E-10 -4.2244187823544E-08 4.0753078363853E-06 1.1388939286389E-04 + 556 5.5500000000000E+00 2.7783393297853E-15 -2.8916942923655E-10 3.1409753513902E-09 3.4327833373741E-06 -6.1834036281783E-05 + 557 5.5600000000000E+00 -3.2674499575917E-13 -3.7603529568553E-11 2.7811752151663E-08 2.0804163866073E-06 -1.5028577091524E-04 + 558 5.5700000000000E+00 -5.5459193516679E-13 3.2451173920012E-11 2.8363711654801E-08 6.8548792024475E-07 -1.5264319251038E-04 + 559 5.5800000000000E+00 -3.3881611106834E-13 3.2628912663700E-11 1.4969941699027E-08 -4.7451193984815E-07 -1.0263777543924E-04 + 560 5.5900000000000E+00 0.0000000000000E+00 3.3767728001276E-12 -1.5146449349685E-10 -1.0794043582871E-06 -3.7823763989778E-05 + 561 5.6000000000000E+00 0.0000000000000E+00 9.4717537816936E-12 -4.4143663816171E-09 -1.0080109000333E-06 4.2437295910045E-06 + 562 5.6100000000000E+00 0.0000000000000E+00 6.9662963351447E-12 -4.1210448793789E-09 -5.4052628710934E-07 2.9369782110673E-05 + 563 5.6200000000000E+00 0.0000000000000E+00 6.4376046665684E-13 -8.4454519955145E-10 4.3906453208343E-08 3.5769618267005E-05 + 564 5.6300000000000E+00 0.0000000000000E+00 -2.1551929639570E-12 4.4574152860536E-11 2.5561755488592E-07 2.9637142361316E-05 + 565 5.6400000000000E+00 0.0000000000000E+00 -2.4855988871580E-12 3.0269239343047E-10 2.4329370313615E-07 1.4933667124808E-05 + 566 5.6500000000000E+00 0.0000000000000E+00 -1.0001719040109E-12 1.9056769714665E-10 9.5252139955905E-08 -1.5924071087034E-06 + 567 5.6600000000000E+00 0.0000000000000E+00 1.4821343005824E-13 8.1242027002945E-11 -1.8517813829540E-08 -1.0717822194258E-05 + 568 5.6700000000000E+00 0.0000000000000E+00 2.7770226048885E-13 8.5577920031169E-11 -4.1863621084831E-08 -1.0419544859972E-05 + 569 5.6800000000000E+00 0.0000000000000E+00 1.8921645101118E-13 4.5526829078417E-11 -3.0421544755365E-08 -5.1597280225100E-06 + 570 5.6900000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -3.7215453959010E-12 -3.3183164470669E-09 1.0926862840118E-06 + 571 5.7000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -2.1005719960218E-11 7.1960930428364E-10 2.5512843889968E-06 + 572 5.7100000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -1.9594589014840E-11 2.1945084948266E-09 2.1582928443099E-06 + 573 5.7200000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -4.9817466165161E-12 1.0578117466502E-09 5.8187815913417E-07 + 574 5.7300000000000E+00 0.0000000000000E+00 0.0000000000000E+00 1.7465650850184E-12 7.5411678426017E-10 -2.1826975260581E-07 + 575 5.7400000000000E+00 0.0000000000000E+00 0.0000000000000E+00 2.5139549233218E-12 7.0412692791175E-10 -3.6224914214192E-07 + 576 5.7500000000000E+00 0.0000000000000E+00 0.0000000000000E+00 1.4190691964767E-12 3.1139892215040E-10 -2.2484137455386E-07 + 577 5.7600000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -4.1845701242275E-14 -8.4479338359746E-11 -2.0837694360313E-08 + 578 5.7700000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -1.3088478506061E-13 -1.9364319184594E-10 7.8288905340933E-09 + 579 5.7800000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -1.1480437022639E-13 -1.5562081533134E-10 1.6871756921309E-08 + 580 5.7900000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -1.9141196533226E-14 -2.4564506180686E-11 7.1371701670775E-09 + 581 5.8000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 1.9250975743002E-11 7.0100500150980E-09 + 582 5.8100000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 2.4572052754407E-11 6.0357710457226E-09 + 583 5.8200000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 1.2523814562574E-11 2.3664629010087E-09 + 584 5.8300000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -6.8751033536732E-13 -9.3582002228989E-10 + 585 5.8400000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -1.7765994132252E-12 -1.7538817581140E-09 + 586 5.8500000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -1.4821184587610E-12 -1.3324356477270E-09 + 587 5.8600000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -2.0443503404030E-13 -1.6381191710057E-10 + 588 5.8700000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 5.0335789862651E-14 1.9424153136281E-10 + 589 5.8800000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 6.5265402948415E-14 2.3622022618044E-10 + 590 5.8900000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 3.4364634209576E-14 1.1985136279837E-10 + 591 5.9000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -7.8061296565361E-12 + 592 5.9100000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -2.0675473604723E-11 + 593 5.9200000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -1.7632119695098E-11 + 594 5.9300000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -3.2663318280309E-12 + 595 5.9400000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 8.3868060024559E-13 + 596 5.9500000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 1.1491600165116E-12 + 597 5.9600000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 6.6541701479568E-13 + 598 5.9700000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -8.1227092968016E-15 + 599 5.9800000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -2.9313981203294E-14 + 600 5.9900000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -2.8026838005393E-14 + 1 0.0000000000000E+00 8.6492087511576E-03 7.5898950798268E+01 1.8182964717041E+04 + 2 1.0000000000000E-02 8.6685331430122E-03 5.7548082370848E+01 1.3844112022512E+04 + 3 2.0000000000000E-02 8.7265246887720E-03 4.3586713328548E+01 1.0610597434208E+04 + 4 3.0000000000000E-02 8.8232384369704E-03 3.2839757225619E+01 8.1612268195679E+03 + 5 4.0000000000000E-02 8.9587658769047E-03 2.4550591844940E+01 6.2914344955091E+03 + 6 5.0000000000000E-02 9.1332345557351E-03 1.8181318747892E+01 4.8599856052453E+03 + 7 6.0000000000000E-02 9.3468075437353E-03 1.3318088324809E+01 3.7624359065834E+03 + 8 7.0000000000000E-02 9.5996827507556E-03 9.6360345233155E+00 2.9200893248911E+03 + 9 8.0000000000000E-02 9.8920920969573E-03 6.8783634318632E+00 2.2731936239226E+03 + 10 9.0000000000000E-02 1.0224300541455E-02 4.8415521791725E+00 1.7761919148744E+03 + 11 1.0000000000000E-01 1.0596604973079E-02 3.3641775581878E+00 1.3942558689869E+03 + 12 1.1000000000000E-01 1.1009332968024E-02 2.3182557500211E+00 1.1007057721649E+03 + 13 1.2000000000000E-01 1.1462841419657E-02 1.6024416906498E+00 8.7507203208413E+02 + 14 1.3000000000000E-01 1.1957515046225E-02 1.1366493180986E+00 7.0163026657095E+02 + 15 1.4000000000000E-01 1.2493764782630E-02 8.5777485969639E-01 5.6828980011358E+02 + 16 1.5000000000000E-01 1.3072026062808E-02 7.1628473524584E-01 4.6574760562645E+02 + 17 1.6000000000000E-01 1.3692756999557E-02 6.7348603737343E-01 3.8684253830092E+02 + 18 1.7000000000000E-01 1.4356436468958E-02 6.9933901406702E-01 3.2606125463045E+02 + 19 1.8000000000000E-01 1.5063562106716E-02 7.7070182241027E-01 2.7915936587647E+02 + 20 1.9000000000000E-01 1.5814648223932E-02 8.6992083583428E-01 2.4287037940507E+02 + 21 2.0000000000000E-01 1.6610223649912E-02 9.8369718922413E-01 2.1468170287545E+02 + 22 2.1000000000000E-01 1.7450829509682E-02 1.1021740368940E+00 1.9266204058085E+02 + 23 2.2000000000000E-01 1.8337016943899E-02 1.2182007197101E+00 1.7532831560770E+02 + 24 2.3000000000000E-01 1.9269344778762E-02 1.3267401671993E+00 1.6154308502927E+02 + 25 2.4000000000000E-01 2.0248377153498E-02 1.4243938149977E+00 1.5043550162417E+02 + 26 2.5000000000000E-01 2.1274681112826E-02 1.5090235409282E+00 1.4134042574400E+02 + 27 2.6000000000000E-01 2.2348824171650E-02 1.5794530552868E+00 1.3375147982320E+02 + 28 2.7000000000000E-01 2.3471371859025E-02 1.6352330425239E+00 1.2728477940860E+02 + 29 2.8000000000000E-01 2.4642885248216E-02 1.6764563128715E+00 1.2165083517203E+02 + 30 2.9000000000000E-01 2.5863918479405E-02 1.7036117651392E+00 1.1663273414796E+02 + 31 3.0000000000000E-01 2.7135016281310E-02 1.7174687334530E+00 1.1206918444468E+02 + 32 3.1000000000000E-01 2.8456711497715E-02 1.7189856176794E+00 1.0784135433519E+02 + 33 3.2000000000000E-01 2.9829522624566E-02 1.7092382559428E+00 1.0386268061360E+02 + 34 3.3000000000000E-01 3.1253951363016E-02 1.6893644320109E+00 1.0007099773270E+02 + 35 3.4000000000000E-01 3.2730480193438E-02 1.6605215144285E+00 9.6422475144848E+01 + 36 3.5000000000000E-01 3.4259569975168E-02 1.6238546966536E+00 9.2886959127906E+01 + 37 3.6000000000000E-01 3.5841657576397E-02 1.5804737229338E+00 8.9444403132058E+01 + 38 3.7000000000000E-01 3.7477153538350E-02 1.5314363547450E+00 8.6082140650899E+01 + 39 3.8000000000000E-01 3.9166439777625E-02 1.4777371531793E+00 8.2792809666863E+01 + 40 3.9000000000000E-01 4.0909867330300E-02 1.4203004222736E+00 7.9572780611711E+01 + 41 4.0000000000000E-01 4.2707754141165E-02 1.3599763805148E+00 7.6420973029725E+01 + 42 4.1000000000000E-01 4.4560382901260E-02 1.2975398090408E+00 7.3337971859465E+01 + 43 4.2000000000000E-01 4.6467998936689E-02 1.2336905723784E+00 7.0325374169284E+01 + 44 4.3000000000000E-01 4.8430808151525E-02 1.1690555272853E+00 6.7385312627638E+01 + 45 4.4000000000000E-01 5.0448975027512E-02 1.1041914327081E+00 6.4520113988549E+01 + 46 4.5000000000000E-01 5.2522620683159E-02 1.0395885532884E+00 6.1732060210401E+01 + 47 4.6000000000000E-01 5.4651820994746E-02 9.7567471361306E-01 5.9023227102674E+01 + 48 4.7000000000000E-01 5.6836604781750E-02 9.1281961318296E-01 5.6395381070225E+01 + 49 4.8000000000000E-01 5.9076952059157E-02 8.5133925500690E-01 5.3849918952442E+01 + 50 4.9000000000000E-01 6.1372792359156E-02 7.9150037554519E-01 5.1387839408900E+01 + 51 5.0000000000000E-01 6.3724003124753E-02 7.3352479185273E-01 4.9009736996539E+01 + 52 5.1000000000000E-01 6.6130408177894E-02 6.7759360437747E-01 4.6715812181533E+01 + 53 5.2000000000000E-01 6.8591776264764E-02 6.2385121192990E-01 4.4505892161115E+01 + 54 5.3000000000000E-01 7.1107819681032E-02 5.7240910966399E-01 4.2379458637858E+01 + 55 5.4000000000000E-01 7.3678192979908E-02 5.2334945217457E-01 4.0335679670512E+01 + 56 5.5000000000000E-01 7.6302491765990E-02 4.7672837258211E-01 3.8373443483562E+01 + 57 5.6000000000000E-01 7.8980251578006E-02 4.3257905521061E-01 3.6491392701015E+01 + 58 5.7000000000000E-01 8.1710946863656E-02 3.9091456455448E-01 3.4687957916735E+01 + 59 5.8000000000000E-01 8.4493990049887E-02 3.5173043699648E-01 3.2961389853995E+01 + 60 5.9000000000000E-01 8.7328730712023E-02 3.1500704444450E-01 3.1309789624407E+01 + 61 6.0000000000000E-01 9.0214454845264E-02 2.8071174091872E-01 2.9731136789464E+01 + 62 6.1000000000000E-01 9.3150384242152E-02 2.4880080431823E-01 2.8223315071130E+01 + 63 6.2000000000000E-01 9.6135675979635E-02 2.1922118627575E-01 2.6784135662581E+01 + 64 6.3000000000000E-01 9.9169422019389E-02 1.9191208328604E-01 2.5411358165286E+01 + 65 6.4000000000000E-01 1.0225064892509E-01 1.6680634226584E-01 2.4102709230998E+01 + 66 6.5000000000000E-01 1.0537831770022E-01 1.4383171344696E-01 2.2855899022410E+01 + 67 6.6000000000000E-01 1.0855132375004E-01 1.2291196308122E-01 2.1668635628383E+01 + 68 6.7000000000000E-01 1.1176849697108E-01 1.0396785789639E-01 2.0538637582135E+01 + 69 6.8000000000000E-01 1.1502860197160E-01 8.6918032624176E-02 1.9463644636048E+01 + 70 6.9000000000000E-01 1.1833033842607E-01 7.1679751256327E-02 1.8441426946850E+01 + 71 7.0000000000000E-01 1.2167234156654E-01 5.8169571995292E-02 1.7469792821346E+01 + 72 7.1000000000000E-01 1.2505318281373E-01 4.6303925171861E-02 1.6546595166693E+01 + 73 7.2000000000000E-01 1.2847137054994E-01 3.5999612715368E-02 1.5669736781484E+01 + 74 7.3000000000000E-01 1.3192535103596E-01 2.7174237094128E-02 1.4837174615052E+01 + 75 7.4000000000000E-01 1.3541350947350E-01 1.9746567001255E-02 1.4046923113154E+01 + 76 7.5000000000000E-01 1.3893417121438E-01 1.3636846449018E-02 1.3297056758700E+01 + 77 7.6000000000000E-01 1.4248560311708E-01 8.7670533567250E-03 1.2585711906897E+01 + 78 7.7000000000000E-01 1.4606601505105E-01 5.0611131745418E-03 1.1911088005111E+01 + 79 7.8000000000000E-01 1.4967356154832E-01 2.4450725792234E-03 1.1271448279079E+01 + 80 7.9000000000000E-01 1.5330634360156E-01 8.4723780763307E-04 1.0665119958934E+01 + 81 8.0000000000000E-01 1.5696241060725E-01 1.9828175920176E-04 1.0090494111331E+01 + 82 8.1000000000000E-01 1.6063976245176E-01 4.3132359808715E-04 9.5460251361205E+00 + 83 8.2000000000000E-01 1.6433635173780E-01 1.4819842182580E-03 9.0302299802279E+00 + 84 8.3000000000000E-01 1.6805008614782E-01 3.2884205983285E-03 8.5416871151734E+00 + 85 8.4000000000000E-01 1.7177883094043E-01 5.7913417659188E-03 8.0790353193568E+00 + 86 8.5000000000000E-01 1.7552041157535E-01 8.9340088117211E-03 7.6409723012677E+00 + 87 8.6000000000000E-01 1.7927261646155E-01 1.2662221139403E-02 7.2262531953980E+00 + 88 8.7000000000000E-01 1.8303319982268E-01 1.6924290907114E-02 6.8336889586412E+00 + 89 8.8000000000000E-01 1.8679988467342E-01 2.1671007407768E-02 6.4621446913872E+00 + 90 8.9000000000000E-01 1.9057036589964E-01 2.6855592946811E-02 6.1105379043249E+00 + 91 9.0000000000000E-01 1.9434231343452E-01 3.2433651605955E-02 5.7778367491090E+00 + 92 9.1000000000000E-01 1.9811337552261E-01 3.8363112127921E-02 5.4630582285084E+00 + 93 9.2000000000000E-01 2.0188118206302E-01 4.4604166019045E-02 5.1652663994001E+00 + 94 9.3000000000000E-01 2.0564334802239E-01 5.1119201842062E-02 4.8835705799775E+00 + 95 9.4000000000000E-01 2.0939747690813E-01 5.7872736559509E-02 4.6171235707807E+00 + 96 9.5000000000000E-01 2.1314116429165E-01 6.4831344687400E-02 4.3651198976060E+00 + 97 9.6000000000000E-01 2.1687200137139E-01 7.1963585928340E-02 4.1267940829897E+00 + 98 9.7000000000000E-01 2.2058757856462E-01 7.9239931871725E-02 3.9014189517697E+00 + 99 9.8000000000000E-01 2.2428548911738E-01 8.6632692275554E-02 3.6883039751864E+00 + 100 9.9000000000000E-01 2.2796333272100E-01 9.4115941378420E-02 3.4867936570778E+00 + 101 1.0000000000000E+00 2.3161871912433E-01 1.0166544463115E-01 3.2962659649382E+00 + 102 1.0100000000000E+00 2.3524927172995E-01 1.0925858618419E-01 3.1161308079278E+00 + 103 1.0200000000000E+00 2.3885263116330E-01 1.1687429741915E-01 2.9458285633342E+00 + 104 1.0300000000000E+00 2.4242645880322E-01 1.2449298676954E-01 2.7848286524845E+00 + 105 1.0400000000000E+00 2.4596844026285E-01 1.3209647103770E-01 2.6326281666718E+00 + 106 1.0500000000000E+00 2.4947628880991E-01 1.3966790837952E-01 2.4887505432976E+00 + 107 1.0600000000000E+00 2.5294774871555E-01 1.4719173309815E-01 2.3527442921161E+00 + 108 1.0700000000000E+00 2.5638059852141E-01 1.5465359235981E-01 2.2241817712071E+00 + 109 1.0800000000000E+00 2.5977265421485E-01 1.6204028492001E-01 2.1026580120808E+00 + 110 1.0900000000000E+00 2.6312177230268E-01 1.6933970192670E-01 1.9877895931406E+00 + 111 1.1000000000000E+00 2.6642585277430E-01 1.7654076984702E-01 1.8792135605717E+00 + 112 1.1100000000000E+00 2.6968284194564E-01 1.8363339554699E-01 1.7765863956070E+00 + 113 1.1200000000000E+00 2.7289073517586E-01 1.9060841353847E-01 1.6795830270181E+00 + 114 1.1300000000000E+00 2.7604757944942E-01 1.9745753539344E-01 1.5878958876029E+00 + 115 1.1400000000000E+00 2.7915147581686E-01 2.0417330131444E-01 1.5012340133797E+00 + 116 1.1500000000000E+00 2.8220058168814E-01 2.1074903383852E-01 1.4193221841530E+00 + 117 1.1600000000000E+00 2.8519311297343E-01 2.1717879364292E-01 1.3419001040841E+00 + 118 1.1700000000000E+00 2.8812734606658E-01 2.2345733741168E-01 1.2687216208781E+00 + 119 1.1800000000000E+00 2.9100161966782E-01 2.2958007771432E-01 1.1995539821900E+00 + 120 1.1900000000000E+00 2.9381433644242E-01 2.3554304483998E-01 1.1341771278493E+00 + 121 1.2000000000000E+00 2.9656396451341E-01 2.4134285052305E-01 1.0723830165083E+00 + 122 1.2100000000000E+00 2.9924903878685E-01 2.4697665348876E-01 1.0139749853329E+00 + 123 1.2200000000000E+00 3.0186816210922E-01 2.5244212673998E-01 9.5876714137103E-01 + 124 1.2300000000000E+00 3.0442000625707E-01 2.5773742649877E-01 9.0658378325825E-01 + 125 1.2400000000000E+00 3.0690331276010E-01 2.6286116270858E-01 8.5725885194928E-01 + 126 1.2500000000000E+00 3.0931689355936E-01 2.6781237099546E-01 8.1063540919539E-01 + 127 1.2600000000000E+00 3.1165963150326E-01 2.7259048597886E-01 7.6656514252476E-01 + 128 1.2700000000000E+00 3.1393048068453E-01 2.7719531581594E-01 7.2490789552332E-01 + 129 1.2800000000000E+00 3.1612846662214E-01 2.8162701785681E-01 6.8553122225633E-01 + 130 1.2900000000000E+00 3.1825268629280E-01 2.8588607528374E-01 6.4830996471684E-01 + 131 1.3000000000000E+00 3.2030230801726E-01 2.8997327460480E-01 6.1312585223548E-01 + 132 1.3100000000000E+00 3.2227657120708E-01 2.9388968387245E-01 5.7986712183515E-01 + 133 1.3200000000000E+00 3.2417478597828E-01 2.9763663150203E-01 5.4842815856452E-01 + 134 1.3300000000000E+00 3.2599633263849E-01 3.0121568557280E-01 5.1870915489450E-01 + 135 1.3400000000000E+00 3.2774066105485E-01 3.0462863350783E-01 4.9061578831091E-01 + 136 1.3500000000000E+00 3.2940728991004E-01 3.0787746204769E-01 4.6405891628342E-01 + 137 1.3600000000000E+00 3.3099580585438E-01 3.1096433745675E-01 4.3895428783485E-01 + 138 1.3700000000000E+00 3.3250586256185E-01 3.1389158593064E-01 4.1522227097430E-01 + 139 1.3800000000000E+00 3.3393717969833E-01 3.1666167420689E-01 3.9278759529188E-01 + 140 1.3900000000000E+00 3.3528954181041E-01 3.1927719041805E-01 3.7157910904115E-01 + 141 1.4000000000000E+00 3.3656279714299E-01 3.2174082526403E-01 3.5152955005700E-01 + 142 1.4100000000000E+00 3.3775685639415E-01 3.2405535361818E-01 3.3257532987198E-01 + 143 1.4200000000000E+00 3.3887169141562E-01 3.2622361671402E-01 3.1465633040322E-01 + 144 1.4300000000000E+00 3.3990733386692E-01 3.2824850508652E-01 2.9771571258554E-01 + 145 1.4400000000000E+00 3.4086387383122E-01 3.3013294245884E-01 2.8169973632637E-01 + 146 1.4500000000000E+00 3.4174145840085E-01 3.3187987077105E-01 2.6655759115582E-01 + 147 1.4600000000000E+00 3.4254029023979E-01 3.3349223654028E-01 2.5224123694274E-01 + 148 1.4700000000000E+00 3.4326062613045E-01 3.3497297872060E-01 2.3870525404797E-01 + 149 1.4800000000000E+00 3.4390277551163E-01 3.3632501819793E-01 2.2590670228983E-01 + 150 1.4900000000000E+00 3.4446709901401E-01 3.3755124901015E-01 2.1380498810759E-01 + 151 1.5000000000000E+00 3.4495400699931E-01 3.3865453133112E-01 2.0236173932613E-01 + 152 1.5100000000000E+00 3.4536395810866E-01 3.3963768620013E-01 1.9154068695073E-01 + 153 1.5200000000000E+00 3.4569745782517E-01 3.4050349192251E-01 1.8130755345361E-01 + 154 1.5300000000000E+00 3.4595505705540E-01 3.4125468201446E-01 1.7162994705420E-01 + 155 1.5400000000000E+00 3.4613735073382E-01 3.4189394452130E-01 1.6247726153933E-01 + 156 1.5500000000000E+00 3.4624497645360E-01 3.4242392250444E-01 1.5382058121764E-01 + 157 1.5600000000000E+00 3.4627861312692E-01 3.4284721547158E-01 1.4563259065107E-01 + 158 1.5700000000000E+00 3.4623897967711E-01 3.4316638151647E-01 1.3788748885345E-01 + 159 1.5800000000000E+00 3.4612683376461E-01 3.4338393993892E-01 1.3056090768738E-01 + 160 1.5900000000000E+00 3.4594297054804E-01 3.4350237413116E-01 1.2362983424536E-01 + 161 1.6000000000000E+00 3.4568822148133E-01 3.4352413453990E-01 1.1707253699184E-01 + 162 1.6100000000000E+00 3.4536345314716E-01 3.4345164154329E-01 1.1086849553548E-01 + 163 1.6200000000000E+00 3.4496956612661E-01 3.4328728811562E-01 1.0499833386165E-01 + 164 1.6300000000000E+00 3.4450749390443E-01 3.4303344218400E-01 9.9443756900674E-02 + 165 1.6400000000000E+00 3.4397820180889E-01 3.4269244861533E-01 9.4187490311701E-02 + 166 1.6500000000000E+00 3.4338268598468E-01 3.4226663079957E-01 8.9213223366238E-02 + 167 1.6600000000000E+00 3.4272197239719E-01 3.4175829182042E-01 8.4505554819492E-02 + 168 1.6700000000000E+00 3.4199711586584E-01 3.4116971522471E-01 8.0049941658134E-02 + 169 1.6800000000000E+00 3.4120919912423E-01 3.4050316541689E-01 7.5832650612780E-02 + 170 1.6900000000000E+00 3.4035933190408E-01 3.3976088771597E-01 7.1840712322422E-02 + 171 1.7000000000000E+00 3.3944865004038E-01 3.3894510811885E-01 6.8061878037022E-02 + 172 1.7100000000000E+00 3.3847831459434E-01 3.3805803281712E-01 6.4484578743844E-02 + 173 1.7200000000000E+00 3.3744951099112E-01 3.3710184751499E-01 6.1097886603064E-02 + 174 1.7300000000000E+00 3.3636344816882E-01 3.3607871659427E-01 5.7891478578897E-02 + 175 1.7400000000000E+00 3.3522135773554E-01 3.3499078216898E-01 5.4855602153993E-02 + 176 1.7500000000000E+00 3.3402449313096E-01 3.3384016306818E-01 5.1981043017084E-02 + 177 1.7600000000000E+00 3.3277412878922E-01 3.3262895378089E-01 4.9259094616739E-02 + 178 1.7700000000000E+00 3.3147155929974E-01 3.3135922339175E-01 4.6681529477529E-02 + 179 1.7800000000000E+00 3.3011809856286E-01 3.3003301453190E-01 4.4240572178815E-02 + 180 1.7900000000000E+00 3.2871507893744E-01 3.2865234236423E-01 4.1928873900508E-02 + 181 1.8000000000000E+00 3.2726385037730E-01 3.2721919361862E-01 3.9739488444602E-02 + 182 1.8100000000000E+00 3.2576577955429E-01 3.2573552568871E-01 3.7665849645754E-02 + 183 1.8200000000000E+00 3.2422224896540E-01 3.2420326579859E-01 3.5701750088761E-02 + 184 1.8300000000000E+00 3.2263465602195E-01 3.2262431024507E-01 3.3841321055241E-02 + 185 1.8400000000000E+00 3.2100441212181E-01 3.2100052371865E-01 3.2079013626260E-02 + 186 1.8500000000000E+00 3.1933294170812E-01 3.1933373870482E-01 3.0409580871907E-02 + 187 1.8600000000000E+00 3.1762168130647E-01 3.1762575496524E-01 2.8828061062920E-02 + 188 1.8700000000000E+00 3.1587207852599E-01 3.1587833909753E-01 2.7329761843389E-02 + 189 1.8800000000000E+00 3.1408559102910E-01 3.1409322417139E-01 2.5910245307306E-02 + 190 1.8900000000000E+00 3.1226368548404E-01 3.1227210943794E-01 2.4565313925234E-02 + 191 1.9000000000000E+00 3.1040783648594E-01 3.1041666010880E-01 2.3290997270698E-02 + 192 1.9100000000000E+00 3.0851952543018E-01 3.0852850720111E-01 2.2083539499048E-02 + 193 1.9200000000000E+00 3.0660023944030E-01 3.0660924744446E-01 2.0939387534454E-02 + 194 1.9300000000000E+00 3.0465147007379E-01 3.0466044324562E-01 1.9855179923461E-02 + 195 1.9400000000000E+00 3.0267470801257E-01 3.0268362270695E-01 1.8827736316099E-02 + 196 1.9500000000000E+00 3.0067143153747E-01 3.0068027969450E-01 1.7854047537942E-02 + 197 1.9600000000000E+00 2.9864309427517E-01 2.9865187395181E-01 1.6931266218772E-02 + 198 1.9700000000000E+00 2.9659112090076E-01 2.9659983125569E-01 1.6056697945629E-02 + 199 1.9800000000000E+00 2.9451690392460E-01 2.9452554361037E-01 1.5227792909917E-02 + 200 1.9900000000000E+00 2.9242180152949E-01 2.9243036947658E-01 1.4442138020170E-02 + 201 2.0000000000000E+00 2.9030713851166E-01 2.9031563403231E-01 1.3697449453738E-02 + 202 2.0100000000000E+00 2.8817420715610E-01 2.8818262946231E-01 1.2991565622273E-02 + 203 2.0200000000000E+00 2.8602426686199E-01 2.8603261527345E-01 1.2322440527402E-02 + 204 2.0300000000000E+00 2.8385854473914E-01 2.8386681863331E-01 1.1688137484384E-02 + 205 2.0400000000000E+00 2.8167823591561E-01 2.8168643472961E-01 1.1086823192846E-02 + 206 2.0500000000000E+00 2.7948450391913E-01 2.7949262714808E-01 1.0516762134925E-02 + 207 2.0600000000000E+00 2.7727848107219E-01 2.7728652826692E-01 9.9763112823504E-03 + 208 2.0700000000000E+00 2.7506126890062E-01 2.7506923966567E-01 9.4639150949990E-03 + 209 2.0800000000000E+00 2.7283393855527E-01 2.7284183254690E-01 8.9781007945424E-03 + 210 2.0900000000000E+00 2.7059753124470E-01 2.7060534816893E-01 8.5174738977439E-03 + 211 2.1000000000000E+00 2.6835305867751E-01 2.6836079828826E-01 8.0807139947922E-03 + 212 2.1100000000000E+00 2.6610150351290E-01 2.6610916561015E-01 7.6665707590124E-03 + 213 2.1200000000000E+00 2.6384381981822E-01 2.6385140424620E-01 7.2738601749955E-03 + 214 2.1300000000000E+00 2.6158093353228E-01 2.6158844017775E-01 6.9014609729602E-03 + 215 2.1400000000000E+00 2.5931374293343E-01 2.5932117172396E-01 6.5483112578863E-03 + 216 2.1500000000000E+00 2.5704311911137E-01 2.5705047001371E-01 6.2134053225235E-03 + 217 2.1600000000000E+00 2.5476990644190E-01 2.5477717946035E-01 5.8957906341206E-03 + 218 2.1700000000000E+00 2.5249492306362E-01 2.5250211823848E-01 5.5945649852098E-03 + 219 2.1800000000000E+00 2.5021896135599E-01 2.5022607876204E-01 5.3088737993699E-03 + 220 2.1900000000000E+00 2.4794278841800E-01 2.4794982816303E-01 5.0379075833817E-03 + 221 2.2000000000000E+00 2.4566714654678E-01 2.4567410877014E-01 4.7808995176799E-03 + 222 2.2100000000000E+00 2.4339275371562E-01 2.4339963858684E-01 4.5371231774870E-03 + 223 2.2200000000000E+00 2.4112030405089E-01 2.4112711176832E-01 4.3058903774138E-03 + 224 2.2300000000000E+00 2.3885046830728E-01 2.3885719909678E-01 4.0865491327388E-03 + 225 2.2400000000000E+00 2.3658389434101E-01 2.3659054845471E-01 3.8784817309127E-03 + 226 2.2500000000000E+00 2.3432120758061E-01 2.3432778529561E-01 3.6811029072740E-03 + 227 2.2600000000000E+00 2.3206301149474E-01 2.3206951311198E-01 3.4938581192347E-03 + 228 2.2700000000000E+00 2.2980988805693E-01 2.2981631389999E-01 3.3162219135516E-03 + 229 2.2800000000000E+00 2.2756239820675E-01 2.2756874862074E-01 3.1476963815483E-03 + 230 2.2900000000000E+00 2.2532108230721E-01 2.2532735765770E-01 2.9878096975173E-03 + 231 2.3000000000000E+00 2.2308646059812E-01 2.2309266127006E-01 2.8361147357403E-03 + 232 2.3100000000000E+00 2.2085903364511E-01 2.2086516004182E-01 2.6921877618321E-03 + 233 2.3200000000000E+00 2.1863928278419E-01 2.1864533532638E-01 2.5556271943395E-03 + 234 2.3300000000000E+00 2.1642767056156E-01 2.1643364968637E-01 2.4260524327900E-03 + 235 2.3400000000000E+00 2.1422464116854E-01 2.1423054732864E-01 2.3031027485747E-03 + 236 2.3500000000000E+00 2.1203062087146E-01 2.1203645453413E-01 2.1864362352136E-03 + 237 2.3600000000000E+00 2.0984601843631E-01 2.0985178008258E-01 2.0757288148054E-03 + 238 2.3700000000000E+00 2.0767122554805E-01 2.0767691567190E-01 1.9706732976080E-03 + 239 2.3800000000000E+00 2.0550661722452E-01 2.0551223633207E-01 1.8709784918695E-03 + 240 2.3900000000000E+00 2.0335255222473E-01 2.0335810083342E-01 1.7763683611597E-03 + 241 2.4000000000000E+00 2.0120937345147E-01 2.0121485208937E-01 1.6865812266638E-03 + 242 2.4100000000000E+00 1.9907740834824E-01 1.9908281755331E-01 1.6013690120056E-03 + 243 2.4200000000000E+00 1.9695696929032E-01 1.9696230960970E-01 1.5204965282645E-03 + 244 2.4300000000000E+00 1.9484835396996E-01 1.9485362595933E-01 1.4437407970509E-03 + 245 2.4400000000000E+00 1.9275184577566E-01 1.9275704999855E-01 1.3708904095870E-03 + 246 2.4500000000000E+00 1.9066771416544E-01 1.9067285119265E-01 1.3017449198285E-03 + 247 2.4600000000000E+00 1.8859621503411E-01 1.8860128544311E-01 1.2361142698054E-03 + 248 2.4700000000000E+00 1.8653759107451E-01 1.8654259544884E-01 1.1738182454607E-03 + 249 2.4800000000000E+00 1.8449207213266E-01 1.8449701106139E-01 1.1146859613332E-03 + 250 2.4900000000000E+00 1.8245987555686E-01 1.8246474963406E-01 1.0585553725257E-03 + 251 2.5000000000000E+00 1.8044120654067E-01 1.8044601636489E-01 1.0052728125221E-03 + 252 2.5100000000000E+00 1.7843625845984E-01 1.7844100463363E-01 9.5469255544837E-04 + 253 2.5200000000000E+00 1.7644521320313E-01 1.7644989633256E-01 9.0667640145835E-04 + 254 2.5300000000000E+00 1.7446824149708E-01 1.7447286219130E-01 8.6109328403189E-04 + 255 2.5400000000000E+00 1.7250550322472E-01 1.7251006209548E-01 8.1781889799970E-04 + 256 2.5500000000000E+00 1.7055714773821E-01 1.7056164539951E-01 7.7673534717242E-04 + 257 2.5600000000000E+00 1.6862331416556E-01 1.6862775123320E-01 7.3773081055709E-04 + 258 2.5700000000000E+00 1.6670413171125E-01 1.6670850880246E-01 7.0069922614999E-04 + 259 2.5800000000000E+00 1.6479971995101E-01 1.6480403768411E-01 6.6553999136024E-04 + 260 2.5900000000000E+00 1.6291018912066E-01 1.6291444811467E-01 6.3215767920583E-04 + 261 2.6000000000000E+00 1.6103564039903E-01 1.6103984127336E-01 6.0046176941822E-04 + 262 2.6100000000000E+00 1.5917616618516E-01 1.5918030955926E-01 5.7036639366354E-04 + 263 2.6200000000000E+00 1.5733185036961E-01 1.5733593686270E-01 5.4179009415273E-04 + 264 2.6300000000000E+00 1.5550276860017E-01 1.5550679883093E-01 5.1465559489950E-04 + 265 2.6400000000000E+00 1.5368898854180E-01 1.5369296312808E-01 4.8888958496841E-04 + 266 2.6500000000000E+00 1.5189057013102E-01 1.5189448968960E-01 4.6442251309282E-04 + 267 2.6600000000000E+00 1.5010756582472E-01 1.5011143097102E-01 4.4118839302322E-04 + 268 2.6700000000000E+00 1.4834002084345E-01 1.4834383219132E-01 4.1912461907058E-04 + 269 2.6800000000000E+00 1.4658797340938E-01 1.4659173157086E-01 3.9817179129826E-04 + 270 2.6900000000000E+00 1.4485145497877E-01 1.4485516056385E-01 3.7827354983077E-04 + 271 2.7000000000000E+00 1.4313049046920E-01 1.4313414408564E-01 3.5937641783087E-04 + 272 2.7100000000000E+00 1.4142509848158E-01 1.4142870073473E-01 3.4142965266279E-04 + 273 2.7200000000000E+00 1.3973529151702E-01 1.3973884300955E-01 3.2438510481204E-04 + 274 2.7300000000000E+00 1.3806107618848E-01 1.3806457752030E-01 3.0819708417385E-04 + 275 2.7400000000000E+00 1.3640245342758E-01 1.3640590519561E-01 2.9282223328736E-04 + 276 2.7500000000000E+00 1.3475941868631E-01 1.3476282148435E-01 2.7821940717982E-04 + 277 2.7600000000000E+00 1.3313196213399E-01 1.3313531655255E-01 2.6434955946258E-04 + 278 2.7700000000000E+00 1.3152006884929E-01 1.3152337547546E-01 2.5117563433755E-04 + 279 2.7800000000000E+00 1.2992371900767E-01 1.2992697842499E-01 2.3866246423091E-04 + 280 2.7900000000000E+00 1.2834288806407E-01 1.2834610085239E-01 2.2677667272901E-04 + 281 2.8000000000000E+00 1.2677754693106E-01 1.2678071366643E-01 2.1548658255726E-04 + 282 2.8100000000000E+00 1.2522766215246E-01 1.2523078340703E-01 2.0476212833674E-04 + 283 2.8200000000000E+00 1.2369319607263E-01 1.2369627241451E-01 1.9457477385074E-04 + 284 2.8300000000000E+00 1.2217410700125E-01 1.2217713899448E-01 1.8489743361288E-04 + 285 2.8400000000000E+00 1.2067034937403E-01 1.2067333757841E-01 1.7570439848371E-04 + 286 2.8500000000000E+00 1.1918187390902E-01 1.1918481888008E-01 1.6697126514242E-04 + 287 2.8600000000000E+00 1.1770862775897E-01 1.1771153004787E-01 1.5867486920885E-04 + 288 2.8700000000000E+00 1.1625055465953E-01 1.1625341481299E-01 1.5079322181272E-04 + 289 2.8800000000000E+00 1.1480759507356E-01 1.1481041363381E-01 1.4330544945397E-04 + 290 2.8900000000000E+00 1.1337968633152E-01 1.1338246383620E-01 1.3619173695401E-04 + 291 2.9000000000000E+00 1.1196676276800E-01 1.1196949975016E-01 1.2943327336135E-04 + 292 2.9100000000000E+00 1.1056875585460E-01 1.1057145284259E-01 1.2301220064343E-04 + 293 2.9200000000000E+00 1.0918559432905E-01 1.0918825184651E-01 1.1691156502041E-04 + 294 2.9300000000000E+00 1.0781720432080E-01 1.0781982288660E-01 1.1111527081530E-04 + 295 2.9400000000000E+00 1.0646350947302E-01 1.0646608960125E-01 1.0560803666787E-04 + 296 2.9500000000000E+00 1.0512443106127E-01 1.0512697326116E-01 1.0037535401539E-04 + 297 2.9600000000000E+00 1.0379988810862E-01 1.0380239288455E-01 9.5403447698121E-05 + 298 2.9700000000000E+00 1.0248979749763E-01 1.0249226534908E-01 9.0679238597210E-05 + 299 2.9800000000000E+00 1.0119407407897E-01 1.0119650550052E-01 8.6190308190311E-05 + 300 2.9900000000000E+00 9.9912630776958E-02 9.9915026258251E-02 8.1924864925126E-05 + 301 3.0000000000000E+00 9.8645378691939E-02 9.8647738717675E-02 7.7871712325860E-05 + 302 3.0100000000000E+00 9.7392227199670E-02 9.7394552249588E-02 7.4020218726139E-05 + 303 3.0200000000000E+00 9.6153084047721E-02 9.6155374596594E-02 7.0360288565758E-05 + 304 3.0300000000000E+00 9.4927855448992E-02 9.4930111966617E-02 6.6882335147142E-05 + 305 3.0400000000000E+00 9.3716446172386E-02 9.3718669123586E-02 6.3577254797059E-05 + 306 3.0500000000000E+00 9.2518759630724E-02 9.2520949475343E-02 6.0436402344879E-05 + 307 3.0600000000000E+00 9.1334697965950E-02 9.1336855158857E-02 5.7451567859222E-05 + 308 3.0700000000000E+00 9.0164162131697E-02 9.0166287122788E-02 5.4614954574284E-05 + 309 3.0800000000000E+00 8.9007051973273E-02 8.9009145207479E-02 5.1919157942416E-05 + 310 3.0900000000000E+00 8.7863266305124E-02 8.7865328222422E-02 4.9357145762122E-05 + 311 3.1000000000000E+00 8.6732702985847E-02 8.6734734021266E-02 4.6922239314061E-05 + 312 3.1100000000000E+00 8.5615258990793E-02 8.5617259574430E-02 4.4608095469051E-05 + 313 3.1200000000000E+00 8.4510830482330E-02 8.4512801039365E-02 4.2408689699349E-05 + 314 3.1300000000000E+00 8.3419312877827E-02 8.3421253828538E-02 4.0318299966167E-05 + 315 3.1400000000000E+00 8.2340600915401E-02 8.2342512675184E-02 3.8331491420027E-05 + 316 3.1500000000000E+00 8.1274588717492E-02 8.1276471696879E-02 3.6443101888028E-05 + 317 3.1600000000000E+00 8.0221169852320E-02 8.0223024457001E-02 3.4648228094713E-05 + 318 3.1700000000000E+00 7.9180237393269E-02 7.9182064024117E-02 3.2942212588621E-05 + 319 3.1800000000000E+00 7.8151683976265E-02 7.8153483029355E-02 3.1320631331448E-05 + 320 3.1900000000000E+00 7.7135401855180E-02 7.7137173721819E-02 2.9779281919950E-05 + 321 3.2000000000000E+00 7.6131282955329E-02 7.6133028022083E-02 2.8314172406455E-05 + 322 3.2100000000000E+00 7.5139218925101E-02 7.5140937573826E-02 2.6921510686753E-05 + 323 3.2200000000000E+00 7.4159101185770E-02 7.4160793793623E-02 2.5597694428801E-05 + 324 3.2300000000000E+00 7.3190820979547E-02 7.3192487919005E-02 2.4339301510295E-05 + 325 3.2400000000000E+00 7.2234269415895E-02 7.2235911054819E-02 2.3143080944821E-05 + 326 3.2500000000000E+00 7.1289337516180E-02 7.1290954217866E-02 2.2005944264514E-05 + 327 3.2600000000000E+00 7.0355916256684E-02 7.0357508379867E-02 2.0924957344050E-05 + 328 3.2700000000000E+00 6.9433896610027E-02 6.9435464508911E-02 1.9897332634334E-05 + 329 3.2800000000000E+00 6.8523169585050E-02 6.8524713609344E-02 1.8920421794749E-05 + 330 3.2900000000000E+00 6.7623626265185E-02 6.7625146760142E-02 1.7991708693246E-05 + 331 3.3000000000000E+00 6.6735157845368E-02 6.6736655151821E-02 1.7108802766288E-05 + 332 3.3100000000000E+00 6.5857655667533E-02 6.5859130121923E-02 1.6269432709198E-05 + 333 3.3200000000000E+00 6.4991011254704E-02 6.4992463189126E-02 1.5471440491334E-05 + 334 3.3300000000000E+00 6.4135116343768E-02 6.4136546086001E-02 1.4712775668177E-05 + 335 3.3400000000000E+00 6.3289862916912E-02 6.3291270790461E-02 1.3991489986547E-05 + 336 3.3500000000000E+00 6.2455143231814E-02 6.2456529555946E-02 1.3305732256767E-05 + 337 3.3600000000000E+00 6.1630849850576E-02 6.1632214940359E-02 1.2653743489276E-05 + 338 3.3700000000000E+00 6.0816875667478E-02 6.0818219833817E-02 1.2033852271368E-05 + 339 3.3800000000000E+00 6.0013113935542E-02 6.0014437485223E-02 1.1444470382422E-05 + 340 3.3900000000000E+00 5.9219458291989E-02 5.9220761527713E-02 1.0884088625271E-05 + 341 3.4000000000000E+00 5.8435802782572E-02 5.8437086002998E-02 1.0351272872557E-05 + 342 3.4100000000000E+00 5.7662041884860E-02 5.7663305384641E-02 9.8446603077523E-06 + 343 3.4200000000000E+00 5.6898070530467E-02 5.6899314600295E-02 9.3629558599003E-06 + 344 3.4300000000000E+00 5.6143784126295E-02 5.6145009052934E-02 8.9049288138097E-06 + 345 3.4400000000000E+00 5.5399078574778E-02 5.5400284641110E-02 8.4694095946946E-06 + 346 3.4500000000000E+00 5.4663850293194E-02 5.4665037778257E-02 8.0552867111009E-06 + 347 3.4600000000000E+00 5.3937996232052E-02 5.3939165411079E-02 7.6615038548037E-06 + 348 3.4700000000000E+00 5.3221413892587E-02 5.3222565037048E-02 7.2870571436462E-06 + 349 3.4800000000000E+00 5.2514001343387E-02 5.2515134721028E-02 6.9309925055063E-06 + 350 3.4900000000000E+00 5.1815657236186E-02 5.1816773111069E-02 6.5924031914947E-06 + 351 3.5000000000000E+00 5.1126280820841E-02 5.1127379453386E-02 6.2704274159069E-06 + 352 3.5100000000000E+00 5.0445771959520E-02 5.0446853606544E-02 5.9642461131645E-06 + 353 3.5200000000000E+00 4.9774031140130E-02 4.9775096054887E-02 5.6730808084641E-06 + 354 3.5300000000000E+00 4.9110959488997E-02 4.9112007921218E-02 5.3961915944845E-06 + 355 3.5400000000000E+00 4.8456458782839E-02 4.8457490978771E-02 5.1328752099624E-06 + 356 3.5500000000000E+00 4.7810431460034E-02 4.7811447662483E-02 4.8824632145601E-06 + 357 3.5600000000000E+00 4.7172780631225E-02 4.7173781079593E-02 4.6443202548681E-06 + 358 3.5700000000000E+00 4.6543410089265E-02 4.6544395019590E-02 4.4178424179596E-06 + 359 3.5800000000000E+00 4.5922224318541E-02 4.5923193963535E-02 4.2024556663651E-06 + 360 3.5900000000000E+00 4.5309128503676E-02 4.5310083092768E-02 3.9976143527556E-06 + 361 3.6000000000000E+00 4.4704028537653E-02 4.4704968297026E-02 3.8027998072763E-06 + 362 3.6100000000000E+00 4.4106831029361E-02 4.4107756181990E-02 3.6175189975130E-06 + 363 3.6200000000000E+00 4.3517443310591E-02 4.3518354076281E-02 3.4413032532923E-06 + 364 3.6300000000000E+00 4.2935773442493E-02 4.2936670037921E-02 3.2737070575008E-06 + 365 3.6400000000000E+00 4.2361730221527E-02 4.2362612860278E-02 3.1143068951474E-06 + 366 3.6500000000000E+00 4.1795223184906E-02 4.1796092077510E-02 2.9627001618242E-06 + 367 3.6600000000000E+00 4.1236162615559E-02 4.1237017969531E-02 2.8185041251779E-06 + 368 3.6700000000000E+00 4.0684459546633E-02 4.0685301566508E-02 2.6813549392953E-06 + 369 3.6800000000000E+00 4.0140025765536E-02 4.0140854652910E-02 2.5509067076385E-06 + 370 3.6900000000000E+00 3.9602773817558E-02 3.9603589771122E-02 2.4268305929457E-06 + 371 3.7000000000000E+00 3.9072617009062E-02 3.9073420224638E-02 2.3088139717153E-06 + 372 3.7100000000000E+00 3.8549469410275E-02 3.8550260080855E-02 2.1965596302644E-06 + 373 3.7200000000000E+00 3.8033245857690E-02 3.8034024173471E-02 2.0897850017968E-06 + 374 3.7300000000000E+00 3.7523861956088E-02 3.7524628104509E-02 1.9882214402170E-06 + 375 3.7400000000000E+00 3.7021234080203E-02 3.7021988245979E-02 1.8916135316240E-06 + 376 3.7500000000000E+00 3.6525279376031E-02 3.6526021741189E-02 1.7997184385230E-06 + 377 3.7600000000000E+00 3.6035915761805E-02 3.6036646505719E-02 1.7123052780438E-06 + 378 3.7700000000000E+00 3.5553061928648E-02 3.5553781228074E-02 1.6291545300975E-06 + 379 3.7800000000000E+00 3.5076637340907E-02 3.5077345370017E-02 1.5500574755729E-06 + 380 3.7900000000000E+00 3.4606562236193E-02 3.4607259166610E-02 1.4748156622675E-06 + 381 3.8000000000000E+00 3.4142757625127E-02 3.4143443625958E-02 1.4032403971909E-06 + 382 3.8100000000000E+00 3.3685145290813E-02 3.3685820528682E-02 1.3351522646325E-06 + 383 3.8200000000000E+00 3.3233647788036E-02 3.3234312427118E-02 1.2703806673254E-06 + 384 3.8300000000000E+00 3.2788188442209E-02 3.2788842644262E-02 1.2087633914768E-06 + 385 3.8400000000000E+00 3.2348691348070E-02 3.2349335272470E-02 1.1501461922672E-06 + 386 3.8500000000000E+00 3.1915081368144E-02 3.1915715171915E-02 1.0943824008729E-06 + 387 3.8600000000000E+00 3.1487284130977E-02 3.1487907968822E-02 1.0413325503663E-06 + 388 3.8700000000000E+00 3.1065226029150E-02 3.1065840053484E-02 9.9086402043774E-07 + 389 3.8800000000000E+00 3.0648834217082E-02 3.0649438578065E-02 9.4285069982031E-07 + 390 3.8900000000000E+00 3.0238036608644E-02 3.0238631454208E-02 8.9717266504237E-07 + 391 3.9000000000000E+00 2.9832761874563E-02 2.9833347350445E-02 8.5371587577945E-07 + 392 3.9100000000000E+00 2.9432939439659E-02 2.9433515689431E-02 8.1237188448729E-07 + 393 3.9200000000000E+00 2.9038499479893E-02 2.9039066644992E-02 7.7303756118331E-07 + 394 3.9300000000000E+00 2.8649372919261E-02 2.8649931139018E-02 7.3561483128991E-07 + 395 3.9400000000000E+00 2.8265491426512E-02 2.8266040838182E-02 7.0001042674489E-07 + 396 3.9500000000000E+00 2.7886787411726E-02 2.7887328150516E-02 6.6613564944499E-07 + 397 3.9600000000000E+00 2.7513194022738E-02 2.7513726221838E-02 6.3390614608614E-07 + 398 3.9700000000000E+00 2.7144645141429E-02 2.7145168932036E-02 6.0324169468708E-07 + 399 3.9800000000000E+00 2.6781075379878E-02 2.6781590891228E-02 5.7406600101568E-07 + 400 3.9900000000000E+00 2.6422420076393E-02 2.6422927435786E-02 5.4630650566048E-07 + 401 4.0000000000000E+00 2.6068615291419E-02 2.6069114624249E-02 5.1989420026051E-07 + 402 4.0100000000000E+00 2.5719597803339E-02 2.5720089233118E-02 4.9476345293333E-07 + 403 4.0200000000000E+00 2.5375305104155E-02 2.5375788752543E-02 4.7085184246652E-07 + 404 4.0300000000000E+00 2.5035675395082E-02 2.5036151381909E-02 4.4810000034125E-07 + 405 4.0400000000000E+00 2.4700647582032E-02 2.4701116025328E-02 4.2645146103968E-07 + 406 4.0500000000000E+00 2.4370161271016E-02 2.4370622287036E-02 4.0585251925850E-07 + 407 4.0600000000000E+00 2.4044156763456E-02 2.4044610466704E-02 3.8625209450330E-07 + 408 4.0700000000000E+00 2.3722575051418E-02 2.3723021554673E-02 3.6760160225644E-07 + 409 4.0800000000000E+00 2.3405357812768E-02 2.3405797227107E-02 3.4985483136583E-07 + 410 4.0900000000000E+00 2.3092447406253E-02 2.3092879841079E-02 3.3296782780780E-07 + 411 4.1000000000000E+00 2.2783786866526E-02 2.2784212429590E-02 3.1689878375996E-07 + 412 4.1100000000000E+00 2.2479319899096E-02 2.2479738696521E-02 3.0160793250386E-07 + 413 4.1200000000000E+00 2.2178990875226E-02 2.2179403011531E-02 2.8705744830267E-07 + 414 4.1300000000000E+00 2.1882744826783E-02 2.1883150404905E-02 2.7321135121187E-07 + 415 4.1400000000000E+00 2.1590527441022E-02 2.1590926562341E-02 2.6003541676262E-07 + 416 4.1500000000000E+00 2.1302285055342E-02 2.1302677819701E-02 2.4749708979052E-07 + 417 4.1600000000000E+00 2.1017964651987E-02 2.1018351157719E-02 2.3556540280888E-07 + 418 4.1700000000000E+00 2.0737513852713E-02 2.0737894196659E-02 2.2421089819072E-07 + 419 4.1800000000000E+00 2.0460880913422E-02 2.0461255190957E-02 2.1340555422789E-07 + 420 4.1900000000000E+00 2.0188014718767E-02 2.0188383023808E-02 2.0312271494487E-07 + 421 4.2000000000000E+00 1.9918864776712E-02 1.9919227201745E-02 1.9333702313174E-07 + 422 4.2100000000000E+00 1.9653381213079E-02 1.9653737849188E-02 1.8402435691869E-07 + 423 4.2200000000000E+00 1.9391514766069E-02 1.9391865702959E-02 1.7516176928909E-07 + 424 4.2300000000000E+00 1.9133216780774E-02 1.9133562106792E-02 1.6672743060822E-07 + 425 4.2400000000000E+00 1.8878439203664E-02 1.8878779005810E-02 1.5870057407781E-07 + 426 4.2500000000000E+00 1.8627134577058E-02 1.8627468941007E-02 1.5106144367063E-07 + 427 4.2600000000000E+00 1.8379256033584E-02 1.8379585043706E-02 1.4379124482562E-07 + 428 4.2700000000000E+00 1.8134757290631E-02 1.8135081030012E-02 1.3687209743214E-07 + 429 4.2800000000000E+00 1.7893592644801E-02 1.7893911195259E-02 1.3028699112900E-07 + 430 4.2900000000000E+00 1.7655716966346E-02 1.7656030408453E-02 1.2401974291508E-07 + 431 4.3000000000000E+00 1.7421085693613E-02 1.7421394106711E-02 1.1805495665163E-07 + 432 4.3100000000000E+00 1.7189654827483E-02 1.7189958289703E-02 1.1237798471560E-07 + 433 4.3200000000000E+00 1.6961380925816E-02 1.6961679514098E-02 1.0697489145780E-07 + 434 4.3300000000000E+00 1.6736221097902E-02 1.6736514888009E-02 1.0183241841034E-07 + 435 4.3400000000000E+00 1.6514132998911E-02 1.6514422065450E-02 9.6937951342357E-08 + 436 4.3500000000000E+00 1.6295074824361E-02 1.6295359240798E-02 9.2279488750742E-08 + 437 4.3600000000000E+00 1.6079005304590E-02 1.6079285143269E-02 8.7845612017753E-08 + 438 4.3700000000000E+00 1.5865883699241E-02 1.5866159031398E-02 8.3625457011854E-08 + 439 4.3800000000000E+00 1.5655669791763E-02 1.5655940687546E-02 7.9608687003378E-08 + 440 4.3900000000000E+00 1.5448323883923E-02 1.5448590412407E-02 7.5785467027218E-08 + 441 4.4000000000000E+00 1.5243806790339E-02 1.5244069019540E-02 7.2146439393492E-08 + 442 4.4100000000000E+00 1.5042079833028E-02 1.5042337829921E-02 6.8682700431664E-08 + 443 4.4200000000000E+00 1.4843104835972E-02 1.4843358666508E-02 6.5385778426718E-08 + 444 4.4300000000000E+00 1.4646844119713E-02 1.4647093848831E-02 6.2247612525937E-08 + 445 4.4400000000000E+00 1.4453260495959E-02 1.4453506187603E-02 5.9260532774727E-08 + 446 4.4500000000000E+00 1.4262317262220E-02 1.4262558979355E-02 5.6417241088931E-08 + 447 4.4600000000000E+00 1.4073978196470E-02 1.4074216001093E-02 5.3710793124164E-08 + 448 4.4700000000000E+00 1.3888207551825E-02 1.3888441504986E-02 5.1134581117242E-08 + 449 4.4800000000000E+00 1.3704970051262E-02 1.3705200213073E-02 4.8682317473380E-08 + 450 4.4900000000000E+00 1.3524230882353E-02 1.3524457312002E-02 4.6348019198285E-08 + 451 4.5000000000000E+00 1.3345955692032E-02 1.3346178447801E-02 4.4125993119257E-08 + 452 4.5100000000000E+00 1.3170110581395E-02 1.3170329720671E-02 4.2010821752583E-08 + 453 4.5200000000000E+00 1.2996662100525E-02 1.2996877679813E-02 3.9997349931294E-08 + 454 4.5300000000000E+00 1.2825577243351E-02 1.2825789318289E-02 3.8080672057941E-08 + 455 4.5400000000000E+00 1.2656823442537E-02 1.2657032067909E-02 3.6256119953256E-08 + 456 4.5500000000000E+00 1.2490368564408E-02 1.2490573794154E-02 3.4519251359877E-08 + 457 4.5600000000000E+00 1.2326180903902E-02 1.2326382791135E-02 3.2865838945726E-08 + 458 4.5700000000000E+00 1.2164229179565E-02 1.2164427776581E-02 3.1291859862154E-08 + 459 4.5800000000000E+00 1.2004482528570E-02 1.2004677886863E-02 2.9793485848712E-08 + 460 4.5900000000000E+00 1.1846910501785E-02 1.1847102672055E-02 2.8367073753424E-08 + 461 4.6000000000000E+00 1.1691483058861E-02 1.1691672091029E-02 2.7009156564168E-08 + 462 4.6100000000000E+00 1.1538170563369E-02 1.1538356506588E-02 2.5716434872933E-08 + 463 4.6200000000000E+00 1.1386943777966E-02 1.1387126680635E-02 2.4485768721184E-08 + 464 4.6300000000000E+00 1.1237773859606E-02 1.1237953769375E-02 2.3314169887507E-08 + 465 4.6400000000000E+00 1.1090632354774E-02 1.1090809318564E-02 2.2198794524292E-08 + 466 4.6500000000000E+00 1.0945491194779E-02 1.0945665258787E-02 2.1136936143917E-08 + 467 4.6600000000000E+00 1.0802322691066E-02 1.0802493900777E-02 2.0126018985197E-08 + 468 4.6700000000000E+00 1.0661099530575E-02 1.0661267930776E-02 1.9163591660408E-08 + 469 4.6800000000000E+00 1.0521794771143E-02 1.0521960405929E-02 1.8247321124523E-08 + 470 4.6900000000000E+00 1.0384381836935E-02 1.0384544749724E-02 1.7374986965060E-08 + 471 4.7000000000000E+00 1.0248834513925E-02 1.0248994747465E-02 1.6544475922868E-08 + 472 4.7100000000000E+00 1.0115126945408E-02 1.0115284541788E-02 1.5753776709684E-08 + 473 4.7200000000000E+00 9.9832336275551E-03 9.9833886282167E-03 1.5000975082421E-08 + 474 4.7300000000000E+00 9.8531294050138E-03 9.8532818507595E-03 1.4284249127287E-08 + 475 4.7400000000000E+00 9.7247894665385E-03 9.7249393975420E-03 1.3601864801107E-08 + 476 4.7500000000000E+00 9.5981893406686E-03 9.5983367964843E-03 1.2952171682416E-08 + 477 4.7600000000000E+00 9.4733048914450E-03 9.4734499110177E-03 1.2333598912782E-08 + 478 4.7700000000000E+00 9.3501123141665E-03 9.3502549358403E-03 1.1744651360148E-08 + 479 4.7800000000000E+00 9.2285881311871E-03 9.2287283927150E-03 1.1183905953384E-08 + 480 4.7900000000000E+00 9.1087091877545E-03 9.1088471263071E-03 1.0650008189175E-08 + 481 4.8000000000000E+00 8.9904526478881E-03 8.9905883000627E-03 1.0141668830040E-08 + 482 4.8100000000000E+00 8.8737959902985E-03 8.8739293921280E-03 9.6576607420696E-09 + 483 4.8200000000000E+00 8.7587170043479E-03 8.7588481913089E-03 9.1968158884170E-09 + 484 4.8300000000000E+00 8.6451937860494E-03 8.6453227930714E-03 8.7580224869678E-09 + 485 4.8400000000000E+00 8.5332047341093E-03 8.5333315955826E-03 8.3402222821827E-09 + 486 4.8500000000000E+00 8.4227285460084E-03 8.4228532957924E-03 7.9424079571709E-09 + 487 4.8600000000000E+00 8.3137442141235E-03 8.3138668855551E-03 7.5636206865945E-09 + 488 4.8700000000000E+00 8.2062310218907E-03 8.2063516477920E-03 7.2029477828437E-09 + 489 4.8800000000000E+00 8.1001685400079E-03 8.1002871526943E-03 6.8595204693905E-09 + 490 4.8900000000000E+00 7.9955366226778E-03 7.9956532539656E-03 6.5325117711170E-09 + 491 4.9000000000000E+00 7.8923154038909E-03 7.8924300851051E-03 6.2211344860346E-09 + 492 4.9100000000000E+00 7.7904852937490E-03 7.7905980557306E-03 5.9246392680726E-09 + 493 4.9200000000000E+00 7.6900269748276E-03 7.6901378479412E-03 5.6423128080337E-09 + 494 4.9300000000000E+00 7.5909213985785E-03 7.5910304127197E-03 5.3734760861991E-09 + 495 4.9400000000000E+00 7.4931497817727E-03 7.4932569663749E-03 5.1174827210075E-09 + 496 4.9500000000000E+00 7.3966936029807E-03 7.3967989870226E-03 4.8737174007053E-09 + 497 4.9600000000000E+00 7.3015345990940E-03 7.3016382111064E-03 4.6415943777578E-09 + 498 4.9700000000000E+00 7.2076547618846E-03 7.2077566299571E-03 4.4205560462899E-09 + 499 4.9800000000000E+00 7.1150363346029E-03 7.1151364863910E-03 4.2100715899752E-09 + 500 4.9900000000000E+00 7.0236618086157E-03 7.0237602713471E-03 4.0096356846050E-09 + 501 5.0000000000000E+00 6.9335139200808E-03 6.9336107205624E-03 3.8187672723682E-09 + 502 5.0100000000000E+00 6.8445756466609E-03 6.8446708112848E-03 3.6370083962886E-09 + 503 5.0200000000000E+00 6.7568302042755E-03 6.7569237590257E-03 3.4639230819851E-09 + 504 5.0300000000000E+00 6.6702610438898E-03 6.6703530143482E-03 3.2990962813462E-09 + 505 5.0400000000000E+00 6.5848518483417E-03 6.5849422596944E-03 3.1421328679150E-09 + 506 5.0500000000000E+00 6.5005865292058E-03 6.5006754062491E-03 2.9926566729146E-09 + 507 5.0600000000000E+00 6.4174492236945E-03 6.4175365908411E-03 2.8503095747153E-09 + 508 5.0700000000000E+00 6.3354242915959E-03 6.3355101728804E-03 2.7147506330886E-09 + 509 5.0800000000000E+00 6.2544963122477E-03 6.2545807313329E-03 2.5856552580510E-09 + 510 5.0900000000000E+00 6.1746500815486E-03 6.1747330617307E-03 2.4627144248262E-09 + 511 5.1000000000000E+00 6.0958706090039E-03 6.0959521732185E-03 2.3456339279195E-09 + 512 5.1100000000000E+00 6.0181431148083E-03 6.0182232856357E-03 2.2341336643295E-09 + 513 5.1200000000000E+00 5.9414530269637E-03 5.9415318266345E-03 2.1279469565471E-09 + 514 5.1300000000000E+00 5.8657859784314E-03 5.8658634288316E-03 2.0268199100107E-09 + 515 5.1400000000000E+00 5.7911278043203E-03 5.7912039269971E-03 1.9305107948163E-09 + 516 5.1500000000000E+00 5.7174645391092E-03 5.7175393552758E-03 1.8387894617352E-09 + 517 5.1600000000000E+00 5.6447824139033E-03 5.6448559444439E-03 1.7514367888587E-09 + 518 5.1700000000000E+00 5.5730678537248E-03 5.5731401192001E-03 1.6682441481565E-09 + 519 5.1800000000000E+00 5.5023074748374E-03 5.5023784954892E-03 1.5890129015959E-09 + 520 5.1900000000000E+00 5.4324880821039E-03 5.4325578778602E-03 1.5135539247193E-09 + 521 5.2000000000000E+00 5.3635966663775E-03 5.3636652568573E-03 1.4416871462704E-09 + 522 5.2100000000000E+00 5.2956204019255E-03 5.2956878064433E-03 1.3732411135135E-09 + 523 5.2200000000000E+00 5.2285466438854E-03 5.2286128814561E-03 1.3080525817365E-09 + 524 5.2300000000000E+00 5.1623629257539E-03 5.1624280150975E-03 1.2459661172082E-09 + 525 5.2400000000000E+00 5.0970569569074E-03 5.0971209164533E-03 1.1868337222327E-09 + 526 5.2500000000000E+00 5.0326166201542E-03 5.0326794680458E-03 1.1305144808689E-09 + 527 5.2600000000000E+00 4.9690299693182E-03 4.9690917234170E-03 1.0768742171456E-09 + 528 5.2700000000000E+00 4.9062852268533E-03 4.9063459047439E-03 1.0257851712887E-09 + 529 5.2800000000000E+00 4.8443707814895E-03 4.8444304004829E-03 9.7712569389667E-10 + 530 5.2900000000000E+00 4.7832751859079E-03 4.7833337630466E-03 9.3077995186646E-10 + 531 5.3000000000000E+00 4.7229871544475E-03 4.7230447065090E-03 8.8663764871702E-10 + 532 5.3100000000000E+00 4.6634955608404E-03 4.6635521043416E-03 8.4459376048630E-10 + 533 5.3200000000000E+00 4.6047894359780E-03 4.6048449871791E-03 8.0454828283977E-10 + 534 5.3300000000000E+00 4.5468579657048E-03 4.5469125406132E-03 7.6640598940972E-10 + 535 5.3400000000000E+00 4.4896904886428E-03 4.4897441030171E-03 7.3007620362263E-10 + 536 5.3500000000000E+00 4.4332764940432E-03 4.4333291633968E-03 6.9547258133608E-10 + 537 5.3600000000000E+00 4.3776056196671E-03 4.3776573592722E-03 6.6251290197057E-10 + 538 5.3700000000000E+00 4.3226676496943E-03 4.3227184745855E-03 6.3111887129222E-10 + 539 5.3800000000000E+00 4.2684525126594E-03 4.2685024376374E-03 6.0121593467332E-10 + 540 5.3900000000000E+00 4.2149502794157E-03 4.2149993190508E-03 5.7273309650870E-10 + 541 5.4000000000000E+00 4.1621511611262E-03 4.1621993297618E-03 5.4560274979932E-10 + 542 5.4100000000000E+00 4.1100455072810E-03 4.1100928190373E-03 5.1976051554434E-10 + 543 5.4200000000000E+00 4.0586238037420E-03 4.0586702725193E-03 4.9514508674843E-10 + 544 5.4300000000000E+00 4.0078766708134E-03 4.0079223102952E-03 4.7169808140747E-10 + 545 5.4400000000000E+00 3.9577948613377E-03 3.9578396849946E-03 4.4936390359209E-10 + 546 5.4500000000000E+00 3.9083692588186E-03 3.9084132799111E-03 4.2808960952056E-10 + 547 5.4600000000000E+00 3.8595908755678E-03 3.8596341071498E-03 4.0782478032772E-10 + 548 5.4700000000000E+00 3.8114508508783E-03 3.8114933058001E-03 3.8852140189581E-10 + 549 5.4800000000000E+00 3.7639404492211E-03 3.7639821401326E-03 3.7013374997475E-10 + 550 5.4900000000000E+00 3.7170510584677E-03 3.7170919978214E-03 3.5261828003564E-10 + 551 5.5000000000000E+00 3.6707741881358E-03 3.6708143881900E-03 3.3593352325109E-10 + 552 5.5100000000000E+00 3.6251014676595E-03 3.6251409404810E-03 3.2003998802131E-10 + 553 5.5200000000000E+00 3.5800246446831E-03 3.5800634021505E-03 3.0490006457342E-10 + 554 5.5300000000000E+00 3.5355355833778E-03 3.5355736371842E-03 2.9047793502766E-10 + 555 5.5400000000000E+00 3.4916262627824E-03 3.4916636244382E-03 2.7673948870456E-10 + 556 5.5500000000000E+00 3.4482887751661E-03 3.4483254560017E-03 2.6365223975717E-10 + 557 5.5600000000000E+00 3.4055153244135E-03 3.4055513355824E-03 2.5118524951819E-10 + 558 5.5700000000000E+00 3.3632982244332E-03 3.3633335769146E-03 2.3930905310721E-10 + 559 5.5800000000000E+00 3.3216298975873E-03 3.3216646021886E-03 2.2799558890822E-10 + 560 5.5900000000000E+00 3.2805028731426E-03 3.2805369405022E-03 2.1721813124013E-10 + 561 5.6000000000000E+00 3.2399097857441E-03 3.2399432263338E-03 2.0695122674642E-10 + 562 5.6100000000000E+00 3.1998433739090E-03 3.1998761980368E-03 1.9717063407801E-10 + 563 5.6200000000000E+00 3.1602964785415E-03 3.1603286963542E-03 1.8785326548442E-10 + 564 5.6300000000000E+00 3.1212620414692E-03 3.1212936629545E-03 1.7897713174891E-10 + 565 5.6400000000000E+00 3.0827331039990E-03 3.0827641389881E-03 1.7052129041056E-10 + 566 5.6500000000000E+00 3.0447028054936E-03 3.0447332636637E-03 1.6246579526681E-10 + 567 5.6600000000000E+00 3.0071643819674E-03 3.0071942728442E-03 1.5479164883686E-10 + 568 5.6700000000000E+00 2.9701111647034E-03 2.9701404976629E-03 1.4748075740872E-10 + 569 5.6800000000000E+00 2.9335365788875E-03 2.9335653631589E-03 1.4051588791498E-10 + 570 5.6900000000000E+00 2.8974341422637E-03 2.8974623869312E-03 1.3388062664581E-10 + 571 5.7000000000000E+00 2.8617974638073E-03 2.8618251778127E-03 1.2755934022296E-10 + 572 5.7100000000000E+00 2.8266202424172E-03 2.8266474345618E-03 1.2153713881407E-10 + 573 5.7200000000000E+00 2.7918962656263E-03 2.7919229445732E-03 1.1579984023548E-10 + 574 5.7300000000000E+00 2.7576194083303E-03 2.7576455826064E-03 1.1033393625068E-10 + 575 5.7400000000000E+00 2.7237836315344E-03 2.7238093095326E-03 1.0512656078912E-10 + 576 5.7500000000000E+00 2.6903829811177E-03 2.6904081710991E-03 1.0016545914080E-10 + 577 5.7600000000000E+00 2.6574115866154E-03 2.6574362967109E-03 9.5438958740964E-11 + 578 5.7700000000000E+00 2.6248636600173E-03 2.6248878982301E-03 9.0935941532172E-11 + 579 5.7800000000000E+00 2.5927334945851E-03 2.5927572687923E-03 8.6645817745647E-11 + 580 5.7900000000000E+00 2.5610154636845E-03 2.5610387816391E-03 8.2558500465857E-11 + 581 5.8000000000000E+00 2.5297040196351E-03 2.5297268889683E-03 7.8664381683060E-11 + 582 5.8100000000000E+00 2.4987936925770E-03 2.4988161207993E-03 7.4954309800923E-11 + 583 5.8200000000000E+00 2.4682790893520E-03 2.4683010838557E-03 7.1419567665503E-11 + 584 5.8300000000000E+00 2.4381548924024E-03 2.4381764604634E-03 6.8051851865615E-11 + 585 5.8400000000000E+00 2.4084158586847E-03 2.4084370074637E-03 6.4843253132151E-11 + 586 5.8500000000000E+00 2.3790568185987E-03 2.3790775551438E-03 6.1786237683452E-11 + 587 5.8600000000000E+00 2.3500726749326E-03 2.3500930061804E-03 5.8873629174466E-11 + 588 5.8700000000000E+00 2.3214584018222E-03 2.3214783345997E-03 5.6098591682435E-11 + 589 5.8800000000000E+00 2.2932090437262E-03 2.2932285847525E-03 5.3454613760515E-11 + 590 5.8900000000000E+00 2.2653197144149E-03 2.2653388703030E-03 5.0935492801091E-11 + 591 5.9000000000000E+00 2.2377855959746E-03 2.2378043732327E-03 4.8535320344618E-11 + 592 5.9100000000000E+00 2.2106019378254E-03 2.2106203428590E-03 4.6248468155153E-11 + 593 5.9200000000000E+00 2.1837640557537E-03 2.1837820948666E-03 4.4069574981227E-11 + 594 5.9300000000000E+00 2.1572673309583E-03 2.1572850103546E-03 4.1993533718173E-11 + 595 5.9400000000000E+00 2.1311072091099E-03 2.1311245348954E-03 4.0015479323932E-11 + 596 5.9500000000000E+00 2.1052791994252E-03 2.1052961776089E-03 3.8130777489284E-11 + 597 5.9600000000000E+00 2.0797788737534E-03 2.0797955102490E-03 3.6335013540777E-11 + 598 5.9700000000000E+00 2.0546018656759E-03 2.0546181663032E-03 3.4623981991853E-11 + 599 5.9800000000000E+00 2.0297438696194E-03 2.0297598401058E-03 3.2993676630505E-11 + 600 5.9900000000000E+00 2.0052006399817E-03 2.0052162859638E-03 3.1440281154550E-11 + +# +#ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) +#scalar-relativistic version 4.0.1 06/04/2019 +# +#While it is not required under the terms of the GNU GPL, it is +#suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) +#in any publication utilizing these pseudopotentials. +# +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Al 13.00 3 2 4 psp8 +# +# n l f + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 1.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 2 +# +# l, rc, ep, ncon, nbas, qcut + 0 1.92000 -0.28491 4 8 5.00000 + 1 1.94000 -0.09967 4 8 6.50000 + 2 1.94000 0.05000 4 8 7.20000 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.82255 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 2.80000 + 1 2 2.80000 + 2 2 1.50000 +# +# MODEL CORE CHARGE +# icmod, fcfact, rcfact + 3 5.00000 1.30000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -12.00 12.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.0000 0.0100 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + +# *********************************************************************************************** # +# Copyright (c) 2022 Material Physics & Mechanics Group, Georgia Tech # +# Distributed under GNU General Public License 3 (GPL) (https://www.gnu.org/licenses/) # +# Mostafa Faghih Shojaei, John E. Pask, Andrew J. Medford, and Phanish Suryanarayana. # +# "Soft and transferable pseudopotentials from multi-objective optimization." # +# Computer Physics Communications 283 (2023): 108594. (https://doi.org/10.1016/j.cpc.2022.108594) # +# Acknowledgment: U.S. Department of Energy (DOE), Office of Science (SC): DE-SC0019410 # +# *********************************************************************************************** # +# Ecut (1e-3 Ha/atom accuracy): 9 Ha # +# Ecut (1e-4 Ha/atom accuracy): 14 Ha # +# Mesh size (1e-3 Ha/atom accuracy, 12th order FD): 0.51 Bohr # +# Mesh size (1e-4 Ha/atom accuracy, 12th order FD): 0.41 Bohr # +# These are estimates. Actual spacing should always be determined by refining the mesh # +# (or equivalently increasing Ecut) until desired error is achieved. # +# *********************************************************************************************** # + + diff --git a/tests/outputs/Al_socket_volchange.sparc/single-points/sp_image07/SPARC.inpt b/tests/outputs/Al_socket_volchange.sparc/single-points/sp_image07/SPARC.inpt new file mode 100644 index 00000000..6f24005d --- /dev/null +++ b/tests/outputs/Al_socket_volchange.sparc/single-points/sp_image07/SPARC.inpt @@ -0,0 +1,20 @@ +# Input File Generated By SPARC ASE Calculator + +LATVEC: +7.50032299344677 0.00000000000000 0.00000000000000 +0.00000000000000 7.50032299344677 0.00000000000000 +0.00000000000000 0.00000000000000 7.50032299344677 +LATVEC_SCALE: 1.00000000000000 1.00000000000000 1.00000000000000 +BC: P P P +EXCHANGE_CORRELATION: GGA_PBE +FD_GRID: 15 15 15 +KPOINT_GRID: 1 1 1 +PRECOND_KERKER_THRESH: 0.00000000000000 +ELEC_TEMP_TYPE: Fermi-Dirac +ELEC_TEMP: 300.00000000000000 +MIXING_PARAMETER: 1.00000000000000 +TOL_SCF: 0.00100000000000 +RELAX_FLAG: 0 +CALC_STRESS: 1 +PRINT_ATOMS: 1 +PRINT_FORCES: 1 diff --git a/tests/outputs/Al_socket_volchange.sparc/single-points/sp_image07/SPARC.ion b/tests/outputs/Al_socket_volchange.sparc/single-points/sp_image07/SPARC.ion new file mode 100644 index 00000000..428e59d6 --- /dev/null +++ b/tests/outputs/Al_socket_volchange.sparc/single-points/sp_image07/SPARC.ion @@ -0,0 +1,15 @@ +# Ion File Generated by SPARC ASE Calculator +# +# ASE-SORT: +# 0 1 2 3 +# END ASE-SORT + +ATOM_TYPE: Al +N_TYPE_ATOM: 4 +PSEUDO_POT: 13_Al_3_1.9_1.9_pbe_n_v1.0.psp8 +COORD: +0.31307379770930 -0.08628841416725 0.00607806983425 +0.07546922833488 3.60405834779348 3.75054402669773 +3.74999660335244 -0.32496293980352 3.93862479892939 +3.86136971466121 3.63433632847127 -0.03176956464030 + diff --git a/tests/outputs/Al_socket_volchange.sparc/single-points/sp_image07/SPARC.out b/tests/outputs/Al_socket_volchange.sparc/single-points/sp_image07/SPARC.out new file mode 100644 index 00000000..0517a22b --- /dev/null +++ b/tests/outputs/Al_socket_volchange.sparc/single-points/sp_image07/SPARC.out @@ -0,0 +1,135 @@ +*************************************************************************** +* SPARC (version Oct 31, 2023) * +* Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * +* Distributed under GNU General Public License 3 (GPL) * +* Start time: Thu Jan 18 08:03:31 2024 * +*************************************************************************** + Input parameters +*************************************************************************** +LATVEC_SCALE: 1 1 1 +LATVEC: +7.500322993446770 0.000000000000000 0.000000000000000 +0.000000000000000 7.500322993446770 0.000000000000000 +0.000000000000000 0.000000000000000 7.500322993446770 +FD_GRID: 15 15 15 +FD_ORDER: 12 +BC: P P P +KPOINT_GRID: 1 1 1 +KPOINT_SHIFT: 0 0 0 +SPIN_TYP: 0 +ELEC_TEMP_TYPE: Fermi-Dirac +SMEARING: 0.000950043469 +EXCHANGE_CORRELATION: GGA_PBE +NSTATES: 12 +CHEB_DEGREE: 17 +CHEFSI_BOUND_FLAG: 0 +CALC_STRESS: 1 +MAXIT_SCF: 100 +MINIT_SCF: 2 +MAXIT_POISSON: 3000 +TOL_SCF: 1.00E-03 +POISSON_SOLVER: AAR +TOL_POISSON: 1.00E-05 +TOL_LANCZOS: 1.00E-02 +TOL_PSEUDOCHARGE: 1.00E-06 +MIXING_VARIABLE: density +MIXING_PRECOND: kerker +TOL_PRECOND: 2.50E-04 +PRECOND_KERKER_KTF: 1 +PRECOND_KERKER_THRESH: 0 +MIXING_PARAMETER: 1 +MIXING_HISTORY: 7 +PULAY_FREQUENCY: 1 +PULAY_RESTART: 0 +REFERENCE_CUTOFF: 0.5 +RHO_TRIGGER: 4 +NUM_CHEFSI: 1 +FIX_RAND: 0 +VERBOSITY: 1 +PRINT_FORCES: 1 +PRINT_ATOMS: 1 +PRINT_EIGEN: 0 +PRINT_DENSITY: 0 +PRINT_ENERGY_DENSITY: 0 +OUTPUT_FILE: SPARC +*************************************************************************** + Cell +*************************************************************************** +Lattice vectors (Bohr): +7.500322993446770 0.000000000000000 0.000000000000000 +0.000000000000000 7.500322993446770 0.000000000000000 +0.000000000000000 0.000000000000000 7.500322993446770 +Volume: 4.2192950749E+02 (Bohr^3) +Density: 2.5579190856E-01 (amu/Bohr^3), 2.8663716578E+00 (g/cc) +*************************************************************************** + Parallelization +*************************************************************************** +NP_SPIN_PARAL: 1 +NP_KPOINT_PARAL: 1 +NP_BAND_PARAL: 2 +NP_DOMAIN_PARAL: 1 1 1 +NP_DOMAIN_PHI_PARAL: 1 1 2 +EIG_SERIAL_MAXNS: 1500 +*************************************************************************** + Initialization +*************************************************************************** +Number of processors : 2 +Mesh spacing : 0.500022 (Bohr) +Number of symmetry adapted k-points: 1 +Output printed to : SPARC.out +Total number of atom types : 1 +Total number of atoms : 4 +Total number of electrons : 12 +Atom type 1 (valence electrons) : Al 3 +Pseudopotential : 13_Al_3_1.9_1.9_pbe_n_v1.0.psp8 +Atomic mass : 26.9815385 +Pseudocharge radii of atom type 1 : 7.00 7.00 7.00 (x, y, z dir) +Number of atoms of type 1 : 4 +Estimated total memory usage : 3.01 MB +Estimated memory per processor : 1.50 MB +=================================================================== + Self Consistent Field (SCF#1) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.2589546464E+00 1.534E-01 0.021 +2 -2.2613160760E+00 2.225E-01 0.007 +3 -2.2589296866E+00 1.092E-01 0.006 +4 -2.2591118493E+00 1.361E-01 0.007 +5 -2.2585842943E+00 3.933E-02 0.007 +6 -2.2585935338E+00 4.178E-02 0.007 +7 -2.2585565337E+00 6.457E-03 0.006 +8 -2.2585549708E+00 2.330E-03 0.006 +9 -2.2585534855E+00 1.194E-03 0.007 +10 -2.2585534200E+00 9.318E-05 0.006 +Total number of SCF: 10 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.2585534200E+00 (Ha/atom) +Total free energy : -9.0342136800E+00 (Ha) +Band structure energy : 6.9111882079E-01 (Ha) +Exchange correlation energy : -4.4225565619E+00 (Ha) +Self and correction energy : -1.2498741184E+01 (Ha) +-Entropy*kb*T : -3.6225459013E-03 (Ha) +Fermi level : 1.4538542335E-01 (Ha) +RMS force : 8.6734911007E-03 (Ha/Bohr) +Maximum force : 1.3850770533E-02 (Ha/Bohr) +Time for force calculation : 0.014 (sec) +Pressure : 1.6502085135E+01 (GPa) +Maximum stress : 1.7027746650E+01 (GPa) +Time for stress calculation : 0.026 (sec) +*************************************************************************** + Timing info +*************************************************************************** +Total walltime : 0.209 sec +___________________________________________________________________________ + +*************************************************************************** +* Material Physics & Mechanics Group, Georgia Tech * +* PI: Phanish Suryanarayana * +* List of contributors: See the documentation * +* Citation: See README.md or the documentation for details * +* Acknowledgements: U.S. DOE SC (DE-SC0019410), U.S. DOE NNSA (ASC) * +* {Preliminary developments: U.S. NSF (1333500,1663244,1553212)} * +*************************************************************************** + diff --git a/tests/outputs/Al_socket_volchange.sparc/single-points/sp_image07/SPARC.static b/tests/outputs/Al_socket_volchange.sparc/single-points/sp_image07/SPARC.static new file mode 100644 index 00000000..142ea364 --- /dev/null +++ b/tests/outputs/Al_socket_volchange.sparc/single-points/sp_image07/SPARC.static @@ -0,0 +1,18 @@ +*************************************************************************** + Atom positions +*************************************************************************** +Fractional coordinates of Al: + 0.0417413754 0.9884953736 0.0008103744 + 0.0100621304 0.4805204190 0.5000510018 + 0.4999780152 0.9566734739 0.5251273582 + 0.5148271238 0.4845573093 0.9957642405 +Total free energy (Ha): -9.034213680048802E+00 +Atomic forces (Ha/Bohr): + -1.0180268410E-02 -1.3545411899E-03 3.7172707548E-03 + -8.8847081615E-04 -2.3416680362E-03 -4.5091589004E-04 + 7.7536505809E-03 7.7803685287E-03 -8.4374529685E-03 + 3.3150886455E-03 -4.0841593026E-03 5.1710981038E-03 +Stress (GPa): + -1.7027746650E+01 -2.2828391408E-01 5.4052045902E-01 + -2.2828391408E-01 -1.5863178018E+01 5.1374020884E-01 + 5.4052045902E-01 5.1374020884E-01 -1.6615330738E+01 diff --git a/tests/outputs/Al_socket_volchange.sparc/single-points/sp_image07/sparc.log b/tests/outputs/Al_socket_volchange.sparc/single-points/sp_image07/sparc.log new file mode 100644 index 00000000..ad965d93 --- /dev/null +++ b/tests/outputs/Al_socket_volchange.sparc/single-points/sp_image07/sparc.log @@ -0,0 +1,1341 @@ + +******************************************************************************** +SPARC program started by SPARC-X-API at 2024-01-18T08:03:31.847888 +command: mpirun -n 2 --oversubscribe ../../../../lib/sparc -name SPARC + + +Creating SPARC_INPUT_MPI datatype took 0.013 ms +Initializing ... +Checking input arguments parsed by command line. + +Checking inputs parsed by commandline took 0.059 ms + +Set default values took 0.001 ms +Reading input file SPARC.inpt + +Reading input file took 3.310 ms +Reading ion file SPARC.ion +Number of atom types : 1. +Total number of atoms: 4. + +Time for finding element is 0.001 ms +Element type for atom_type Al is Al +Default atomic mass for Al is 26.981538 +pseudo_dir # 1 = 13_Al_3_1.9_1.9_pbe_n_v1.0.psp8 + +Reading ion file took 2.611 ms +Reading pseudopotential (PSP) file. +Reading pseudopotential: 13_Al_3_1.9_1.9_pbe_n_v1.0.psp8 +Input element type: Al +pspcod = 8, pspxc = 11 + +fchrg = 5.00000000 > 0.0 (icmod != 0) +This pseudopotential contains non-linear core correction. + +fchrg = 5.000000, READING MODEL CORE CHARGE! + +l = 0, r_core read 1.92652, change to rmax where |UdV| < 1E-8, 1.94000. +l = 1, r_core read 1.94971, change to rmax where |UdV| < 1E-8, 1.96000. +l = 2, r_core read 1.94971, change to rmax where |UdV| < 1E-8, 1.96000. + +Reading pseudopotential file took 6.367 ms + +Freeing SPARC_INPUT_MPI datatype took 0.001 ms +Broadcasting Atom info. using MPI_Pack & MPI_Unpack in SPARC took 0.039 ms +XC GGA_PBE decomposition: +ixc: 2 3 0 0, with option 1 1 +isgradient 1, usefock: 0 +spin_typ: 0, SOC_flag: 0, Nspin: 1, Nspinor: 1, Nspinor_eig 1, occfac 2.00 +Nspdentd: 1, Nspdend: 1, Nspden: 1, Nmag: 0 + +Checking existence of (0) out file(s) took 0.762 ms + + +CELL_TYP: 0 + + +Range: + 7.500323 7.500323 7.500323 + +COORD AFTER MAPPING: + 0.313074 7.414035 0.006078 + 0.075469 3.604058 3.750544 + 3.749997 7.175360 3.938625 + 3.861370 3.634336 7.468553 + +Max eigenvalue of -0.5*Lap is 41.5431888944554, time taken: 0.028 ms +h_eff = 0.50, npl = 17 +[k1_red,k2_red,k3_red] = 0.0000 0.0000 0.0000 +After symmetry reduction, Nkpts_sym = 1 +k1[ 0]: 0.0000, k2[ 0]: 0.0000, k3[ 0]: 0.0000, kptwt[ 0]: 1.000 + +rank = 0, Copying data from SPARC_Input into SPARC & set up subcomm took 1.346 ms +Set up communicators. + +--set up spincomm took 0.060 ms + +--set up kptcomm took 0.007 ms + + kpt_topo #0, kptcomm topology dims = {1, 1, 2}, nodes/proc = {15.00,15.00,7.50} + +--set up bandcomm took 0.006 ms +rank = 0, dmcomm dims = {1, 1, 1} +gridsizes = [15, 15, 15], Nstates = 12, dmcomm dims = [1, 1, 1] + +--set up dmcomm took 0.004 ms + +--set up blacscomm took 0.005 ms +rank = 0, size_blacscomm = 2, ScaLAPACK topology Dims = (2, 1) +nproc = 2, size_blacscomm = 2 = dims[0] * dims[1] = (2, 1) +rank = 0, my blacs rank = 0, BLCYC size (3375, 6), actual size (3375, 6) +rank = 0, mb = nb = 12, mbQ = nbQ = 64 +rank = 0, nr_Hp = 12, nc_Hp = 12 +======================================================================== +Poisson domain decomposition:np total = 2, {Nx, Ny, Nz} = {15, 15, 15} +nproc used = 2 = {1, 1, 2}, nodes/proc = {15.00, 15.00, 7.50} + + +--set up dmcomm_phi took 0.009 ms +======Set_D2D_Target: find receivers in each process (c_ndgrid) in send_comm took 0.000 ms +======Set_D2D_Target: Gather and Scatter receivers in send_comm took 0.003 ms + +----------------------------------------------- +Parallelization summary +Total number of processors: 2 +----------------------------------------------- +== Psi domain == +Total number of processors used for Psi domain: 2 +npspin : 1 +# of spin per spincomm : 1 +npkpt : 1 +# of k-points per kptcomm : 1 +npband : 2 +# of bands per bandcomm : 6 +npdomain: 1 +Embeded Cartesian topology dims: (1,1,1) +# of FD-grid points per processor: 3375 = (15,15,15) +----------------------------------------------- +== Phi domain == +Total number of processors used for Phi domain: 2 +Embeded Cartesian topology dims: (1,1,2) +# of FD-grid points per processor: 1800 = (15,15,8) +----------------------------------------------- + +Calculate_SplineDerivRadFun took 0.061 ms +Rbmax_x = 15.000215, Rbmax_y = 15.000215, Rbmax_z = 15.000215 +rlen_ex = 74088, nxp = 42, nyp = 42, nzp = 42 +time spent on qsort: 0.163 ms. +time spent on vectorized spline interp: 0.345 ms. +Z = 3,rb_x = 8.480108,rb_y = 8.480108,rb_z = 8.480108,error = 2.127E-09,Bint = -3.0000000021265 +Z = 3,rb_x = 5.220054,rb_y = 5.220054,rb_z = 5.220054,error = 4.332E-06,Bint = -3.0000043318379 +Z = 3,rb_x = 6.850081,rb_y = 6.850081,rb_z = 6.850081,error = 5.323E-07,Bint = -2.9999994677129 +Z = 3,rb_x = 6.035067,rb_y = 6.035067,rb_z = 6.035067,error = 3.473E-06,Bint = -3.0000034729030 +Z = 3,rb_x = 6.442574,rb_y = 6.442574,rb_z = 6.442574,error = 3.473E-06,Bint = -3.0000034729030 +dx = 0.500022, dy = 0.500022, dz = 0.500022, Ncube_x = 14, Ncube_y = 14, Ncube_z = 14 +ityp = 0, converged in 5 iters, err_cur = 5.32E-07, TOL = 1.00E-06, rb = {6.850081, 6.850081, 6.850081}, after proj to grid rb = {7.000301, 7.000301, 7.000301} +time for finding rb using bisection: 0.290 ms. + +Calculating rb for all atom types took 0.834 ms +---------------------- +Estimated memory usage +Total: 3.01 MB +orbitals : 2.01 MB +global sized vectors : 738.28 kB +subspace matrices : 3.38 kB +others : 279.83 kB +---------------------------------------------- +Estimated memory usage per processor: 1.50 MB +SocketSCFCOUNT is 0 +Start ground-state calculation. + +Computing nearest neighbor distance (5.001 Bohr) takes 0.000 ms + +WARNING: REFERENCE_CUFOFF (0.500000 Bohr) < MESH_SPACING (dx 0.500022 Bohr, dy 0.500022 Bohr, dz 0.500022 Bohr) in SCF#1 +Calculating electron density ... +Finding atoms that influence the local process domain ... + +Finding influencing atoms took 0.003 ms +Calculating pseudocharge density ... +the global sum of int_b = -12.0000008390555, sum_int_rho = 11.6711949996788 +PosCharge = 12.000000839055, NegCharge = -11.671194999679, scal_fac = 1.028172422737 +After scaling, int_rho = 12.0000008390555, PosCharge + NegCharge - NetCharge = -1.776e-15 +--Calculate Vref took 0.373 ms +--Calculate rho_guess took 1.972 ms + + integral of b = -12.0000008390555, + int{b} + Nelectron + NetCharge = -8.391e-07, + Esc = -12.4987411837030, + MPI_Allreduce took 0.011 ms + +Calculating b & b_ref took 4.836 ms +Finding atoms that has nonlocal influence on the local process domain ... +rank = 0, time for nonlocal influencing atoms: 0.018 ms + +Finding nonlocal influencing atoms in psi-domain took 0.030 ms +Calculate nonlocal projectors ... +rank = 0, Time for spherical harmonics: 0.021 ms + +Calculating nonlocal projectors in psi-domain took 0.058 ms +Finding atoms that has nonlocal influence on the local process domain ... +rank = 0, time for nonlocal influencing atoms: 0.008 ms + +Finding nonlocal influencing atoms in kptcomm_topo took 0.023 ms +Calculate nonlocal projectors ... +rank = 0, Time for spherical harmonics: 0.011 ms + +Calculating nonlocal projectors in kptcomm_topo took 0.035 ms +Initializing Kohn-Sham orbitals ... +Finished setting random orbitals. Time taken: 0.182 ms +Initializing electron density ... +Start SCF calculation ... +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000083905550, int_rho = 12.00000083905550, int_b + int_rho = 1.776e-15, checking this took 0.005 ms +2-norm of RHS = 36.8086062007959, which took 0.003 ms + +iter_count = 60, r_2norm = 2.782e-04, tol*||rhs|| = 3.681e-04 + +Anderson update took 0.635 ms, out of which F'*F took 0.186 ms; b-Ax took 1.226 ms, out of which Lap took 1.194 ms +Solving Poisson took 2.257 ms +rank = 0, XC calculation took 0.212 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.012 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.009 ms +rank = 0, Veff calculation and Bcast (non-blocking) took 0.051 ms +------------- +SCF iter 1 +------------- + +Time for setting up initial guess for Lanczos: 0.020 ms + +Start Lanczos algorithm ... +Wait for veff to be bcasted took 0.000 ms +rank = 0, One H*x took 0.037 ms + Lanczos iter 13, eigmin = -0.218566193, eigmax = 41.237629499, err_eigmin = 1.703e-04, err_eigmax = 8.845e-03, taking 0.665 ms. +rank = 0, Lanczos took 0.690 ms, eigmin = -0.218566192897, eigmax = 41.650005793931 + + Chebfilt 1, in Chebyshev filtering, lambda_cutoff = 20.665720, lowerbound = -0.318566, upperbound = 41.650006 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 3.139 ms +rank = 0, Distribute orbital to block cyclic format took 0.126 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.132 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.271 ms +rank = 0, finding HY took 0.166 ms +rank = 0, distributing HY into block cyclic form took 0.064 ms +rank = 0, finding Y'*HY took 0.024 ms +Rank 0, Project_Hamiltonian used 0.531 ms +Total time for projection: 0.534 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.234 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.064 ms +rank = 0, Solve_Generalized_EigenProblem used 0.328 ms + first calculated eigval = 0.527735464567881 + last calculated eigval = 1.616022951517451 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = 0.52773546456788 +lambda[ 2] = 0.77810528736816 +lambda[ 3] = 0.83252920738395 +lambda[ 4] = 0.86407536471675 +lambda[ 5] = 1.00120484397110 +lambda[ 6] = 1.04672223909259 +lambda[ 7] = 1.13899048897244 +lambda[ 8] = 1.25252885225519 +lambda[ 9] = 1.36598438785185 +lambda[ 10] = 1.47073995654628 +lambda[ 11] = 1.52722752316396 +lambda[ 12] = 1.61602295151745 +==subpsace eigenproblem: bcast eigvals took 0.001 ms +Total time for solving subspace eigenvalue problem: 0.331 ms +rank = 0, subspace rotation using ScaLAPACK took 0.023 ms +rank = 0, Distributing orbital back into band + domain format took 0.037 ms +rank = 0, Subspace_Rotation used 0.072 ms + +Total time for subspace rotation: 0.073 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.042 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 1.125039921710 calculate fermi energy took 0.050 ms + + Chebfilt 2, in Chebyshev filtering, lambda_cutoff = 1.716023, lowerbound = -0.318566, upperbound = 41.650006 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 3.029 ms +rank = 0, Distribute orbital to block cyclic format took 0.030 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.025 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.063 ms +rank = 0, finding HY took 0.153 ms +rank = 0, distributing HY into block cyclic form took 0.028 ms +rank = 0, finding Y'*HY took 0.027 ms +Rank 0, Project_Hamiltonian used 0.341 ms +Total time for projection: 0.342 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.023 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.040 ms +rank = 0, Solve_Generalized_EigenProblem used 0.156 ms + first calculated eigval = -0.156516687613722 + last calculated eigval = 0.617903547364804 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.15651668761372 +lambda[ 2] = 0.10428926912093 +lambda[ 3] = 0.11449193185372 +lambda[ 4] = 0.16293139571766 +lambda[ 5] = 0.22817993130145 +lambda[ 6] = 0.28481749621140 +lambda[ 7] = 0.34204043020192 +lambda[ 8] = 0.42103255560498 +lambda[ 9] = 0.45194408301335 +lambda[ 10] = 0.47496448476969 +lambda[ 11] = 0.50358923249022 +lambda[ 12] = 0.61790354736480 +==subpsace eigenproblem: bcast eigvals took 0.001 ms +Total time for solving subspace eigenvalue problem: 0.161 ms +rank = 0, subspace rotation using ScaLAPACK took 0.042 ms +rank = 0, Distributing orbital back into band + domain format took 0.136 ms +rank = 0, Subspace_Rotation used 0.186 ms + +Total time for subspace rotation: 0.187 ms +collect_all_lambda took: 0.000 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.328089862939 calculate fermi energy took 0.005 ms + + Chebfilt 3, in Chebyshev filtering, lambda_cutoff = 0.717904, lowerbound = -0.318566, upperbound = 41.650006 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 3.080 ms +rank = 0, Distribute orbital to block cyclic format took 0.032 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.024 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.059 ms +rank = 0, finding HY took 0.172 ms +rank = 0, distributing HY into block cyclic form took 0.086 ms +rank = 0, finding Y'*HY took 0.024 ms +Rank 0, Project_Hamiltonian used 0.349 ms +Total time for projection: 0.350 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.020 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.038 ms +rank = 0, Solve_Generalized_EigenProblem used 0.060 ms + first calculated eigval = -0.218024244133342 + last calculated eigval = 0.432030950381279 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.21802424413334 +lambda[ 2] = 0.09128122609228 +lambda[ 3] = 0.09435205131022 +lambda[ 4] = 0.11311188357072 +lambda[ 5] = 0.14657838620308 +lambda[ 6] = 0.15007078509293 +lambda[ 7] = 0.17253511368953 +lambda[ 8] = 0.39684279534756 +lambda[ 9] = 0.42274743691617 +lambda[ 10] = 0.42564713770966 +lambda[ 11] = 0.42856645763370 +lambda[ 12] = 0.43203095038128 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.062 ms +rank = 0, subspace rotation using ScaLAPACK took 0.021 ms +rank = 0, Distributing orbital back into band + domain format took 0.029 ms +rank = 0, Subspace_Rotation used 0.090 ms + +Total time for subspace rotation: 0.131 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.003 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.161341655316 calculate fermi energy took 0.006 ms + + Chebfilt 4, in Chebyshev filtering, lambda_cutoff = 0.532031, lowerbound = -0.318566, upperbound = 41.650006 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 4.663 ms +rank = 0, Distribute orbital to block cyclic format took 0.076 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.029 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.113 ms +rank = 0, finding HY took 0.439 ms +rank = 0, distributing HY into block cyclic form took 0.186 ms +rank = 0, finding Y'*HY took 0.077 ms +Rank 0, Project_Hamiltonian used 0.984 ms +Total time for projection: 0.986 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.033 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.056 ms +rank = 0, Solve_Generalized_EigenProblem used 0.105 ms + first calculated eigval = -0.219091535050018 + last calculated eigval = 0.425957481596702 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.21909153505002 +lambda[ 2] = 0.09102279304504 +lambda[ 3] = 0.09197081853866 +lambda[ 4] = 0.09464855275636 +lambda[ 5] = 0.14439637237037 +lambda[ 6] = 0.14632643712997 +lambda[ 7] = 0.14716063870628 +lambda[ 8] = 0.39545602850428 +lambda[ 9] = 0.40494448366241 +lambda[ 10] = 0.41718829448686 +lambda[ 11] = 0.42341791537950 +lambda[ 12] = 0.42595748159670 +==subpsace eigenproblem: bcast eigvals took 0.001 ms +Total time for solving subspace eigenvalue problem: 0.107 ms +rank = 0, subspace rotation using ScaLAPACK took 0.022 ms +rank = 0, Distributing orbital back into band + domain format took 0.039 ms +rank = 0, Subspace_Rotation used 0.074 ms + +Total time for subspace rotation: 0.075 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.003 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.146879759346 calculate fermi energy took 0.006 ms +rank = 0, --- Calculate rho: sum over local bands took 0.005 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.012 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.005 ms +rank = 0, Calculating density and magnetization took 18.188 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.009 ms +rank = 0, Transfering density and magnetization took 0.014 ms +Etot = -9.035818585498 +Eband = 0.699522209985 +E1 = 2.755875527602 +E2 = -0.035038034109 +E3 = -4.439573419482 +Exc = -4.464077060200 +Esc = -12.498741183703 +Entropy = -0.003009532773 +dE = 0.000e+00, dEband = 1.749e-01 +rank = 0, Calculating/Estimating energy took 0.022 ms, Etot = -9.035818585, dEtot = 2.259e+00, dEband = 1.749e-01 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.8558801222650, which took 0.003 ms + +iter_count = 36, r_2norm = 3.293e-05, tol*||rhs|| = 2.140e-04 + +Anderson update took 0.283 ms, out of which F'*F took 0.194 ms; b-Ax took 0.809 ms, out of which Lap took 0.790 ms +rank = 0, Mixing (+ precond) took 1.397 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000083905550, int_rho = 12.00000083905550, int_b + int_rho = 1.776e-15, checking this took 0.002 ms +2-norm of RHS = 38.2627985617670, which took 0.003 ms + +iter_count = 42, r_2norm = 1.574e-04, tol*||rhs|| = 3.826e-04 + +Anderson update took 0.405 ms, out of which F'*F took 0.126 ms; b-Ax took 0.868 ms, out of which Lap took 0.848 ms +Solving Poisson took 1.491 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.006 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.007 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.024 ms + +This SCF took 21.370 ms, scf error = 1.534e-01 +------------- +SCF iter 2 +------------- + + Chebfilt 5, in Chebyshev filtering, lambda_cutoff = 0.525957, lowerbound = -0.219092, upperbound = 41.650006 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 3.102 ms +rank = 0, Distribute orbital to block cyclic format took 0.055 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.027 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.091 ms +rank = 0, finding HY took 0.154 ms +rank = 0, distributing HY into block cyclic form took 0.043 ms +rank = 0, finding Y'*HY took 0.023 ms +Rank 0, Project_Hamiltonian used 0.371 ms +Total time for projection: 0.376 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.028 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.052 ms +rank = 0, Solve_Generalized_EigenProblem used 0.097 ms + first calculated eigval = -0.218903828570958 + last calculated eigval = 0.424517206220321 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.21890382857096 +lambda[ 2] = 0.09137644575643 +lambda[ 3] = 0.09167740524372 +lambda[ 4] = 0.09371062590276 +lambda[ 5] = 0.14013969848945 +lambda[ 6] = 0.14447320754494 +lambda[ 7] = 0.15108746520382 +lambda[ 8] = 0.39508379588934 +lambda[ 9] = 0.40025867687819 +lambda[ 10] = 0.41224418182784 +lambda[ 11] = 0.42216926205511 +lambda[ 12] = 0.42451720622032 +==subpsace eigenproblem: bcast eigvals took 0.001 ms +Total time for solving subspace eigenvalue problem: 0.100 ms +rank = 0, subspace rotation using ScaLAPACK took 0.022 ms +rank = 0, Distributing orbital back into band + domain format took 0.052 ms +rank = 0, Subspace_Rotation used 0.129 ms + +Total time for subspace rotation: 0.130 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.147785585527 calculate fermi energy took 0.005 ms +rank = 0, --- Calculate rho: sum over local bands took 0.005 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.011 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.005 ms +rank = 0, Calculating density and magnetization took 3.764 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.006 ms +rank = 0, Transfering density and magnetization took 0.007 ms +Etot = -9.045264303947 +Eband = 0.685347084980 +E1 = 2.869525137864 +E2 = 0.088601687801 +E3 = -4.423054513653 +Exc = -4.435332517985 +Esc = -12.498741183703 +Entropy = -0.000515650956 +dE = 0.000e+00, dEband = 3.544e-03 +rank = 0, Calculating/Estimating energy took 0.026 ms, Etot = -9.045264304, dEtot = 2.361e-03, dEband = 3.544e-03 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.5684692963755, which took 0.003 ms + +iter_count = 36, r_2norm = 4.603e-05, tol*||rhs|| = 1.421e-04 + +Anderson update took 0.233 ms, out of which F'*F took 0.144 ms; b-Ax took 1.056 ms, out of which Lap took 1.035 ms +rank = 0, Mixing (+ precond) took 1.588 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000083905550, int_rho = 12.00000083905550, int_b + int_rho = 1.776e-15, checking this took 0.002 ms +2-norm of RHS = 38.3946855426936, which took 0.003 ms + +iter_count = 36, r_2norm = 3.295e-04, tol*||rhs|| = 3.839e-04 + +Anderson update took 0.201 ms, out of which F'*F took 0.161 ms; b-Ax took 0.763 ms, out of which Lap took 0.746 ms +Solving Poisson took 1.113 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.006 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.004 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.027 ms + +This SCF took 6.732 ms, scf error = 2.225e-01 +------------- +SCF iter 3 +------------- + + Chebfilt 6, in Chebyshev filtering, lambda_cutoff = 0.524517, lowerbound = -0.218904, upperbound = 41.650006 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 3.049 ms +rank = 0, Distribute orbital to block cyclic format took 0.053 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.027 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.093 ms +rank = 0, finding HY took 0.176 ms +rank = 0, distributing HY into block cyclic form took 0.104 ms +rank = 0, finding Y'*HY took 0.025 ms +Rank 0, Project_Hamiltonian used 0.420 ms +Total time for projection: 0.421 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.026 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.067 ms +rank = 0, Solve_Generalized_EigenProblem used 0.107 ms + first calculated eigval = -0.219077104146569 + last calculated eigval = 0.424437816396747 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.21907710414657 +lambda[ 2] = 0.09124608717569 +lambda[ 3] = 0.09125739999706 +lambda[ 4] = 0.09360879068985 +lambda[ 5] = 0.14338991271265 +lambda[ 6] = 0.14502058532812 +lambda[ 7] = 0.14655628990374 +lambda[ 8] = 0.39469699155492 +lambda[ 9] = 0.39840057232049 +lambda[ 10] = 0.40949164550026 +lambda[ 11] = 0.42149845476735 +lambda[ 12] = 0.42443781639675 +==subpsace eigenproblem: bcast eigvals took 0.001 ms +Total time for solving subspace eigenvalue problem: 0.110 ms +rank = 0, subspace rotation using ScaLAPACK took 0.022 ms +rank = 0, Distributing orbital back into band + domain format took 0.030 ms +rank = 0, Subspace_Rotation used 0.064 ms + +Total time for subspace rotation: 0.064 ms +collect_all_lambda took: 0.000 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.145932082803 calculate fermi energy took 0.005 ms +rank = 0, --- Calculate rho: sum over local bands took 0.005 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.008 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.005 ms +rank = 0, Calculating density and magnetization took 3.715 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.009 ms +rank = 0, Transfering density and magnetization took 0.014 ms +Etot = -9.035718746257 +Eband = 0.692150141551 +E1 = 2.882594792623 +E2 = 0.097687354275 +E3 = -4.419272893647 +Exc = -4.430513011268 +Esc = -12.498741183703 +Entropy = -0.002795024833 +dE = 0.000e+00, dEband = 1.701e-03 +rank = 0, Calculating/Estimating energy took 0.024 ms, Etot = -9.035718746, dEtot = 2.386e-03, dEband = 1.701e-03 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.3030079472260, which took 0.003 ms + +iter_count = 36, r_2norm = 3.098e-05, tol*||rhs|| = 7.576e-05 + +Anderson update took 0.240 ms, out of which F'*F took 0.110 ms; b-Ax took 0.705 ms, out of which Lap took 0.686 ms +rank = 0, Mixing (+ precond) took 1.193 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000083905550, int_rho = 12.00000083905550, int_b + int_rho = 1.776e-15, checking this took 0.002 ms +2-norm of RHS = 38.5571699289090, which took 0.003 ms + +iter_count = 36, r_2norm = 2.117e-04, tol*||rhs|| = 3.856e-04 + +Anderson update took 0.270 ms, out of which F'*F took 0.110 ms; b-Ax took 0.839 ms, out of which Lap took 0.820 ms +Solving Poisson took 1.267 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.006 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.004 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.041 ms + +This SCF took 6.462 ms, scf error = 1.092e-01 +------------- +SCF iter 4 +------------- + + Chebfilt 7, in Chebyshev filtering, lambda_cutoff = 0.524438, lowerbound = -0.219077, upperbound = 41.650006 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 3.210 ms +rank = 0, Distribute orbital to block cyclic format took 0.056 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.026 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.090 ms +rank = 0, finding HY took 0.171 ms +rank = 0, distributing HY into block cyclic form took 0.043 ms +rank = 0, finding Y'*HY took 0.023 ms +Rank 0, Project_Hamiltonian used 0.341 ms +Total time for projection: 0.342 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.024 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.045 ms +rank = 0, Solve_Generalized_EigenProblem used 0.080 ms + first calculated eigval = -0.219202503779164 + last calculated eigval = 0.422054248407049 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.21920250377916 +lambda[ 2] = 0.09108338394561 +lambda[ 3] = 0.09124652410943 +lambda[ 4] = 0.09342356467935 +lambda[ 5] = 0.14273678425571 +lambda[ 6] = 0.14475479611530 +lambda[ 7] = 0.14713030602184 +lambda[ 8] = 0.39459652790493 +lambda[ 9] = 0.39668179854864 +lambda[ 10] = 0.40653398815498 +lambda[ 11] = 0.42171637382466 +lambda[ 12] = 0.42205424840705 +==subpsace eigenproblem: bcast eigvals took 0.001 ms +Total time for solving subspace eigenvalue problem: 0.083 ms +rank = 0, subspace rotation using ScaLAPACK took 0.021 ms +rank = 0, Distributing orbital back into band + domain format took 0.029 ms +rank = 0, Subspace_Rotation used 0.059 ms + +Total time for subspace rotation: 0.060 ms +collect_all_lambda took: 0.000 ms +Calculate Efermi locally took: 0.003 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.146026008528 calculate fermi energy took 0.015 ms +rank = 0, --- Calculate rho: sum over local bands took 0.022 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.008 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.005 ms +rank = 0, Calculating density and magnetization took 3.779 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.006 ms +rank = 0, Transfering density and magnetization took 0.006 ms +Etot = -9.036447397014 +Eband = 0.689339818334 +E1 = 2.896279956446 +E2 = 0.111577530480 +E3 = -4.417525118788 +Exc = -4.427000572028 +Esc = -12.498741183703 +Entropy = -0.002273004371 +dE = 0.000e+00, dEband = 7.026e-04 +rank = 0, Calculating/Estimating energy took 0.027 ms, Etot = -9.036447397, dEtot = 1.822e-04, dEband = 7.026e-04 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.1055578051862, which took 0.003 ms + +iter_count = 36, r_2norm = 1.238e-05, tol*||rhs|| = 2.639e-05 + +Anderson update took 0.235 ms, out of which F'*F took 0.168 ms; b-Ax took 0.807 ms, out of which Lap took 0.783 ms +rank = 0, Mixing (+ precond) took 1.285 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000083905550, int_rho = 12.00000083905550, int_b + int_rho = 0.000e+00, checking this took 0.002 ms +2-norm of RHS = 38.6976823138159, which took 0.003 ms + +iter_count = 36, r_2norm = 1.727e-04, tol*||rhs|| = 3.870e-04 + +Anderson update took 0.206 ms, out of which F'*F took 0.127 ms; b-Ax took 0.849 ms, out of which Lap took 0.831 ms +Solving Poisson took 1.233 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.006 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.004 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.024 ms + +This SCF took 6.584 ms, scf error = 1.361e-01 +------------- +SCF iter 5 +------------- + + Chebfilt 8, in Chebyshev filtering, lambda_cutoff = 0.522054, lowerbound = -0.219203, upperbound = 41.650006 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 3.127 ms +rank = 0, Distribute orbital to block cyclic format took 0.048 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.026 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.083 ms +rank = 0, finding HY took 0.154 ms +rank = 0, distributing HY into block cyclic form took 0.123 ms +rank = 0, finding Y'*HY took 0.039 ms +Rank 0, Project_Hamiltonian used 0.473 ms +Total time for projection: 0.474 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.023 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.041 ms +rank = 0, Solve_Generalized_EigenProblem used 0.116 ms + first calculated eigval = -0.219301846551449 + last calculated eigval = 0.422978808355522 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.21930184655145 +lambda[ 2] = 0.09099114650267 +lambda[ 3] = 0.09125892870115 +lambda[ 4] = 0.09326140165638 +lambda[ 5] = 0.14444316306579 +lambda[ 6] = 0.14465558007931 +lambda[ 7] = 0.14517590846216 +lambda[ 8] = 0.39437370388748 +lambda[ 9] = 0.39556799289560 +lambda[ 10] = 0.40357103833537 +lambda[ 11] = 0.42160953762993 +lambda[ 12] = 0.42297880835552 +==subpsace eigenproblem: bcast eigvals took 0.002 ms +Total time for solving subspace eigenvalue problem: 0.140 ms +rank = 0, subspace rotation using ScaLAPACK took 0.023 ms +rank = 0, Distributing orbital back into band + domain format took 0.033 ms +rank = 0, Subspace_Rotation used 0.064 ms + +Total time for subspace rotation: 0.065 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.145432516375 calculate fermi energy took 0.005 ms +rank = 0, --- Calculate rho: sum over local bands took 0.005 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.007 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.005 ms +rank = 0, Calculating density and magnetization took 3.861 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.006 ms +rank = 0, Transfering density and magnetization took 0.021 ms +Etot = -9.034337177254 +Eband = 0.691317875811 +E1 = 2.908005033504 +E2 = 0.123432287610 +E3 = -4.415936192325 +Exc = -4.423861771803 +Esc = -12.498741183703 +Entropy = -0.003561035777 +dE = 0.000e+00, dEband = 4.945e-04 +rank = 0, Calculating/Estimating energy took 0.027 ms, Etot = -9.034337177, dEtot = 5.276e-04, dEband = 4.945e-04 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0753283300171, which took 0.003 ms + +iter_count = 36, r_2norm = 6.552e-06, tol*||rhs|| = 1.883e-05 + +Anderson update took 0.223 ms, out of which F'*F took 0.110 ms; b-Ax took 0.804 ms, out of which Lap took 0.784 ms +rank = 0, Mixing (+ precond) took 1.377 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000083905550, int_rho = 12.00000083905550, int_b + int_rho = 0.000e+00, checking this took 0.002 ms +2-norm of RHS = 38.7177294999971, which took 0.003 ms + +iter_count = 30, r_2norm = 2.436e-04, tol*||rhs|| = 3.872e-04 + +Anderson update took 0.195 ms, out of which F'*F took 0.109 ms; b-Ax took 0.602 ms, out of which Lap took 0.588 ms +Solving Poisson took 0.998 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.006 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.004 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.020 ms + +This SCF took 6.518 ms, scf error = 3.933e-02 +------------- +SCF iter 6 +------------- + + Chebfilt 9, in Chebyshev filtering, lambda_cutoff = 0.522979, lowerbound = -0.219302, upperbound = 41.650006 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 3.133 ms +rank = 0, Distribute orbital to block cyclic format took 0.058 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.026 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.103 ms +rank = 0, finding HY took 0.154 ms +rank = 0, distributing HY into block cyclic form took 0.045 ms +rank = 0, finding Y'*HY took 0.023 ms +Rank 0, Project_Hamiltonian used 0.398 ms +Total time for projection: 0.399 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.024 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.045 ms +rank = 0, Solve_Generalized_EigenProblem used 0.086 ms + first calculated eigval = -0.219320405008092 + last calculated eigval = 0.422910630586370 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.21932040500809 +lambda[ 2] = 0.09095382496980 +lambda[ 3] = 0.09123267846325 +lambda[ 4] = 0.09325217137474 +lambda[ 5] = 0.14410114903330 +lambda[ 6] = 0.14482818628754 +lambda[ 7] = 0.14530692202173 +lambda[ 8] = 0.39411147248671 +lambda[ 9] = 0.39470624591658 +lambda[ 10] = 0.40144280153867 +lambda[ 11] = 0.42096892329531 +lambda[ 12] = 0.42291063058637 +==subpsace eigenproblem: bcast eigvals took 0.001 ms +Total time for solving subspace eigenvalue problem: 0.089 ms +rank = 0, subspace rotation using ScaLAPACK took 0.235 ms +rank = 0, Distributing orbital back into band + domain format took 0.035 ms +rank = 0, Subspace_Rotation used 0.280 ms + +Total time for subspace rotation: 0.281 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.003 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.145448630646 calculate fermi energy took 0.007 ms +rank = 0, --- Calculate rho: sum over local bands took 0.005 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.008 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.005 ms +rank = 0, Calculating density and magnetization took 3.971 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.007 ms +rank = 0, Transfering density and magnetization took 0.007 ms +Etot = -9.034374135262 +Eband = 0.690893137373 +E1 = 2.909690206851 +E2 = 0.125061713571 +E3 = -4.415654497402 +Exc = -4.423339132758 +Esc = -12.498741183703 +Entropy = -0.003469946856 +dE = 0.000e+00, dEband = 1.062e-04 +rank = 0, Calculating/Estimating energy took 0.020 ms, Etot = -9.034374135, dEtot = 9.240e-06, dEband = 1.062e-04 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0324623202360, which took 0.003 ms + +iter_count = 36, r_2norm = 3.848e-06, tol*||rhs|| = 8.116e-06 + +Anderson update took 0.208 ms, out of which F'*F took 0.110 ms; b-Ax took 0.742 ms, out of which Lap took 0.723 ms +rank = 0, Mixing (+ precond) took 1.336 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000083905550, int_rho = 12.00000083905550, int_b + int_rho = 0.000e+00, checking this took 0.002 ms +2-norm of RHS = 38.7521842538377, which took 0.003 ms + +iter_count = 30, r_2norm = 2.223e-04, tol*||rhs|| = 3.875e-04 + +Anderson update took 0.229 ms, out of which F'*F took 0.197 ms; b-Ax took 0.682 ms, out of which Lap took 0.667 ms +Solving Poisson took 1.050 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.006 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.004 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.021 ms + +This SCF took 6.644 ms, scf error = 4.178e-02 +------------- +SCF iter 7 +------------- + + Chebfilt 10, in Chebyshev filtering, lambda_cutoff = 0.522911, lowerbound = -0.219320, upperbound = 41.650006 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 3.313 ms +rank = 0, Distribute orbital to block cyclic format took 0.050 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.025 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.083 ms +rank = 0, finding HY took 0.171 ms +rank = 0, distributing HY into block cyclic form took 0.045 ms +rank = 0, finding Y'*HY took 0.023 ms +Rank 0, Project_Hamiltonian used 0.342 ms +Total time for projection: 0.343 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.024 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.046 ms +rank = 0, Solve_Generalized_EigenProblem used 0.078 ms + first calculated eigval = -0.219327445008602 + last calculated eigval = 0.422772791461293 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.21932744500860 +lambda[ 2] = 0.09094050391699 +lambda[ 3] = 0.09123833879474 +lambda[ 4] = 0.09325078639923 +lambda[ 5] = 0.14460246902358 +lambda[ 6] = 0.14469273533324 +lambda[ 7] = 0.14488277447274 +lambda[ 8] = 0.39388101261196 +lambda[ 9] = 0.39429158980782 +lambda[ 10] = 0.39969387853337 +lambda[ 11] = 0.42110472332750 +lambda[ 12] = 0.42277279146129 +==subpsace eigenproblem: bcast eigvals took 0.001 ms +Total time for solving subspace eigenvalue problem: 0.080 ms +rank = 0, subspace rotation using ScaLAPACK took 0.020 ms +rank = 0, Distributing orbital back into band + domain format took 0.083 ms +rank = 0, Subspace_Rotation used 0.115 ms + +Total time for subspace rotation: 0.116 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.145386867751 calculate fermi energy took 0.005 ms +rank = 0, --- Calculate rho: sum over local bands took 0.005 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.012 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.004 ms +rank = 0, Calculating density and magnetization took 3.925 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.005 ms +rank = 0, Transfering density and magnetization took 0.006 ms +Etot = -9.034226134695 +Eband = 0.691089188580 +E1 = 2.912251557244 +E2 = 0.127985092766 +E3 = -4.415440921726 +Exc = -4.422662882314 +Esc = -12.498741183703 +Entropy = -0.003618643461 +dE = 0.000e+00, dEband = 4.901e-05 +rank = 0, Calculating/Estimating energy took 0.020 ms, Etot = -9.034226135, dEtot = 3.700e-05, dEband = 4.901e-05 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0082095615667, which took 0.003 ms + +iter_count = 36, r_2norm = 1.132e-06, tol*||rhs|| = 2.053e-06 + +Anderson update took 0.278 ms, out of which F'*F took 0.113 ms; b-Ax took 0.708 ms, out of which Lap took 0.690 ms +rank = 0, Mixing (+ precond) took 1.245 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000083905550, int_rho = 12.00000083905550, int_b + int_rho = 0.000e+00, checking this took 0.002 ms +2-norm of RHS = 38.7573339771918, which took 0.003 ms + +iter_count = 24, r_2norm = 1.800e-04, tol*||rhs|| = 3.876e-04 + +Anderson update took 0.140 ms, out of which F'*F took 0.079 ms; b-Ax took 0.542 ms, out of which Lap took 0.531 ms +Solving Poisson took 0.823 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.006 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.005 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.044 ms + +This SCF took 6.396 ms, scf error = 6.457e-03 +------------- +SCF iter 8 +------------- + + Chebfilt 11, in Chebyshev filtering, lambda_cutoff = 0.522773, lowerbound = -0.219327, upperbound = 41.650006 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 3.245 ms +rank = 0, Distribute orbital to block cyclic format took 0.046 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.029 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.104 ms +rank = 0, finding HY took 0.158 ms +rank = 0, distributing HY into block cyclic form took 0.047 ms +rank = 0, finding Y'*HY took 0.023 ms +Rank 0, Project_Hamiltonian used 0.348 ms +Total time for projection: 0.350 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.022 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.043 ms +rank = 0, Solve_Generalized_EigenProblem used 0.073 ms + first calculated eigval = -0.219324058069307 + last calculated eigval = 0.422755590951960 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.21932405806931 +lambda[ 2] = 0.09095160790678 +lambda[ 3] = 0.09123615172143 +lambda[ 4] = 0.09324941323885 +lambda[ 5] = 0.14462270355577 +lambda[ 6] = 0.14474528808861 +lambda[ 7] = 0.14481044010315 +lambda[ 8] = 0.39361977729859 +lambda[ 9] = 0.39399676286709 +lambda[ 10] = 0.39849181176250 +lambda[ 11] = 0.42102609163697 +lambda[ 12] = 0.42275559095196 +==subpsace eigenproblem: bcast eigvals took 0.001 ms +Total time for solving subspace eigenvalue problem: 0.075 ms +rank = 0, subspace rotation using ScaLAPACK took 0.021 ms +rank = 0, Distributing orbital back into band + domain format took 0.029 ms +rank = 0, Subspace_Rotation used 0.057 ms + +Total time for subspace rotation: 0.058 ms +collect_all_lambda took: 0.000 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.145385737288 calculate fermi energy took 0.004 ms +rank = 0, --- Calculate rho: sum over local bands took 0.005 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.008 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.002 ms +rank = 0, Calculating density and magnetization took 3.848 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.008 ms +rank = 0, Transfering density and magnetization took 0.036 ms +Etot = -9.034219883160 +Eband = 0.691122474420 +E1 = 2.912581971442 +E2 = 0.128418252122 +E3 = -4.415427606800 +Exc = -4.422568421083 +Esc = -12.498741183703 +Entropy = -0.003624078914 +dE = 0.000e+00, dEband = 8.321e-06 +rank = 0, Calculating/Estimating energy took 0.021 ms, Etot = -9.034219883, dEtot = 1.563e-06, dEband = 8.321e-06 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0026301029569, which took 0.003 ms + +iter_count = 36, r_2norm = 2.651e-07, tol*||rhs|| = 6.576e-07 + +Anderson update took 0.211 ms, out of which F'*F took 0.116 ms; b-Ax took 0.882 ms, out of which Lap took 0.863 ms +rank = 0, Mixing (+ precond) took 1.418 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000083905550, int_rho = 12.00000083905550, int_b + int_rho = 1.776e-15, checking this took 0.002 ms +2-norm of RHS = 38.7577390943582, which took 0.003 ms + +iter_count = 12, r_2norm = 3.329e-04, tol*||rhs|| = 3.876e-04 + +Anderson update took 0.066 ms, out of which F'*F took 0.037 ms; b-Ax took 0.261 ms, out of which Lap took 0.256 ms +Solving Poisson took 0.398 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.006 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.004 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.024 ms + +This SCF took 5.969 ms, scf error = 2.330e-03 +------------- +SCF iter 9 +------------- + + Chebfilt 12, in Chebyshev filtering, lambda_cutoff = 0.522756, lowerbound = -0.219324, upperbound = 41.650006 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 3.432 ms +rank = 0, Distribute orbital to block cyclic format took 0.515 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.033 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.570 ms +rank = 0, finding HY took 0.319 ms +rank = 0, distributing HY into block cyclic form took 0.306 ms +rank = 0, finding Y'*HY took 0.043 ms +Rank 0, Project_Hamiltonian used 1.332 ms +Total time for projection: 1.335 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.031 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.133 ms +rank = 0, Solve_Generalized_EigenProblem used 0.174 ms + first calculated eigval = -0.219324250216741 + last calculated eigval = 0.422700187537918 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.21932425021674 +lambda[ 2] = 0.09095126622794 +lambda[ 3] = 0.09123898612145 +lambda[ 4] = 0.09324771512377 +lambda[ 5] = 0.14460149680389 +lambda[ 6] = 0.14473601344388 +lambda[ 7] = 0.14483823970751 +lambda[ 8] = 0.39341380957996 +lambda[ 9] = 0.39376909536231 +lambda[ 10] = 0.39770003366813 +lambda[ 11] = 0.42093321763299 +lambda[ 12] = 0.42270018753792 +==subpsace eigenproblem: bcast eigvals took 0.001 ms +Total time for solving subspace eigenvalue problem: 0.177 ms +rank = 0, subspace rotation using ScaLAPACK took 0.026 ms +rank = 0, Distributing orbital back into band + domain format took 0.053 ms +rank = 0, Subspace_Rotation used 0.092 ms + +Total time for subspace rotation: 0.093 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.003 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.145385428440 calculate fermi energy took 0.013 ms +rank = 0, --- Calculate rho: sum over local bands took 0.007 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.010 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.005 ms +rank = 0, Calculating density and magnetization took 5.123 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.009 ms +rank = 0, Transfering density and magnetization took 0.014 ms +Etot = -9.034213941978 +Eband = 0.691115420802 +E1 = 2.912598290108 +E2 = 0.128436725284 +E3 = -4.415429459912 +Exc = -4.422557464208 +Esc = -12.498741183703 +Entropy = -0.003621739606 +dE = 0.000e+00, dEband = 1.763e-06 +rank = 0, Calculating/Estimating energy took 0.022 ms, Etot = -9.034213942, dEtot = 1.485e-06, dEband = 1.763e-06 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0004398306556, which took 0.003 ms + +iter_count = 36, r_2norm = 7.135e-08, tol*||rhs|| = 1.100e-07 + +Anderson update took 0.271 ms, out of which F'*F took 0.130 ms; b-Ax took 0.757 ms, out of which Lap took 0.739 ms +rank = 0, Mixing (+ precond) took 1.271 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000083905550, int_rho = 12.00000083905550, int_b + int_rho = 0.000e+00, checking this took 0.002 ms +2-norm of RHS = 38.7578335295519, which took 0.003 ms + +iter_count = 12, r_2norm = 1.914e-04, tol*||rhs|| = 3.876e-04 + +Anderson update took 0.067 ms, out of which F'*F took 0.036 ms; b-Ax took 0.242 ms, out of which Lap took 0.237 ms +Solving Poisson took 0.402 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.006 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.006 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.026 ms + +This SCF took 7.071 ms, scf error = 1.194e-03 +------------- +SCF iter 10 +------------- + + Chebfilt 13, in Chebyshev filtering, lambda_cutoff = 0.522700, lowerbound = -0.219324, upperbound = 41.650006 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 3.084 ms +rank = 0, Distribute orbital to block cyclic format took 0.047 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.025 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.086 ms +rank = 0, finding HY took 0.153 ms +rank = 0, distributing HY into block cyclic form took 0.044 ms +rank = 0, finding Y'*HY took 0.023 ms +Rank 0, Project_Hamiltonian used 0.366 ms +Total time for projection: 0.368 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.025 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.040 ms +rank = 0, Solve_Generalized_EigenProblem used 0.078 ms + first calculated eigval = -0.219324010288508 + last calculated eigval = 0.422659352225302 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.21932401028851 +lambda[ 2] = 0.09095166995483 +lambda[ 3] = 0.09123723288990 +lambda[ 4] = 0.09324933286465 +lambda[ 5] = 0.14460712308545 +lambda[ 6] = 0.14474121186013 +lambda[ 7] = 0.14482799418853 +lambda[ 8] = 0.39327102275164 +lambda[ 9] = 0.39358409337242 +lambda[ 10] = 0.39718406249292 +lambda[ 11] = 0.42086264838163 +lambda[ 12] = 0.42265935222530 +==subpsace eigenproblem: bcast eigvals took 0.001 ms +Total time for solving subspace eigenvalue problem: 0.081 ms +rank = 0, subspace rotation using ScaLAPACK took 0.021 ms +rank = 0, Distributing orbital back into band + domain format took 0.031 ms +rank = 0, Subspace_Rotation used 0.059 ms + +Total time for subspace rotation: 0.060 ms +collect_all_lambda took: 0.000 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.145385423351 calculate fermi energy took 0.004 ms +rank = 0, --- Calculate rho: sum over local bands took 0.005 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.007 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.004 ms +rank = 0, Calculating density and magnetization took 3.650 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.008 ms +rank = 0, Transfering density and magnetization took 0.013 ms +Etot = -9.034213680049 +Eband = 0.691118820791 +E1 = 2.912596941410 +E2 = 0.128441371044 +E3 = -4.415432220250 +Exc = -4.422556561852 +Esc = -12.498741183703 +Entropy = -0.003622545901 +dE = 0.000e+00, dEband = 8.500e-07 +rank = 0, Calculating/Estimating energy took 0.055 ms, Etot = -9.034213680, dEtot = 6.548e-08, dEband = 8.500e-07 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0001040370450, which took 0.003 ms + +iter_count = 36, r_2norm = 1.225e-08, tol*||rhs|| = 2.601e-08 + +Anderson update took 0.242 ms, out of which F'*F took 0.118 ms; b-Ax took 0.830 ms, out of which Lap took 0.812 ms +rank = 0, Mixing (+ precond) took 1.327 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000083905550, int_rho = 12.00000083905550, int_b + int_rho = 1.776e-15, checking this took 0.002 ms +2-norm of RHS = 38.7578225343302, which took 0.003 ms + +iter_count = 6, r_2norm = 1.495e-04, tol*||rhs|| = 3.876e-04 + +Anderson update took 0.033 ms, out of which F'*F took 0.018 ms; b-Ax took 0.114 ms, out of which Lap took 0.112 ms +Solving Poisson took 0.201 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.010 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.004 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.105 ms + +This SCF took 5.697 ms, scf error = 9.318e-05 +The last 12 occupations of kpoints #1 are (Nelectron = 12): +lambda[ 1] = -0.21932401028851, occ[ 1] = 2.00000000000000 +lambda[ 2] = 0.09095166995483, occ[ 2] = 2.00000000000000 +lambda[ 3] = 0.09123723288990, occ[ 3] = 2.00000000000000 +lambda[ 4] = 0.09324933286465, occ[ 4] = 2.00000000000000 +lambda[ 5] = 0.14460712308545, occ[ 5] = 1.38814401315765 +lambda[ 6] = 0.14474121186013, occ[ 6] = 1.32662290551521 +lambda[ 7] = 0.14482799418853, occ[ 7] = 1.28523392038265 +lambda[ 8] = 0.39327102275164, occ[ 8] = 0.00000000000000 +lambda[ 9] = 0.39358409337242, occ[ 9] = 0.00000000000000 +lambda[ 10] = 0.39718406249292, occ[ 10] = 0.00000000000000 +lambda[ 11] = 0.42086264838163, occ[ 11] = 0.00000000000000 +lambda[ 12] = 0.42265935222530, occ[ 12] = 0.00000000000000 + +k = [0.000, 0.000, 0.000] +Occupation of state 11 (90%) = 0.000000000000000. +Occupation of state 12 (100%) = 0.000000000000000. +Start calculating local components of forces ... +time for sorting and interpolate pseudopotential: 0.287 ms, time for Allreduce/Reduce: 0.002 ms +Time for calculating local force components: 3.661 ms +Start Calculating nonlocal forces +force_nloc = + -0.02278792885829 -0.00523432004297 0.00713280799885 + -0.00037123802239 -0.00435319283748 -0.00055658503312 + 0.01653417200623 0.01743600020926 -0.01907532564049 + 0.00556452850453 -0.00736125851164 0.00959379538038 +force_loc = + 0.00974180421146 0.00332049452668 -0.00241748926515 + -0.00069764406067 0.00140525700396 -0.00006174115127 + -0.00663472308967 -0.00748291093466 0.00823548050725 + -0.00139657517625 0.00230481324629 -0.00311249274539 +Time for calculating nonlocal force components: 0.223 ms +forces_xc: + 0.00287211282257 0.00055607573138 -0.00098938049807 + 0.00018666785290 0.00060305920227 0.00017607777520 + -0.00213954174969 -0.00217592934090 0.00241105964556 + -0.00084660809676 0.00096907736769 -0.00130153705035 +Time for calculating XC forces components: 10.522 ms + Cartesian force = + -0.01018026841026 -0.00135454118988 0.00371727075478 + -0.00088847081615 -0.00234166803622 -0.00045091589004 + 0.00775365058089 0.00778036852873 -0.00843745296853 + 0.00331508864552 -0.00408415930263 0.00517109810379 +Start calculating exchange-correlation components of stress ... +Start calculating NLCC exchange-correlation components of stress ... +time for sorting and interpolate pseudopotential: 0.698 ms, time for Allreduce/Reduce: 0.005 ms +NLCC XC contribution to stress (GPa): + 84.739620070416393 -0.009604361489663 -0.040972371331444 + -0.009604361489663 84.772020953970340 -0.019028081344115 + -0.040972371331444 -0.019028081344115 84.809165893493741 + +XC contribution to stress (GPa): + 84.581915185044892 -0.007215598001198 -0.038819031345115 + -0.007215598001198 84.611423893771700 -0.019151032583871 + -0.038819031345115 -0.019151032583871 84.648150555736407 +Time for calculating exchange-correlation stress components: 10.439 ms +Start calculating local components of stress ... +time for sorting and interpolate pseudopotential: 0.639 ms, time for Allreduce/Reduce: 0.002 ms + +Electrostatics contribution to stress (GPa): + 175.609090004570277 -0.160257688092729 0.247312135101947 + -0.160257688092729 175.793868320931324 0.288756428976758 + 0.247312135101947 0.288756428976758 175.405808988311122 +Time for calculating local stress components: 14.794 ms +Start calculating stress contributions from kinetic and nonlocal psp. + +Non-local contribution to stress (GPa): + -98.368798375682672 0.049760323267215 0.244358603544866 + 0.049760323267215 -98.409800741136493 0.130980002452549 + 0.244358603544866 0.130980002452549 -98.211093406762316 + +Kinetic contribution to stress (GPa): + -178.849953464418803 -0.110570951248443 0.087668751714765 + -0.110570951248443 -177.858669491288197 0.113154809996286 + 0.087668751714765 0.113154809996286 -178.458196875437579 +Time for calculating nonlocal+kinetic stress components: 0.686 ms + +Electronic contribution to stress (GPa): + -17.027746650486279 -0.228283914075155 0.540520459016464 + -0.228283914075155 -15.863178017721680 0.513740208841722 + 0.540520459016464 0.513740208841722 -16.615330738152366 +The program took 0.210 s. diff --git a/tests/outputs/Al_socket_volchange.sparc/single-points/sp_image08/13_Al_3_1.9_1.9_pbe_n_v1.0.psp8 b/tests/outputs/Al_socket_volchange.sparc/single-points/sp_image08/13_Al_3_1.9_1.9_pbe_n_v1.0.psp8 new file mode 100644 index 00000000..04fb29e4 --- /dev/null +++ b/tests/outputs/Al_socket_volchange.sparc/single-points/sp_image08/13_Al_3_1.9_1.9_pbe_n_v1.0.psp8 @@ -0,0 +1,3686 @@ +Al ONCVPSP-4.0.1 r_core= 1.92652 1.94971 1.94971 + 13.0000 3.0000 220721 zatom,zion,pspd + 8 11 2 4 600 0 pspcod,pspxc,lmax,lloc,mmax,r2well + 5.99000000 5.00000000 0.00000000 rchrg fchrg qchrg + 2 2 2 0 0 nproj + 1 1 extension_switch + 0 3.9020927307898E+00 3.2229335348000E-01 + 1 0.0000000000000E+00 -4.4526610176732E-10 1.3609380011825E-09 + 2 1.0000000000000E-02 3.6237216640807E-02 -2.4226846868975E-02 + 3 2.0000000000000E-02 7.2388363722540E-02 -4.8245715403825E-02 + 4 3.0000000000000E-02 1.0836819360102E-01 -7.1851066883961E-02 + 5 4.0000000000000E-02 1.4409309274637E-01 -9.4842212312218E-02 + 6 5.0000000000000E-02 1.7948187462598E-01 -1.1702566386781E-01 + 7 6.0000000000000E-02 2.1445654389821E-01 -1.3821739924576E-01 + 8 7.0000000000000E-02 2.4894302288219E-01 -1.5824501146116E-01 + 9 8.0000000000000E-02 2.8287183171482E-01 -1.7694971805722E-01 + 10 9.0000000000000E-02 3.1617871415235E-01 -1.9418820532762E-01 + 11 1.0000000000000E-01 3.4880520161627E-01 -2.0983428512506E-01 + 12 1.1000000000000E-01 3.8069910881252E-01 -2.2378034405738E-01 + 13 1.2000000000000E-01 4.1181495506212E-01 -2.3593856734408E-01 + 14 1.3000000000000E-01 4.4211430635978E-01 -2.4624192228955E-01 + 15 1.4000000000000E-01 4.7156603411496E-01 -2.5464488919460E-01 + 16 1.5000000000000E-01 5.0014648751702E-01 -2.6112393054125E-01 + 17 1.6000000000000E-01 5.2783957748935E-01 -2.6567769241064E-01 + 18 1.7000000000000E-01 5.5463677124663E-01 -2.6832693529572E-01 + 19 1.8000000000000E-01 5.8053699753102E-01 -2.6911419470965E-01 + 20 1.9000000000000E-01 6.0554646366524E-01 -2.6810317523093E-01 + 21 2.0000000000000E-01 6.2967838661081E-01 -2.6537788482759E-01 + 22 2.1000000000000E-01 6.5295264124573E-01 -2.6104151942980E-01 + 23 2.2000000000000E-01 6.7539533006527E-01 -2.5521511073309E-01 + 24 2.3000000000000E-01 6.9703827945138E-01 -2.4803595308074E-01 + 25 2.4000000000000E-01 7.1791846853852E-01 -2.3965582795676E-01 + 26 2.5000000000000E-01 7.3807739751719E-01 -2.3023904709099E-01 + 27 2.6000000000000E-01 7.5756040294976E-01 -2.1996033740344E-01 + 28 2.7000000000000E-01 7.7641592831979E-01 -2.0900259297162E-01 + 29 2.8000000000000E-01 7.9469475858622E-01 -1.9755452086665E-01 + 30 2.9000000000000E-01 8.1244922796210E-01 -1.8580820905300E-01 + 31 3.0000000000000E-01 8.2973241047828E-01 -1.7395664556500E-01 + 32 3.1000000000000E-01 8.4659730312097E-01 -1.6219121884875E-01 + 33 3.2000000000000E-01 8.6309601144629E-01 -1.5069922948127E-01 + 34 3.3000000000000E-01 8.7927894757233E-01 -1.3966144344630E-01 + 35 3.4000000000000E-01 8.9519405033009E-01 -1.2924971675562E-01 + 36 3.5000000000000E-01 9.1088603712034E-01 -1.1962472046137E-01 + 37 3.6000000000000E-01 9.2639569667547E-01 -1.1093379401607E-01 + 38 3.7000000000000E-01 9.4175923146853E-01 -1.0330895351282E-01 + 39 3.8000000000000E-01 9.5700765795045E-01 -9.6865079597865E-02 + 40 3.9000000000000E-01 9.7216627213696E-01 -9.1698307806427E-02 + 41 4.0000000000000E-01 9.8725418731707E-01 -8.7884641756803E-02 + 42 4.1000000000000E-01 1.0022839498227E+00 -8.5478807071773E-02 + 43 4.2000000000000E-01 1.0172612378945E+00 -8.4513361110012E-02 + 44 4.3000000000000E-01 1.0321846477124E+00 -8.4998070614668E-02 + 45 4.4000000000000E-01 1.0470455696396E+00 -8.6919566257464E-02 + 46 4.5000000000000E-01 1.0618281566726E+00 -9.0241279807683E-02 + 47 4.6000000000000E-01 1.0765093860039E+00 -9.4903666327211E-02 + 48 4.7000000000000E-01 1.0910592135035E+00 -1.0082471042064E-01 + 49 4.8000000000000E-01 1.1054408198228E+00 -1.0790071219541E-01 + 50 4.9000000000000E-01 1.1196109457348E+00 -1.1600734524805E-01 + 51 5.0000000000000E-01 1.1335203132541E+00 -1.2500097572933E-01 + 52 5.1000000000000E-01 1.1471141280495E+00 -1.3472022839180E-01 + 53 5.2000000000000E-01 1.1603326576761E+00 -1.4498778252372E-01 + 54 5.3000000000000E-01 1.1731118792328E+00 -1.5561237786090E-01 + 55 5.4000000000000E-01 1.1853841891925E+00 -1.6639100797510E-01 + 56 5.5000000000000E-01 1.1970791673827E+00 -1.7711127629499E-01 + 57 5.6000000000000E-01 1.2081243864103E+00 -1.8755388785372E-01 + 58 5.7000000000000E-01 1.2184462572378E+00 -1.9749524809769E-01 + 59 5.8000000000000E-01 1.2279709011430E+00 -2.0671013865926E-01 + 60 5.9000000000000E-01 1.2366250379216E+00 -2.1497443890806E-01 + 61 6.0000000000000E-01 1.2443368799445E+00 -2.2206786136581E-01 + 62 6.1000000000000E-01 1.2510370215488E+00 -2.2777666870860E-01 + 63 6.2000000000000E-01 1.2566593132295E+00 -2.3189634009414E-01 + 64 6.3000000000000E-01 1.2611417102151E+00 -2.3423415494107E-01 + 65 6.4000000000000E-01 1.2644270852388E+00 -2.3461166305067E-01 + 66 6.5000000000000E-01 1.2664639956759E+00 -2.3286701109020E-01 + 67 6.6000000000000E-01 1.2672073956818E+00 -2.2885709694290E-01 + 68 6.7000000000000E-01 1.2666192845497E+00 -2.2245952525276E-01 + 69 6.8000000000000E-01 1.2646692831888E+00 -2.1357433963802E-01 + 70 6.9000000000000E-01 1.2613351314078E+00 -2.0212550948891E-01 + 71 7.0000000000000E-01 1.2566030995589E+00 -1.8806215197808E-01 + 72 7.1000000000000E-01 1.2504683090507E+00 -1.7135947286556E-01 + 73 7.2000000000000E-01 1.2429349572528E+00 -1.5201941284132E-01 + 74 7.3000000000000E-01 1.2340164433976E+00 -1.3007098948302E-01 + 75 7.4000000000000E-01 1.2237353932026E+00 -1.0557032837508E-01 + 76 7.5000000000000E-01 1.2121235810926E+00 -7.8600380500836E-02 + 77 7.6000000000000E-01 1.1992217500764E+00 -4.9270326640719E-02 + 78 7.7000000000000E-01 1.1850793305124E+00 -1.7714673143061E-02 + 79 7.8000000000000E-01 1.1697540601690E+00 1.5907952956873E-02 + 80 7.9000000000000E-01 1.1533115091423E+00 5.1416297956352E-02 + 81 8.0000000000000E-01 1.1358245143075E+00 8.8608249701278E-02 + 82 8.1000000000000E-01 1.1173725290545E+00 1.2726286177798E-01 + 83 8.2000000000000E-01 1.0980408950690E+00 1.6714261236960E-01 + 84 8.3000000000000E-01 1.0779200438615E+00 2.0799587360054E-01 + 85 8.4000000000000E-01 1.0571046366028E+00 2.4955956458546E-01 + 86 8.5000000000000E-01 1.0356926515927E+00 2.9156195908248E-01 + 87 8.6000000000000E-01 1.0137844293481E+00 3.3372561665236E-01 + 88 8.7000000000000E-01 9.9148168585317E-01 3.7577040456971E-01 + 89 8.8000000000000E-01 9.6888650494746E-01 4.1741657644119E-01 + 90 8.9000000000000E-01 9.4610032114398E-01 4.5838787257470E-01 + 91 9.0000000000000E-01 9.2322290435369E-01 4.9841460662669E-01 + 92 9.1000000000000E-01 9.0035135805101E-01 5.3723670293993E-01 + 93 9.2000000000000E-01 8.7757914234098E-01 5.7460664927221E-01 + 94 9.3000000000000E-01 8.5499513318318E-01 6.1029233031438E-01 + 95 9.4000000000000E-01 8.3268272869381E-01 6.4407970848687E-01 + 96 9.5000000000000E-01 8.1071901298647E-01 6.7577531998998E-01 + 97 9.6000000000000E-01 7.8917398743026E-01 7.0520855593946E-01 + 98 9.7000000000000E-01 7.6810987850514E-01 7.3223370063460E-01 + 99 9.8000000000000E-01 7.4758053062851E-01 7.5673170155295E-01 + 100 9.9000000000000E-01 7.2763089141933E-01 7.7861164852057E-01 + 101 1.0000000000000E+00 7.0829659586915E-01 7.9781194263759E-01 + 102 1.0100000000000E+00 6.8960365481276E-01 8.1430113890993E-01 + 103 1.0200000000000E+00 6.7156825194538E-01 8.2807845011992E-01 + 104 1.0300000000000E+00 6.5419665243330E-01 8.3917390321319E-01 + 105 1.0400000000000E+00 6.3748522492215E-01 8.4764814335042E-01 + 106 1.0500000000000E+00 6.2142057747563E-01 8.5359188472836E-01 + 107 1.0600000000000E+00 6.0597980669092E-01 8.5712501127014E-01 + 108 1.0700000000000E+00 5.9113085795341E-01 8.5839533426778E-01 + 109 1.0800000000000E+00 5.7683299351925E-01 8.5757701800560E-01 + 110 1.0900000000000E+00 5.6303736387466E-01 8.5486868822718E-01 + 111 1.1000000000000E+00 5.4968767661875E-01 8.5049124202117E-01 + 112 1.1100000000000E+00 5.3672095597565E-01 8.4468538121737E-01 + 113 1.1200000000000E+00 5.2406838496781E-01 8.3770889468903E-01 + 114 1.1300000000000E+00 5.1165622129068E-01 8.2983371799916E-01 + 115 1.1400000000000E+00 4.9940677703338E-01 8.2134280157060E-01 + 116 1.1500000000000E+00 4.8723945159552E-01 8.1252682098032E-01 + 117 1.1600000000000E+00 4.7507180647258E-01 8.0368076503468E-01 + 118 1.1700000000000E+00 4.6282067002458E-01 7.9510043896164E-01 + 119 1.1800000000000E+00 4.5040325991548E-01 7.8707892132675E-01 + 120 1.1900000000000E+00 4.3773831061728E-01 7.7990301413321E-01 + 121 1.2000000000000E+00 4.2474719321828E-01 7.7384972598479E-01 + 122 1.2100000000000E+00 4.1135501476151E-01 7.6918282817009E-01 + 123 1.2200000000000E+00 3.9749168446856E-01 7.6614952306123E-01 + 124 1.2300000000000E+00 3.8309293447398E-01 7.6497726331723E-01 + 125 1.2400000000000E+00 3.6810128310524E-01 7.6587075904436E-01 + 126 1.2500000000000E+00 3.5246692929054E-01 7.6900920830089E-01 + 127 1.2600000000000E+00 3.3614856734948E-01 7.7454378418099E-01 + 128 1.2700000000000E+00 3.1911411222513E-01 7.8259540915326E-01 + 129 1.2800000000000E+00 3.0134132613083E-01 7.9325284442623E-01 + 130 1.2900000000000E+00 2.8281833860326E-01 8.0657111889308E-01 + 131 1.3000000000000E+00 2.6354405307618E-01 8.2257031866142E-01 + 132 1.3100000000000E+00 2.4352843428823E-01 8.4123475439780E-01 + 133 1.3200000000000E+00 2.2279267210696E-01 8.6251251972444E-01 + 134 1.3300000000000E+00 2.0136921868648E-01 8.8631544971141E-01 + 135 1.3400000000000E+00 1.7930169724588E-01 9.1251948421111E-01 + 136 1.3500000000000E+00 1.5664468215767E-01 9.4096543638736E-01 + 137 1.3600000000000E+00 1.3346335144636E-01 9.7146016237570E-01 + 138 1.3700000000000E+00 1.0983301421506E-01 1.0037781235791E+00 + 139 1.3800000000000E+00 8.5838516906744E-02 1.0376633287647E+00 + 140 1.3900000000000E+00 6.1573533670679E-02 1.0728316388731E+00 + 141 1.4000000000000E+00 3.7139747412047E-02 1.1089734133753E+00 + 142 1.4100000000000E+00 1.2645929358662E-02 1.1457564731050E+00 + 143 1.4200000000000E+00 -1.1793073854096E-02 1.1828293508639E+00 + 144 1.4300000000000E+00 -3.6057435495273E-02 1.2198247977350E+00 + 145 1.4400000000000E+00 -6.0023515381761E-02 1.2563635100004E+00 + 146 1.4500000000000E+00 -8.3565085925359E-02 1.2920580388944E+00 + 147 1.4600000000000E+00 -1.0655460490848E-01 1.3265168431204E+00 + 148 1.4700000000000E+00 -1.2886452170802E-01 1.3593484422031E+00 + 149 1.4800000000000E+00 -1.5036860321538E-01 1.3901656273089E+00 + 150 1.4900000000000E+00 -1.7094326537695E-01 1.4185896851977E+00 + 151 1.5000000000000E+00 -1.9046889610512E-01 1.4442545904611E+00 + 152 1.5100000000000E+00 -2.0883115528847E-01 1.4668111211797E+00 + 153 1.5200000000000E+00 -2.2592223776103E-01 1.4859308535818E+00 + 154 1.5300000000000E+00 -2.4164208537653E-01 1.5013099922237E+00 + 155 1.5400000000000E+00 -2.5589953476796E-01 1.5126729936112E+00 + 156 1.5500000000000E+00 -2.6861338795561E-01 1.5197759430451E+00 + 157 1.5600000000000E+00 -2.7971339368934E-01 1.5224096467753E+00 + 158 1.5700000000000E+00 -2.8914112826794E-01 1.5204024042646E+00 + 159 1.5800000000000E+00 -2.9685076556069E-01 1.5136224284766E+00 + 160 1.5900000000000E+00 -3.0280972705376E-01 1.5019798855676E+00 + 161 1.6000000000000E+00 -3.0699920394537E-01 1.4854285291544E+00 + 162 1.6100000000000E+00 -3.0941454460649E-01 1.4639669084080E+00 + 163 1.6200000000000E+00 -3.1006550209501E-01 1.4376391335369E+00 + 164 1.6300000000000E+00 -3.0897633784683E-01 1.4065351867456E+00 + 165 1.6400000000000E+00 -3.0618577914674E-01 1.3707907714046E+00 + 166 1.6500000000000E+00 -3.0174682950314E-01 1.3305866969482E+00 + 167 1.6600000000000E+00 -2.9572643257876E-01 1.2861478018175E+00 + 168 1.6700000000000E+00 -2.8820499186509E-01 1.2377414215853E+00 + 169 1.6800000000000E+00 -2.7927574980305E-01 1.1856754141546E+00 + 170 1.6900000000000E+00 -2.6904403153899E-01 1.1302957585822E+00 + 171 1.7000000000000E+00 -2.5762635993983E-01 1.0719837485787E+00 + 172 1.7100000000000E+00 -2.4514944986453E-01 1.0111528060387E+00 + 173 1.7200000000000E+00 -2.3174909098254E-01 9.4824494400473E-01 + 174 1.7300000000000E+00 -2.1756892963152E-01 8.8372691223362E-01 + 175 1.7400000000000E+00 -2.0275916130183E-01 8.1808606195443E-01 + 176 1.7500000000000E+00 -1.8747514631342E-01 7.5182596947144E-01 + 177 1.7600000000000E+00 -1.7187596209956E-01 6.8546186091191E-01 + 178 1.7700000000000E+00 -1.5612290622350E-01 6.1951588264229E-01 + 179 1.7800000000000E+00 -1.4037796482060E-01 5.5451226363910E-01 + 180 1.7900000000000E+00 -1.2480226157110E-01 4.9097241738319E-01 + 181 1.8000000000000E+00 -1.0955450051568E-01 4.2941002464911E-01 + 182 1.8100000000000E+00 -9.4789438773465E-02 3.7032621736759E-01 + 183 1.8200000000000E+00 -8.0656324284123E-02 3.1420462429227E-01 + 184 1.8300000000000E+00 -6.7297505837702E-02 2.6150705383035E-01 + 185 1.8400000000000E+00 -5.4849084202917E-02 2.1267590243222E-01 + 186 1.8500000000000E+00 -4.3437508052910E-02 1.6812240181028E-01 + 187 1.8600000000000E+00 -3.3174898028252E-02 1.2821091056832E-01 + 188 1.8700000000000E+00 -2.4161069616334E-02 9.3266495933668E-02 + 189 1.8800000000000E+00 -1.6482323691684E-02 6.3570970912343E-02 + 190 1.8900000000000E+00 -1.0210609454547E-02 3.9360255899480E-02 + 191 1.9000000000000E+00 -5.4048638966018E-03 2.0830072751187E-02 + 192 1.9100000000000E+00 -2.0858734062744E-03 8.0393670034514E-03 + 193 1.9200000000000E+00 -3.6980760350374E-04 1.4257547580075E-03 + 194 1.9300000000000E+00 4.8086080050191E-05 -1.8554054000548E-04 + 195 1.9400000000000E+00 -9.0394501798162E-06 3.4860632451168E-05 + 196 1.9500 0. -0. + 197 1.9600 0. -0. + 198 1.9700 0. -0. + 199 1.9800 0. 0. + 200 1.9900 0. 0. + 201 2.0000 0. 0. + 202 2.0100 0. 0. + 203 2.0200 0. 0. + 204 2.0300 0. 0. + 205 2.0400 0. 0. + 206 2.0500 0. 0. + 207 2.0600 0. 0. + 208 2.0700 0. 0. + 209 2.0800 0. 0. + 210 2.0900 0. 0. + 211 2.1000 0. 0. + 212 2.1100 0. 0. + 213 2.1200 0. 0. + 214 2.1300 0. 0. + 215 2.1400 0. 0. + 216 2.1500 0. 0. + 217 2.1600 0. 0. + 218 2.1700 0. 0. + 219 2.1800 0. 0. + 220 2.1900 0. 0. + 221 2.2000 0. 0. + 222 2.2100 0. 0. + 223 2.2200 0. 0. + 224 2.2300 0. 0. + 225 2.2400 0. 0. + 226 2.2500 0. 0. + 227 2.2600 0. 0. + 228 2.2700 0. 0. + 229 2.2800 0. 0. + 230 2.2900 0. 0. + 231 2.3000 0. 0. + 232 2.3100 0. 0. + 233 2.3200 0. 0. + 234 2.3300 0. 0. + 235 2.3400 0. 0. + 236 2.3500 0. 0. + 237 2.3600 0. 0. + 238 2.3700 0. 0. + 239 2.3800 0. 0. + 240 2.3900 0. 0. + 241 2.4000 0. 0. + 242 2.4100 0. 0. + 243 2.4200 0. 0. + 244 2.4300 0. 0. + 245 2.4400 0. 0. + 246 2.4500 0. 0. + 247 2.4600 0. 0. + 248 2.4700 0. 0. + 249 2.4800 0. 0. + 250 2.4900 0. 0. + 251 2.5000 0. 0. + 252 2.5100 0. 0. + 253 2.5200 0. 0. + 254 2.5300 0. 0. + 255 2.5400 0. 0. + 256 2.5500 0. 0. + 257 2.5600 0. 0. + 258 2.5700 0. 0. + 259 2.5800 0. 0. + 260 2.5900 0. 0. + 261 2.6000 0. 0. + 262 2.6100 0. 0. + 263 2.6200 0. 0. + 264 2.6300 0. 0. + 265 2.6400 0. 0. + 266 2.6500 0. 0. + 267 2.6600 0. 0. + 268 2.6700 0. 0. + 269 2.6800 0. 0. + 270 2.6900 0. 0. + 271 2.7000 0. 0. + 272 2.7100 0. 0. + 273 2.7200 0. 0. + 274 2.7300 0. 0. + 275 2.7400 0. 0. + 276 2.7500 0. 0. + 277 2.7600 0. 0. + 278 2.7700 0. 0. + 279 2.7800 0. 0. + 280 2.7900 0. 0. + 281 2.8000 0. 0. + 282 2.8100 0. 0. + 283 2.8200 0. 0. + 284 2.8300 0. 0. + 285 2.8400 0. 0. + 286 2.8500 0. 0. + 287 2.8600 0. 0. + 288 2.8700 0. 0. + 289 2.8800 0. 0. + 290 2.8900 0. 0. + 291 2.9000 0. 0. + 292 2.9100 0. 0. + 293 2.9200 0. 0. + 294 2.9300 0. 0. + 295 2.9400 0. 0. + 296 2.9500 0. 0. + 297 2.9600 0. 0. + 298 2.9700 0. 0. + 299 2.9800 0. 0. + 300 2.9900 0. 0. + 301 3.0000 0. 0. + 302 3.0100 0. 0. + 303 3.0200 0. 0. + 304 3.0300 0. 0. + 305 3.0400 0. 0. + 306 3.0500 0. 0. + 307 3.0600 0. 0. + 308 3.0700 0. 0. + 309 3.0800 0. 0. + 310 3.0900 0. 0. + 311 3.1000 0. 0. + 312 3.1100 0. 0. + 313 3.1200 0. 0. + 314 3.1300 0. 0. + 315 3.1400 0. 0. + 316 3.1500 0. 0. + 317 3.1600 0. 0. + 318 3.1700 0. 0. + 319 3.1800 0. 0. + 320 3.1900 0. 0. + 321 3.2000 0. 0. + 322 3.2100 0. 0. + 323 3.2200 0. 0. + 324 3.2300 0. 0. + 325 3.2400 0. 0. + 326 3.2500 0. 0. + 327 3.2600 0. 0. + 328 3.2700 0. 0. + 329 3.2800 0. 0. + 330 3.2900 0. 0. + 331 3.3000 0. 0. + 332 3.3100 0. 0. + 333 3.3200 0. 0. + 334 3.3300 0. 0. + 335 3.3400 0. 0. + 336 3.3500 0. 0. + 337 3.3600 0. 0. + 338 3.3700 0. 0. + 339 3.3800 0. 0. + 340 3.3900 0. 0. + 341 3.4000 0. 0. + 342 3.4100 0. 0. + 343 3.4200 0. 0. + 344 3.4300 0. 0. + 345 3.4400 0. 0. + 346 3.4500 0. 0. + 347 3.4600 0. 0. + 348 3.4700 0. 0. + 349 3.4800 0. 0. + 350 3.4900 0. 0. + 351 3.5000 0. 0. + 352 3.5100 0. 0. + 353 3.5200 0. 0. + 354 3.5300 0. 0. + 355 3.5400 0. 0. + 356 3.5500 0. 0. + 357 3.5600 0. 0. + 358 3.5700 0. 0. + 359 3.5800 0. 0. + 360 3.5900 0. 0. + 361 3.6000 0. 0. + 362 3.6100 0. 0. + 363 3.6200 0. 0. + 364 3.6300 0. 0. + 365 3.6400 0. 0. + 366 3.6500 0. 0. + 367 3.6600 0. 0. + 368 3.6700 0. 0. + 369 3.6800 0. 0. + 370 3.6900 0. 0. + 371 3.7000 0. 0. + 372 3.7100 0. 0. + 373 3.7200 0. 0. + 374 3.7300 0. 0. + 375 3.7400 0. 0. + 376 3.7500 0. 0. + 377 3.7600 0. 0. + 378 3.7700 0. 0. + 379 3.7800 0. 0. + 380 3.7900 0. 0. + 381 3.8000 0. 0. + 382 3.8100 0. 0. + 383 3.8200 0. 0. + 384 3.8300 0. 0. + 385 3.8400 0. 0. + 386 3.8500 0. 0. + 387 3.8600 0. 0. + 388 3.8700 0. 0. + 389 3.8800 0. 0. + 390 3.8900 0. 0. + 391 3.9000 0. 0. + 392 3.9100 0. 0. + 393 3.9200 0. 0. + 394 3.9300 0. 0. + 395 3.9400 0. 0. + 396 3.9500 0. 0. + 397 3.9600 0. 0. + 398 3.9700 0. 0. + 399 3.9800 0. 0. + 400 3.9900 0. 0. + 401 4.0000 0. 0. + 402 4.0100 0. 0. + 403 4.0200 0. 0. + 404 4.0300 0. 0. + 405 4.0400 0. 0. + 406 4.0500 0. 0. + 407 4.0600 0. 0. + 408 4.0700 0. 0. + 409 4.0800 0. 0. + 410 4.0900 0. 0. + 411 4.1000 0. 0. + 412 4.1100 0. 0. + 413 4.1200 0. 0. + 414 4.1300 0. 0. + 415 4.1400 0. 0. + 416 4.1500 0. 0. + 417 4.1600 0. 0. + 418 4.1700 0. 0. + 419 4.1800 0. 0. + 420 4.1900 0. 0. + 421 4.2000 0. 0. + 422 4.2100 0. 0. + 423 4.2200 0. 0. + 424 4.2300 0. 0. + 425 4.2400 0. 0. + 426 4.2500 0. 0. + 427 4.2600 0. 0. + 428 4.2700 0. 0. + 429 4.2800 0. 0. + 430 4.2900 0. 0. + 431 4.3000 0. 0. + 432 4.3100 0. 0. + 433 4.3200 0. 0. + 434 4.3300 0. 0. + 435 4.3400 0. 0. + 436 4.3500 0. 0. + 437 4.3600 0. 0. + 438 4.3700 0. 0. + 439 4.3800 0. 0. + 440 4.3900 0. 0. + 441 4.4000 0. 0. + 442 4.4100 0. 0. + 443 4.4200 0. 0. + 444 4.4300 0. 0. + 445 4.4400 0. 0. + 446 4.4500 0. 0. + 447 4.4600 0. 0. + 448 4.4700 0. 0. + 449 4.4800 0. 0. + 450 4.4900 0. 0. + 451 4.5000 0. 0. + 452 4.5100 0. 0. + 453 4.5200 0. 0. + 454 4.5300 0. 0. + 455 4.5400 0. 0. + 456 4.5500 0. 0. + 457 4.5600 0. 0. + 458 4.5700 0. 0. + 459 4.5800 0. 0. + 460 4.5900 0. 0. + 461 4.6000 0. 0. + 462 4.6100 0. 0. + 463 4.6200 0. 0. + 464 4.6300 0. 0. + 465 4.6400 0. 0. + 466 4.6500 0. 0. + 467 4.6600 0. 0. + 468 4.6700 0. 0. + 469 4.6800 0. 0. + 470 4.6900 0. 0. + 471 4.7000 0. 0. + 472 4.7100 0. 0. + 473 4.7200 0. 0. + 474 4.7300 0. 0. + 475 4.7400 0. 0. + 476 4.7500 0. 0. + 477 4.7600 0. 0. + 478 4.7700 0. 0. + 479 4.7800 0. 0. + 480 4.7900 0. 0. + 481 4.8000 0. 0. + 482 4.8100 0. 0. + 483 4.8200 0. 0. + 484 4.8300 0. 0. + 485 4.8400 0. 0. + 486 4.8500 0. 0. + 487 4.8600 0. 0. + 488 4.8700 0. 0. + 489 4.8800 0. 0. + 490 4.8900 0. 0. + 491 4.9000 0. 0. + 492 4.9100 0. 0. + 493 4.9200 0. 0. + 494 4.9300 0. 0. + 495 4.9400 0. 0. + 496 4.9500 0. 0. + 497 4.9600 0. 0. + 498 4.9700 0. 0. + 499 4.9800 0. 0. + 500 4.9900 0. 0. + 501 5.0000 0. 0. + 502 5.0100 0. 0. + 503 5.0200 0. 0. + 504 5.0300 0. 0. + 505 5.0400 0. 0. + 506 5.0500 0. 0. + 507 5.0600 0. 0. + 508 5.0700 0. 0. + 509 5.0800 0. 0. + 510 5.0900 0. 0. + 511 5.1000 0. 0. + 512 5.1100 0. 0. + 513 5.1200 0. 0. + 514 5.1300 0. 0. + 515 5.1400 0. 0. + 516 5.1500 0. 0. + 517 5.1600 0. 0. + 518 5.1700 0. 0. + 519 5.1800 0. 0. + 520 5.1900 0. 0. + 521 5.2000 0. 0. + 522 5.2100 0. 0. + 523 5.2200 0. 0. + 524 5.2300 0. 0. + 525 5.2400 0. 0. + 526 5.2500 0. 0. + 527 5.2600 0. 0. + 528 5.2700 0. 0. + 529 5.2800 0. 0. + 530 5.2900 0. 0. + 531 5.3000 0. 0. + 532 5.3100 0. 0. + 533 5.3200 0. 0. + 534 5.3300 0. 0. + 535 5.3400 0. 0. + 536 5.3500 0. 0. + 537 5.3600 0. 0. + 538 5.3700 0. 0. + 539 5.3800 0. 0. + 540 5.3900 0. 0. + 541 5.4000 0. 0. + 542 5.4100 0. 0. + 543 5.4200 0. 0. + 544 5.4300 0. 0. + 545 5.4400 0. 0. + 546 5.4500 0. 0. + 547 5.4600 0. 0. + 548 5.4700 0. 0. + 549 5.4800 0. 0. + 550 5.4900 0. 0. + 551 5.5000 0. 0. + 552 5.5100 0. 0. + 553 5.5200 0. 0. + 554 5.5300 0. 0. + 555 5.5400 0. 0. + 556 5.5500 0. 0. + 557 5.5600 0. 0. + 558 5.5700 0. 0. + 559 5.5800 0. 0. + 560 5.5900 0. 0. + 561 5.6000 0. 0. + 562 5.6100 0. 0. + 563 5.6200 0. 0. + 564 5.6300 0. 0. + 565 5.6400 0. 0. + 566 5.6500 0. 0. + 567 5.6600 0. 0. + 568 5.6700 0. 0. + 569 5.6800 0. 0. + 570 5.6900 0. 0. + 571 5.7000 0. 0. + 572 5.7100 0. 0. + 573 5.7200 0. 0. + 574 5.7300 0. 0. + 575 5.7400 0. 0. + 576 5.7500 0. 0. + 577 5.7600 0. 0. + 578 5.7700 0. 0. + 579 5.7800 0. 0. + 580 5.7900 0. 0. + 581 5.8000 0. 0. + 582 5.8100 0. 0. + 583 5.8200 0. 0. + 584 5.8300 0. 0. + 585 5.8400 0. 0. + 586 5.8500 0. 0. + 587 5.8600 0. 0. + 588 5.8700 0. 0. + 589 5.8800 0. 0. + 590 5.8900 0. 0. + 591 5.9000 0. 0. + 592 5.9100 0. 0. + 593 5.9200 0. 0. + 594 5.9300 0. 0. + 595 5.9400 0. 0. + 596 5.9500 0. 0. + 597 5.9600 0. 0. + 598 5.9700 0. 0. + 599 5.9800 0. 0. + 600 5.9900 0. 0. + 1 2.0252822697396E+00 3.7854215469311E-01 + 1 0.0000000000000E+00 3.5192408882889E-09 -2.8668541776633E-09 + 2 1.0000000000000E-02 2.5161059672502E-04 -4.6742789304119E-04 + 3 2.0000000000000E-02 9.9865782344347E-04 -1.8622047231846E-03 + 4 3.0000000000000E-02 2.2179236096426E-03 -4.1619227322192E-03 + 5 4.0000000000000E-02 3.8711612651851E-03 -7.3296100120759E-03 + 6 5.0000000000000E-02 5.9057637460695E-03 -1.1314286436412E-02 + 7 6.0000000000000E-02 8.2556855727425E-03 -1.6051730840245E-02 + 8 7.0000000000000E-02 1.0842604971830E-02 -2.1465448506370E-02 + 9 8.0000000000000E-02 1.3577309292921E-02 -2.7467825150430E-02 + 10 9.0000000000000E-02 1.6361283465063E-02 -3.3961450919219E-02 + 11 1.0000000000000E-01 1.9088478248363E-02 -4.0840595466017E-02 + 12 1.1000000000000E-01 2.1647232345852E-02 -4.7992812976321E-02 + 13 1.2000000000000E-01 2.3922320107120E-02 -5.5300654117640E-02 + 14 1.3000000000000E-01 2.5797094610452E-02 -6.2643460304570E-02 + 15 1.4000000000000E-01 2.7155694381738E-02 -6.9899214427270E-02 + 16 1.5000000000000E-01 2.7885280918135E-02 -7.6946421305477E-02 + 17 1.6000000000000E-01 2.7878273547995E-02 -8.3665990614220E-02 + 18 1.7000000000000E-01 2.7034547986082E-02 -8.9943094889061E-02 + 19 1.8000000000000E-01 2.5263565237922E-02 -9.5668975461157E-02 + 20 1.9000000000000E-01 2.2486398266713E-02 -1.0074266979300E-01 + 21 2.0000000000000E-01 1.8637625051628E-02 -1.0507263467707E-01 + 22 2.1000000000000E-01 1.3667058322520E-02 -1.0857824110936E-01 + 23 2.2000000000000E-01 7.5412843318327E-03 -1.1119111834026E-01 + 24 2.3000000000000E-01 2.4498549343067E-04 -1.1285632661494E-01 + 25 2.4000000000000E-01 -8.2179754522273E-03 -1.1353334041716E-01 + 26 2.5000000000000E-01 -1.7823728933435E-02 -1.1319682659510E-01 + 27 2.6000000000000E-01 -2.8527845453814E-02 -1.1183720453966E-01 + 28 2.7000000000000E-01 -4.0265067987568E-02 -1.0946097856956E-01 + 29 2.8000000000000E-01 -5.2949338079220E-02 -1.0609083581147E-01 + 30 2.9000000000000E-01 -6.6474119864881E-02 -1.0176550610738E-01 + 31 3.0000000000000E-01 -8.0713022149761E-02 -9.6539383789708E-02 + 32 3.1000000000000E-01 -9.5520714565304E-02 -9.0481914494603E-02 + 33 3.2000000000000E-01 -1.1073412974428E-01 -8.3676753488510E-02 + 34 3.3000000000000E-01 -1.2617393944864E-01 -7.6220705218914E-02 + 35 3.4000000000000E-01 -1.4164628871717E-01 -6.8222456921831E-02 + 36 3.5000000000000E-01 -1.5694476842033E-01 -5.9801122083963E-02 + 37 3.6000000000000E-01 -1.7185260316943E-01 -5.1084612325116E-02 + 38 3.7000000000000E-01 -1.8614502837245E-01 -4.2207858798197E-02 + 39 3.8000000000000E-01 -1.9959182740464E-01 -3.3310906464175E-02 + 40 3.9000000000000E-01 -2.1195999740719E-01 -2.4536906556018E-02 + 41 4.0000000000000E-01 -2.2301651017702E-01 -1.6030034170428E-02 + 42 4.1000000000000E-01 -2.3253113299460E-01 -7.9333591956754E-03 + 43 4.2000000000000E-01 -2.4027927307890E-01 -3.8669967844523E-04 + 44 4.3000000000000E-01 -2.4604480867715E-01 6.4755127614856E-03 + 45 4.4000000000000E-01 -2.4962286960361E-01 1.2526325752306E-02 + 46 4.5000000000000E-01 -2.5082253034214E-01 1.7648287804730E-02 + 47 4.6000000000000E-01 -2.4946937962016E-01 2.1735370032625E-02 + 48 4.7000000000000E-01 -2.4540793163989E-01 2.4694760320779E-02 + 49 4.8000000000000E-01 -2.3850384590186E-01 2.6448503771036E-02 + 50 4.9000000000000E-01 -2.2864592475575E-01 2.6934965092674E-02 + 51 5.0000000000000E-01 -2.1574786043820E-01 2.6110090779802E-02 + 52 5.1000000000000E-01 -1.9974970637430E-01 2.3948451411019E-02 + 53 5.2000000000000E-01 -1.8061905089160E-01 2.0444047183362E-02 + 54 5.3000000000000E-01 -1.5835187518027E-01 1.5610862818542E-02 + 55 5.4000000000000E-01 -1.3297308128446E-01 9.4831612162033E-03 + 56 5.5000000000000E-01 -1.0453668007707E-01 2.1155086344941E-03 + 57 5.6000000000000E-01 -7.3125633499344E-02 -6.4174722910978E-03 + 58 5.7000000000000E-01 -3.8851349783511E-02 -1.6021621770399E-02 + 59 5.8000000000000E-01 -1.8528348614068E-03 -2.6584030761473E-02 + 60 5.9000000000000E-01 3.7704492361853E-02 -3.7974090368325E-02 + 61 6.0000000000000E-01 7.9630308782664E-02 -5.0044791988226E-02 + 62 6.1000000000000E-01 1.2371120355456E-01 -6.2634264016313E-02 + 63 6.2000000000000E-01 1.6971278175900E-01 -7.5567527626511E-02 + 64 6.3000000000000E-01 2.1738203096579E-01 -8.8658451062811E-02 + 65 6.4000000000000E-01 2.6644992278769E-01 -1.0171187903543E-01 + 66 6.5000000000000E-01 3.1663421830214E-01 -1.1452591126194E-01 + 67 6.6000000000000E-01 3.6764244336473E-01 -1.2689430195984E-01 + 68 6.7000000000000E-01 4.1917499741257E-01 -1.3860895021608E-01 + 69 6.8000000000000E-01 4.7092835738675E-01 -1.4946244965819E-01 + 70 6.9000000000000E-01 5.2259833691915E-01 -1.5925066475370E-01 + 71 7.0000000000000E-01 5.7388335995299E-01 -1.6777530038706E-01 + 72 7.1000000000000E-01 6.2448770751468E-01 -1.7484643111791E-01 + 73 7.2000000000000E-01 6.7412469643592E-01 -1.8028495671897E-01 + 74 7.3000000000000E-01 7.2251974944185E-01 -1.8392495122600E-01 + 75 7.4000000000000E-01 7.6941331716943E-01 -1.8561587380156E-01 + 76 7.5000000000000E-01 8.1456361434796E-01 -1.8522461120910E-01 + 77 7.6000000000000E-01 8.5774913454328E-01 -1.8263732359661E-01 + 78 7.7000000000000E-01 8.9877091051284E-01 -1.7776106757937E-01 + 79 7.8000000000000E-01 9.3745449031090E-01 -1.7052517326207E-01 + 80 7.9000000000000E-01 9.7365160278241E-01 -1.6088235481979E-01 + 81 8.0000000000000E-01 1.0072414899502E+00 -1.4880953752987E-01 + 82 8.1000000000000E-01 1.0381318879833E+00 -1.3430838767091E-01 + 83 8.2000000000000E-01 1.0662596428847E+00 -1.1740553543922E-01 + 84 8.3000000000000E-01 1.0915909516950E+00 -9.8152484928225E-02 + 85 8.4000000000000E-01 1.1141212248228E+00 -7.6625209225166E-02 + 86 8.5000000000000E-01 1.1338745700094E+00 -5.2923432749532E-02 + 87 8.6000000000000E-01 1.1509029033702E+00 -2.7169607037882E-02 + 88 8.7000000000000E-01 1.1652846978415E+00 4.9240978352701E-04 + 89 8.8000000000000E-01 1.1771233841593E+00 2.9898955655427E-02 + 90 8.9000000000000E-01 1.1865454241252E+00 6.0868431394778E-02 + 91 9.0000000000000E-01 1.1936980803236E+00 9.3203410083351E-02 + 92 9.1000000000000E-01 1.1987469105784E+00 1.2669296411172E-01 + 93 9.2000000000000E-01 1.2018730192313E+00 1.6111518189483E-01 + 94 9.3000000000000E-01 1.2032701007194E+00 1.9623984354821E-01 + 95 9.4000000000000E-01 1.2031413139028E+00 2.3183122245750E-01 + 96 9.5000000000000E-01 1.2016960280798E+00 2.6765097772194E-01 + 97 9.6000000000000E-01 1.1991464836076E+00 3.0346110093278E-01 + 98 9.7000000000000E-01 1.1957044114868E+00 3.3902687968433E-01 + 99 9.8000000000000E-01 1.1915776571416E+00 3.7411983962539E-01 + 100 9.9000000000000E-01 1.1869668539259E+00 4.0852062675395E-01 + 101 1.0000000000000E+00 1.1820621915934E+00 4.4202179204497E-01 + 102 1.0100000000000E+00 1.1770403240965E+00 4.7443044137597E-01 + 103 1.0200000000000E+00 1.1720614596156E+00 5.0557071507614E-01 + 104 1.0300000000000E+00 1.1672666736999E+00 5.3528606325410E-01 + 105 1.0400000000000E+00 1.1627754838283E+00 5.6344128533888E-01 + 106 1.0500000000000E+00 1.1586837206161E+00 5.8992430497694E-01 + 107 1.0600000000000E+00 1.1550617273218E+00 6.1464765452994E-01 + 108 1.0700000000000E+00 1.1519529153104E+00 6.3754964687542E-01 + 109 1.0800000000000E+00 1.1493726987224E+00 6.5859521599882E-01 + 110 1.0900000000000E+00 1.1473078268723E+00 6.7777641191021E-01 + 111 1.1000000000000E+00 1.1457161278768E+00 6.9511253970310E-01 + 112 1.1100000000000E+00 1.1445266717827E+00 7.1064993701819E-01 + 113 1.1200000000000E+00 1.1436403560726E+00 7.2446138874244E-01 + 114 1.1300000000000E+00 1.1429309109495E+00 7.3664518240423E-01 + 115 1.1400000000000E+00 1.1422463163121E+00 7.4732381235056E-01 + 116 1.1500000000000E+00 1.1414106168820E+00 7.5664234537420E-01 + 117 1.1600000000000E+00 1.1402261166304E+00 7.6476646491303E-01 + 118 1.1700000000000E+00 1.1384759285133E+00 7.7188021523975E-01 + 119 1.1800000000000E+00 1.1359268506497E+00 7.7818347112162E-01 + 120 1.1900000000000E+00 1.1323325355253E+00 7.8388916221289E-01 + 121 1.2000000000000E+00 1.1274369146150E+00 7.8922028490413E-01 + 122 1.2100000000000E+00 1.1209778370947E+00 7.9440673742095E-01 + 123 1.2200000000000E+00 1.1126908780392E+00 7.9968201663914E-01 + 124 1.2300000000000E+00 1.1023132687962E+00 8.0527981727843E-01 + 125 1.2400000000000E+00 1.0895879000655E+00 8.1143057586462E-01 + 126 1.2500000000000E+00 1.0742673466654E+00 8.1835800305473E-01 + 127 1.2600000000000E+00 1.0561178620466E+00 8.2627564859578E-01 + 128 1.2700000000000E+00 1.0349232903340E+00 8.3538354331968E-01 + 129 1.2800000000000E+00 1.0104888440525E+00 8.4586496215210E-01 + 130 1.2900000000000E+00 9.8264469671770E-01 8.5788335114711E-01 + 131 1.3000000000000E+00 9.5124934115110E-01 8.7157946003532E-01 + 132 1.3100000000000E+00 9.1619266668700E-01 8.8706871972600E-01 + 133 1.3200000000000E+00 8.7739871134190E-01 9.0443890165578E-01 + 134 1.3300000000000E+00 8.3482804852123E-01 9.2374809282378E-01 + 135 1.3400000000000E+00 7.8847977186185E-01 9.4502301686964E-01 + 136 1.3500000000000E+00 7.3839304633482E-01 9.6825772764703E-01 + 137 1.3600000000000E+00 6.8464819868518E-01 9.9341269748984E-01 + 138 1.3700000000000E+00 6.2736732565523E-01 1.0204143177659E+00 + 139 1.3800000000000E+00 5.6671440408884E-01 1.0491548244817E+00 + 140 1.3900000000000E+00 5.0289489295456E-01 1.0794926566356E+00 + 141 1.4000000000000E+00 4.3615482340259E-01 1.1112532498379E+00 + 142 1.4100000000000E+00 3.6677937922619E-01 1.1442302624066E+00 + 143 1.4200000000000E+00 2.9509097631907E-01 1.1781872258599E+00 + 144 1.4300000000000E+00 2.2144685593879E-01 1.2128596064668E+00 + 145 1.4400000000000E+00 1.4623621268450E-01 1.2479572593542E+00 + 146 1.4500000000000E+00 6.9876883965658E-02 1.2831672517157E+00 + 147 1.4600000000000E+00 -7.1883665937190E-03 1.3181570268917E+00 + 148 1.4700000000000E+00 -8.4495934109491E-02 1.3525778766616E+00 + 149 1.4800000000000E+00 -1.6156578314722E-01 1.3860686849806E+00 + 150 1.4900000000000E+00 -2.3790613716809E-01 1.4182599026983E+00 + 151 1.5000000000000E+00 -3.1301839579664E-01 1.4487777095409E+00 + 152 1.5100000000000E+00 -3.8640222568218E-01 1.4772483168947E+00 + 153 1.5200000000000E+00 -4.5756076802719E-01 1.5033023626933E+00 + 154 1.5300000000000E+00 -5.2600590381452E-01 1.5265793480492E+00 + 155 1.5400000000000E+00 -5.9126351641844E-01 1.5467320641935E+00 + 156 1.5500000000000E+00 -6.5287869063882E-01 1.5634309578062E+00 + 157 1.5600000000000E+00 -7.1042078727687E-01 1.5763683829572E+00 + 158 1.5700000000000E+00 -7.6348833317442E-01 1.5852626886273E+00 + 159 1.5800000000000E+00 -8.1171366816437E-01 1.5898620921410E+00 + 160 1.5900000000000E+00 -8.5476729261153E-01 1.5899482907999E+00 + 161 1.6000000000000E+00 -8.9236186214186E-01 1.5853397665502E+00 + 162 1.6100000000000E+00 -9.2425577973096E-01 1.5758947416050E+00 + 163 1.6200000000000E+00 -9.5025633951191E-01 1.5615137465584E+00 + 164 1.6300000000000E+00 -9.7022238142921E-01 1.5421417666258E+00 + 165 1.6400000000000E+00 -9.8406642112848E-01 1.5177699361599E+00 + 166 1.6500000000000E+00 -9.9175622522692E-01 1.4884367565244E+00 + 167 1.6600000000000E+00 -9.9331580822361E-01 1.4542288176325E+00 + 168 1.6700000000000E+00 -9.8882583376341E-01 1.4152810089759E+00 + 169 1.6800000000000E+00 -9.7842340966356E-01 1.3717762116816E+00 + 170 1.6900000000000E+00 -9.6230127297789E-01 1.3239444689856E+00 + 171 1.7000000000000E+00 -9.4070636832662E-01 1.2720616384397E+00 + 172 1.7100000000000E+00 -9.1393782967989E-01 1.2164475350868E+00 + 173 1.7200000000000E+00 -8.8234438266779E-01 1.1574635807000E+00 + 174 1.7300000000000E+00 -8.4632119121563E-01 1.0955099798940E+00 + 175 1.7400000000000E+00 -8.0630617879186E-01 1.0310224494310E+00 + 176 1.7500000000000E+00 -7.6277586073492E-01 9.6446853228353E-01 + 177 1.7600000000000E+00 -7.1624072989748E-01 8.9634353291696E-01 + 178 1.7700000000000E+00 -6.6724024318180E-01 8.2716611476997E-01 + 179 1.7800000000000E+00 -6.1633746133891E-01 7.5747360497771E-01 + 180 1.7900000000000E+00 -5.6411339861788E-01 6.8781705494319E-01 + 181 1.8000000000000E+00 -5.1116114245251E-01 6.1875610847059E-01 + 182 1.8100000000000E+00 -4.5807980624056E-01 5.5085373138829E-01 + 183 1.8200000000000E+00 -4.0546837678240E-01 4.8467085128566E-01 + 184 1.8300000000000E+00 -3.5391955582456E-01 4.2076102485343E-01 + 185 1.8400000000000E+00 -3.0401353002782E-01 3.5966487612878E-01 + 186 1.8500000000000E+00 -2.5631187752900E-01 3.0190461594386E-01 + 187 1.8600000000000E+00 -2.1135381630777E-01 2.4798167459996E-01 + 188 1.8700000000000E+00 -1.6965049781578E-01 1.9837131518899E-01 + 189 1.8800000000000E+00 -1.3167245017664E-01 1.5350792134018E-01 + 190 1.8900000000000E+00 -9.7849074849526E-02 1.1378786022816E-01 + 191 1.9000000000000E+00 -6.8564234590286E-02 7.9565667633433E-02 + 192 1.9100000000000E+00 -4.4152243907078E-02 5.1150583225683E-02 + 193 1.9200000000000E+00 -2.4902826628267E-02 2.8813302764518E-02 + 194 1.9300000000000E+00 -1.0976118325706E-02 1.2688635723805E-02 + 195 1.9400000000000E+00 -2.7485814407191E-03 3.1758001975503E-03 + 196 1.9500000000000E+00 2.6288052426677E-05 -3.0443901718058E-05 + 197 1.9600000000000E+00 4.8351689568342E-05 -5.5848044296363E-05 + 198 1.9700 -0. 0. + 199 1.9800 0. -0. + 200 1.9900 0. -0. + 201 2.0000 0. 0. + 202 2.0100 0. 0. + 203 2.0200 0. 0. + 204 2.0300 0. 0. + 205 2.0400 0. 0. + 206 2.0500 0. 0. + 207 2.0600 0. 0. + 208 2.0700 0. 0. + 209 2.0800 0. 0. + 210 2.0900 0. 0. + 211 2.1000 0. 0. + 212 2.1100 0. 0. + 213 2.1200 0. 0. + 214 2.1300 0. 0. + 215 2.1400 0. 0. + 216 2.1500 0. 0. + 217 2.1600 0. 0. + 218 2.1700 0. 0. + 219 2.1800 0. 0. + 220 2.1900 0. 0. + 221 2.2000 0. 0. + 222 2.2100 0. 0. + 223 2.2200 0. 0. + 224 2.2300 0. 0. + 225 2.2400 0. 0. + 226 2.2500 0. 0. + 227 2.2600 0. 0. + 228 2.2700 0. 0. + 229 2.2800 0. 0. + 230 2.2900 0. 0. + 231 2.3000 0. 0. + 232 2.3100 0. 0. + 233 2.3200 0. 0. + 234 2.3300 0. 0. + 235 2.3400 0. 0. + 236 2.3500 0. 0. + 237 2.3600 0. 0. + 238 2.3700 0. 0. + 239 2.3800 0. 0. + 240 2.3900 0. 0. + 241 2.4000 0. 0. + 242 2.4100 0. 0. + 243 2.4200 0. 0. + 244 2.4300 0. 0. + 245 2.4400 0. 0. + 246 2.4500 0. 0. + 247 2.4600 0. 0. + 248 2.4700 0. 0. + 249 2.4800 0. 0. + 250 2.4900 0. 0. + 251 2.5000 0. 0. + 252 2.5100 0. 0. + 253 2.5200 0. 0. + 254 2.5300 0. 0. + 255 2.5400 0. 0. + 256 2.5500 0. 0. + 257 2.5600 0. 0. + 258 2.5700 0. 0. + 259 2.5800 0. 0. + 260 2.5900 0. 0. + 261 2.6000 0. 0. + 262 2.6100 0. 0. + 263 2.6200 0. 0. + 264 2.6300 0. 0. + 265 2.6400 0. 0. + 266 2.6500 0. 0. + 267 2.6600 0. 0. + 268 2.6700 0. 0. + 269 2.6800 0. 0. + 270 2.6900 0. 0. + 271 2.7000 0. 0. + 272 2.7100 0. 0. + 273 2.7200 0. 0. + 274 2.7300 0. 0. + 275 2.7400 0. 0. + 276 2.7500 0. 0. + 277 2.7600 0. 0. + 278 2.7700 0. 0. + 279 2.7800 0. 0. + 280 2.7900 0. 0. + 281 2.8000 0. 0. + 282 2.8100 0. 0. + 283 2.8200 0. 0. + 284 2.8300 0. 0. + 285 2.8400 0. 0. + 286 2.8500 0. 0. + 287 2.8600 0. 0. + 288 2.8700 0. 0. + 289 2.8800 0. 0. + 290 2.8900 0. 0. + 291 2.9000 0. 0. + 292 2.9100 0. 0. + 293 2.9200 0. 0. + 294 2.9300 0. 0. + 295 2.9400 0. 0. + 296 2.9500 0. 0. + 297 2.9600 0. 0. + 298 2.9700 0. 0. + 299 2.9800 0. 0. + 300 2.9900 0. 0. + 301 3.0000 0. 0. + 302 3.0100 0. 0. + 303 3.0200 0. 0. + 304 3.0300 0. 0. + 305 3.0400 0. 0. + 306 3.0500 0. 0. + 307 3.0600 0. 0. + 308 3.0700 0. 0. + 309 3.0800 0. 0. + 310 3.0900 0. 0. + 311 3.1000 0. 0. + 312 3.1100 0. 0. + 313 3.1200 0. 0. + 314 3.1300 0. 0. + 315 3.1400 0. 0. + 316 3.1500 0. 0. + 317 3.1600 0. 0. + 318 3.1700 0. 0. + 319 3.1800 0. 0. + 320 3.1900 0. 0. + 321 3.2000 0. 0. + 322 3.2100 0. 0. + 323 3.2200 0. 0. + 324 3.2300 0. 0. + 325 3.2400 0. 0. + 326 3.2500 0. 0. + 327 3.2600 0. 0. + 328 3.2700 0. 0. + 329 3.2800 0. 0. + 330 3.2900 0. 0. + 331 3.3000 0. 0. + 332 3.3100 0. 0. + 333 3.3200 0. 0. + 334 3.3300 0. 0. + 335 3.3400 0. 0. + 336 3.3500 0. 0. + 337 3.3600 0. 0. + 338 3.3700 0. 0. + 339 3.3800 0. 0. + 340 3.3900 0. 0. + 341 3.4000 0. 0. + 342 3.4100 0. 0. + 343 3.4200 0. 0. + 344 3.4300 0. 0. + 345 3.4400 0. 0. + 346 3.4500 0. 0. + 347 3.4600 0. 0. + 348 3.4700 0. 0. + 349 3.4800 0. 0. + 350 3.4900 0. 0. + 351 3.5000 0. 0. + 352 3.5100 0. 0. + 353 3.5200 0. 0. + 354 3.5300 0. 0. + 355 3.5400 0. 0. + 356 3.5500 0. 0. + 357 3.5600 0. 0. + 358 3.5700 0. 0. + 359 3.5800 0. 0. + 360 3.5900 0. 0. + 361 3.6000 0. 0. + 362 3.6100 0. 0. + 363 3.6200 0. 0. + 364 3.6300 0. 0. + 365 3.6400 0. 0. + 366 3.6500 0. 0. + 367 3.6600 0. 0. + 368 3.6700 0. 0. + 369 3.6800 0. 0. + 370 3.6900 0. 0. + 371 3.7000 0. 0. + 372 3.7100 0. 0. + 373 3.7200 0. 0. + 374 3.7300 0. 0. + 375 3.7400 0. 0. + 376 3.7500 0. 0. + 377 3.7600 0. 0. + 378 3.7700 0. 0. + 379 3.7800 0. 0. + 380 3.7900 0. 0. + 381 3.8000 0. 0. + 382 3.8100 0. 0. + 383 3.8200 0. 0. + 384 3.8300 0. 0. + 385 3.8400 0. 0. + 386 3.8500 0. 0. + 387 3.8600 0. 0. + 388 3.8700 0. 0. + 389 3.8800 0. 0. + 390 3.8900 0. 0. + 391 3.9000 0. 0. + 392 3.9100 0. 0. + 393 3.9200 0. 0. + 394 3.9300 0. 0. + 395 3.9400 0. 0. + 396 3.9500 0. 0. + 397 3.9600 0. 0. + 398 3.9700 0. 0. + 399 3.9800 0. 0. + 400 3.9900 0. 0. + 401 4.0000 0. 0. + 402 4.0100 0. 0. + 403 4.0200 0. 0. + 404 4.0300 0. 0. + 405 4.0400 0. 0. + 406 4.0500 0. 0. + 407 4.0600 0. 0. + 408 4.0700 0. 0. + 409 4.0800 0. 0. + 410 4.0900 0. 0. + 411 4.1000 0. 0. + 412 4.1100 0. 0. + 413 4.1200 0. 0. + 414 4.1300 0. 0. + 415 4.1400 0. 0. + 416 4.1500 0. 0. + 417 4.1600 0. 0. + 418 4.1700 0. 0. + 419 4.1800 0. 0. + 420 4.1900 0. 0. + 421 4.2000 0. 0. + 422 4.2100 0. 0. + 423 4.2200 0. 0. + 424 4.2300 0. 0. + 425 4.2400 0. 0. + 426 4.2500 0. 0. + 427 4.2600 0. 0. + 428 4.2700 0. 0. + 429 4.2800 0. 0. + 430 4.2900 0. 0. + 431 4.3000 0. 0. + 432 4.3100 0. 0. + 433 4.3200 0. 0. + 434 4.3300 0. 0. + 435 4.3400 0. 0. + 436 4.3500 0. 0. + 437 4.3600 0. 0. + 438 4.3700 0. 0. + 439 4.3800 0. 0. + 440 4.3900 0. 0. + 441 4.4000 0. 0. + 442 4.4100 0. 0. + 443 4.4200 0. 0. + 444 4.4300 0. 0. + 445 4.4400 0. 0. + 446 4.4500 0. 0. + 447 4.4600 0. 0. + 448 4.4700 0. 0. + 449 4.4800 0. 0. + 450 4.4900 0. 0. + 451 4.5000 0. 0. + 452 4.5100 0. 0. + 453 4.5200 0. 0. + 454 4.5300 0. 0. + 455 4.5400 0. 0. + 456 4.5500 0. 0. + 457 4.5600 0. 0. + 458 4.5700 0. 0. + 459 4.5800 0. 0. + 460 4.5900 0. 0. + 461 4.6000 0. 0. + 462 4.6100 0. 0. + 463 4.6200 0. 0. + 464 4.6300 0. 0. + 465 4.6400 0. 0. + 466 4.6500 0. 0. + 467 4.6600 0. 0. + 468 4.6700 0. 0. + 469 4.6800 0. 0. + 470 4.6900 0. 0. + 471 4.7000 0. 0. + 472 4.7100 0. 0. + 473 4.7200 0. 0. + 474 4.7300 0. 0. + 475 4.7400 0. 0. + 476 4.7500 0. 0. + 477 4.7600 0. 0. + 478 4.7700 0. 0. + 479 4.7800 0. 0. + 480 4.7900 0. 0. + 481 4.8000 0. 0. + 482 4.8100 0. 0. + 483 4.8200 0. 0. + 484 4.8300 0. 0. + 485 4.8400 0. 0. + 486 4.8500 0. 0. + 487 4.8600 0. 0. + 488 4.8700 0. 0. + 489 4.8800 0. 0. + 490 4.8900 0. 0. + 491 4.9000 0. 0. + 492 4.9100 0. 0. + 493 4.9200 0. 0. + 494 4.9300 0. 0. + 495 4.9400 0. 0. + 496 4.9500 0. 0. + 497 4.9600 0. 0. + 498 4.9700 0. 0. + 499 4.9800 0. 0. + 500 4.9900 0. 0. + 501 5.0000 0. 0. + 502 5.0100 0. 0. + 503 5.0200 0. 0. + 504 5.0300 0. 0. + 505 5.0400 0. 0. + 506 5.0500 0. 0. + 507 5.0600 0. 0. + 508 5.0700 0. 0. + 509 5.0800 0. 0. + 510 5.0900 0. 0. + 511 5.1000 0. 0. + 512 5.1100 0. 0. + 513 5.1200 0. 0. + 514 5.1300 0. 0. + 515 5.1400 0. 0. + 516 5.1500 0. 0. + 517 5.1600 0. 0. + 518 5.1700 0. 0. + 519 5.1800 0. 0. + 520 5.1900 0. 0. + 521 5.2000 0. 0. + 522 5.2100 0. 0. + 523 5.2200 0. 0. + 524 5.2300 0. 0. + 525 5.2400 0. 0. + 526 5.2500 0. 0. + 527 5.2600 0. 0. + 528 5.2700 0. 0. + 529 5.2800 0. 0. + 530 5.2900 0. 0. + 531 5.3000 0. 0. + 532 5.3100 0. 0. + 533 5.3200 0. 0. + 534 5.3300 0. 0. + 535 5.3400 0. 0. + 536 5.3500 0. 0. + 537 5.3600 0. 0. + 538 5.3700 0. 0. + 539 5.3800 0. 0. + 540 5.3900 0. 0. + 541 5.4000 0. 0. + 542 5.4100 0. 0. + 543 5.4200 0. 0. + 544 5.4300 0. 0. + 545 5.4400 0. 0. + 546 5.4500 0. 0. + 547 5.4600 0. 0. + 548 5.4700 0. 0. + 549 5.4800 0. 0. + 550 5.4900 0. 0. + 551 5.5000 0. 0. + 552 5.5100 0. 0. + 553 5.5200 0. 0. + 554 5.5300 0. 0. + 555 5.5400 0. 0. + 556 5.5500 0. 0. + 557 5.5600 0. 0. + 558 5.5700 0. 0. + 559 5.5800 0. 0. + 560 5.5900 0. 0. + 561 5.6000 0. 0. + 562 5.6100 0. 0. + 563 5.6200 0. 0. + 564 5.6300 0. 0. + 565 5.6400 0. 0. + 566 5.6500 0. 0. + 567 5.6600 0. 0. + 568 5.6700 0. 0. + 569 5.6800 0. 0. + 570 5.6900 0. 0. + 571 5.7000 0. 0. + 572 5.7100 0. 0. + 573 5.7200 0. 0. + 574 5.7300 0. 0. + 575 5.7400 0. 0. + 576 5.7500 0. 0. + 577 5.7600 0. 0. + 578 5.7700 0. 0. + 579 5.7800 0. 0. + 580 5.7900 0. 0. + 581 5.8000 0. 0. + 582 5.8100 0. 0. + 583 5.8200 0. 0. + 584 5.8300 0. 0. + 585 5.8400 0. 0. + 586 5.8500 0. 0. + 587 5.8600 0. 0. + 588 5.8700 0. 0. + 589 5.8800 0. 0. + 590 5.8900 0. 0. + 591 5.9000 0. 0. + 592 5.9100 0. 0. + 593 5.9200 0. 0. + 594 5.9300 0. 0. + 595 5.9400 0. 0. + 596 5.9500 0. 0. + 597 5.9600 0. 0. + 598 5.9700 0. 0. + 599 5.9800 0. 0. + 600 5.9900 0. 0. + 2 -2.9159785658699E+00 -4.7574726963570E-01 + 1 0.0000000000000E+00 -4.4872391479628E-10 9.6014946839550E-10 + 2 1.0000000000000E-02 1.0682717887143E-05 -2.2508883245372E-06 + 3 2.0000000000000E-02 8.5470324349640E-05 -1.8106420365262E-05 + 4 3.0000000000000E-02 2.8850934902043E-04 -6.1664894798847E-05 + 5 4.0000000000000E-02 6.8402372543789E-04 -1.4799837788900E-04 + 6 5.0000000000000E-02 1.3363389144656E-03 -2.9360598172708E-04 + 7 6.0000000000000E-02 2.3098888590982E-03 -5.1682751244006E-04 + 8 7.0000000000000E-02 3.6692005846669E-03 -8.3820542699521E-04 + 9 8.0000000000000E-02 5.4788517071846E-03 -1.2807839973802E-03 + 10 9.0000000000000E-02 7.8033966592136E-03 -1.8703357506983E-03 + 11 1.0000000000000E-01 1.0707258078248E-02 -2.6355066141221E-03 + 12 1.1000000000000E-01 1.4254580516384E-02 -3.6078727215827E-03 + 13 1.2000000000000E-01 1.8509044410200E-02 -4.8219035095550E-03 + 14 1.3000000000000E-01 2.3533639083049E-02 -6.3148275139877E-03 + 15 1.4000000000000E-01 2.9390394424398E-02 -8.1263991497761E-03 + 16 1.5000000000000E-01 3.6140071787705E-02 -1.0298566676615E-02 + 17 1.6000000000000E-01 4.3841815554186E-02 -1.2875043498086E-02 + 18 1.7000000000000E-01 5.2552767709534E-02 -1.5900786871904E-02 + 19 1.8000000000000E-01 6.2327648658168E-02 -1.9421389994648E-02 + 20 1.9000000000000E-01 7.3218308340415E-02 -2.3482395232850E-02 + 21 2.0000000000000E-01 8.5273252506636E-02 -2.8128537971474E-02 + 22 2.1000000000000E-01 9.8537149725299E-02 -3.3402932111847E-02 + 23 2.2000000000000E-01 1.1305032534601E-01 -3.9346209645917E-02 + 24 2.3000000000000E-01 1.2884824919162E-01 -4.5995627937066E-02 + 25 2.4000000000000E-01 1.4596102420559E-01 -5.3384159327851E-02 + 26 2.5000000000000E-01 1.6441288362207E-01 -6.1539578452525E-02 + 27 2.6000000000000E-01 1.8422170445049E-01 -7.0483563142115E-02 + 28 2.7000000000000E-01 2.0539854516705E-01 -8.0230825060527E-02 + 29 2.8000000000000E-01 2.2794721547990E-01 -9.0788286194397E-02 + 30 2.9000000000000E-01 2.5186388588100E-01 -1.0215431703419E-01 + 31 3.0000000000000E-01 2.7713674441562E-01 -1.1431805173012E-01 + 32 3.1000000000000E-01 3.0374570769383E-01 -1.2725879469015E-01 + 33 3.2000000000000E-01 3.3166219264028E-01 -1.4094553201726E-01 + 34 3.3000000000000E-01 3.6084895483655E-01 -1.5533655987490E-01 + 35 3.4000000000000E-01 3.9125999856193E-01 -1.7037924033839E-01 + 36 3.5000000000000E-01 4.2284056279454E-01 -1.8600989356100E-01 + 37 3.6000000000000E-01 4.5552718650548E-01 -2.0215383317774E-01 + 38 3.7000000000000E-01 4.8924785557946E-01 -2.1872554981862E-01 + 39 3.8000000000000E-01 5.2392223263775E-01 -2.3562904543471E-01 + 40 3.9000000000000E-01 5.5946196994130E-01 -2.5275831888871E-01 + 41 4.0000000000000E-01 5.9577110442784E-01 -2.6999800096087E-01 + 42 4.1000000000000E-01 6.3274653280433E-01 -2.8722413460625E-01 + 43 4.2000000000000E-01 6.7027856349201E-01 -3.0430509400699E-01 + 44 4.3000000000000E-01 7.0825154112311E-01 -3.2110263373006E-01 + 45 4.4000000000000E-01 7.4654453823189E-01 -3.3747305716063E-01 + 46 4.5000000000000E-01 7.8503210778600E-01 -3.5326849137111E-01 + 47 4.6000000000000E-01 8.2358508928167E-01 -3.6833825373666E-01 + 48 4.7000000000000E-01 8.6207146029299E-01 -3.8253029395112E-01 + 49 4.8000000000000E-01 9.0035722463604E-01 -3.9569269366181E-01 + 50 4.9000000000000E-01 9.3830732769326E-01 -4.0767520475107E-01 + 51 5.0000000000000E-01 9.7578658895445E-01 -4.1833080636958E-01 + 52 5.1000000000000E-01 1.0126606414760E+00 -4.2751726018844E-01 + 53 5.2000000000000E-01 1.0487968677457E+00 -4.3509864299751E-01 + 54 5.3000000000000E-01 1.0840653213739E+00 -4.4094683574517E-01 + 55 5.4000000000000E-01 1.1183396241103E+00 -4.4494294839501E-01 + 56 5.5000000000000E-01 1.1514978279193E+00 -4.4697866056623E-01 + 57 5.6000000000000E-01 1.1834232322180E+00 -4.4695745882341E-01 + 58 5.7000000000000E-01 1.2140051469073E+00 -4.4479575267651E-01 + 59 5.8000000000000E-01 1.2431395924779E+00 -4.4042385283029E-01 + 60 5.9000000000000E-01 1.2707299292624E+00 -4.3378679696454E-01 + 61 6.0000000000000E-01 1.2966874088059E+00 -4.2484501030924E-01 + 62 6.1000000000000E-01 1.3209316413387E+00 -4.1357479047603E-01 + 63 6.2000000000000E-01 1.3433909744367E+00 -3.9996860838767E-01 + 64 6.3000000000000E-01 1.3640027791340E+00 -3.8403521967792E-01 + 65 6.4000000000000E-01 1.3827136409918E+00 -3.6579958357827E-01 + 66 6.5000000000000E-01 1.3994794549105E+00 -3.4530258902843E-01 + 67 6.6000000000000E-01 1.4142654237775E+00 -3.2260059050257E-01 + 68 6.7000000000000E-01 1.4270459623555E+00 -2.9776475879429E-01 + 69 6.8000000000000E-01 1.4378045091142E+00 -2.7088025470740E-01 + 70 6.9000000000000E-01 1.4465332499719E+00 -2.4204523621684E-01 + 71 7.0000000000000E-01 1.4532327591292E+00 -2.1136971215420E-01 + 72 7.1000000000000E-01 1.4579115633157E+00 -1.7897425779603E-01 + 73 7.2000000000000E-01 1.4605856368297E+00 -1.4498860985540E-01 + 74 7.3000000000000E-01 1.4612778357006E+00 -1.0955016026275E-01 + 75 7.4000000000000E-01 1.4600172801377E+00 -7.2802369740434E-02 + 76 7.5000000000000E-01 1.4568386951303E+00 -3.4893123500723E-02 + 77 7.6000000000000E-01 1.4517817196239E+00 4.0269475958820E-03 + 78 7.7000000000000E-01 1.4448901951030E+00 4.3806156412207E-02 + 79 7.8000000000000E-01 1.4362114446591E+00 8.4293435103456E-02 + 80 7.9000000000000E-01 1.4257955537057E+00 1.2533997258568E-01 + 81 8.0000000000000E-01 1.4136946634194E+00 1.6680079000165E-01 + 82 8.1000000000000E-01 1.3999622877373E+00 2.0853623103770E-01 + 83 8.2000000000000E-01 1.3846526643242E+00 2.5041334505203E-01 + 84 8.3000000000000E-01 1.3678201493568E+00 2.9230714242255E-01 + 85 8.4000000000000E-01 1.3495186652421E+00 3.3410170329079E-01 + 86 8.5000000000000E-01 1.3298012095236E+00 3.7569112294668E-01 + 87 8.6000000000000E-01 1.3087194322345E+00 4.1698027943857E-01 + 88 8.7000000000000E-01 1.2863232878409E+00 4.5788541157325E-01 + 89 8.8000000000000E-01 1.2626607667077E+00 4.9833449825484E-01 + 90 8.9000000000000E-01 1.2377777097230E+00 5.3826743306201E-01 + 91 9.0000000000000E-01 1.2117177083555E+00 5.7763599103665E-01 + 92 9.1000000000000E-01 1.1845220910133E+00 6.1640358781063E-01 + 93 9.2000000000000E-01 1.1562299951464E+00 6.5454483438503E-01 + 94 9.3000000000000E-01 1.1268785230980E+00 6.9204489405024E-01 + 95 9.4000000000000E-01 1.0965029783009E+00 7.2889865104981E-01 + 96 9.5000000000000E-01 1.0651371770388E+00 7.6510970359853E-01 + 97 9.6000000000000E-01 1.0328138296826E+00 8.0068919671998E-01 + 98 9.7000000000000E-01 9.9956498407940E-01 8.3565451302663E-01 + 99 9.8000000000000E-01 9.6542252264209E-01 8.7002784198660E-01 + 100 9.9000000000000E-01 9.3041870367797E-01 9.0383465036315E-01 + 101 1.0000000000000E+00 8.9458673661607E-01 9.3710207834566E-01 + 102 1.0100000000000E+00 8.5796138006887E-01 9.6985728737814E-01 + 103 1.0200000000000E+00 8.2057955109895E-01 1.0021257868126E+00 + 104 1.0300000000000E+00 7.8248093366990E-01 1.0339297672435E+00 + 105 1.0400000000000E+00 7.4370857405021E-01 1.0652864687040E+00 + 106 1.0500000000000E+00 7.0430945091315E-01 1.0962066118140E+00 + 107 1.0600000000000E+00 6.6433500803951E-01 1.1266929194578E+00 + 108 1.0700000000000E+00 6.2384163788042E-01 1.1567387556417E+00 + 109 1.0800000000000E+00 5.8289110477564E-01 1.1863269068435E+00 + 110 1.0900000000000E+00 5.4155089733791E-01 1.2154285294316E+00 + 111 1.1000000000000E+00 4.9989450040305E-01 1.2440022846239E+00 + 112 1.1100000000000E+00 4.5800157799388E-01 1.2719936799956E+00 + 113 1.1200000000000E+00 4.1595805994147E-01 1.2993346337718E+00 + 114 1.1300000000000E+00 3.7385612613639E-01 1.3259432750744E+00 + 115 1.1400000000000E+00 3.3179408382199E-01 1.3517239899972E+00 + 116 1.1500000000000E+00 2.8987613488055E-01 1.3765677198767E+00 + 117 1.1600000000000E+00 2.4821203166977E-01 1.4003525144795E+00 + 118 1.1700000000000E+00 2.0691662162923E-01 1.4229443390750E+00 + 119 1.1800000000000E+00 1.6610928256344E-01 1.4441981305652E+00 + 120 1.1900000000000E+00 1.2591325219751E-01 1.4639590940552E+00 + 121 1.2000000000000E+00 8.6454857275386E-02 1.4820642275106E+00 + 122 1.2100000000000E+00 4.7862649088425E-02 1.4983440585495E+00 + 123 1.2200000000000E+00 1.0266453884876E-02 1.5126245739496E+00 + 124 1.2300000000000E+00 -2.6203651934293E-02 1.5247293192453E+00 + 125 1.2400000000000E+00 -6.1418430576078E-02 1.5344816428186E+00 + 126 1.2500000000000E+00 -9.5250623104683E-02 1.5417070562483E+00 + 127 1.2600000000000E+00 -1.2757612765828E-01 1.5462356803988E+00 + 128 1.2700000000000E+00 -1.5827520122349E-01 1.5479047448284E+00 + 129 1.2800000000000E+00 -1.8723366986382E-01 1.5465611066322E+00 + 130 1.2900000000000E+00 -2.1434413180044E-01 1.5420637538190E+00 + 131 1.3000000000000E+00 -2.3950713745398E-01 1.5342862577718E+00 + 132 1.3100000000000E+00 -2.6263233048618E-01 1.5231191392883E+00 + 133 1.3200000000000E+00 -2.8363953402645E-01 1.5084721131265E+00 + 134 1.3300000000000E+00 -3.0245976663900E-01 1.4902761769153E+00 + 135 1.3400000000000E+00 -3.1903617317472E-01 1.4684855117032E+00 + 136 1.3500000000000E+00 -3.3332485645399E-01 1.4430791633149E+00 + 137 1.3600000000000E+00 -3.4529559673153E-01 1.4140624760212E+00 + 138 1.3700000000000E+00 -3.5493244710069E-01 1.3814682528177E+00 + 139 1.3800000000000E+00 -3.6223419437208E-01 1.3453576197661E+00 + 140 1.3900000000000E+00 -3.6721467651105E-01 1.3058205753930E+00 + 141 1.4000000000000E+00 -3.6990294939913E-01 1.2629762099593E+00 + 142 1.4100000000000E+00 -3.7034329750797E-01 1.2169725835484E+00 + 143 1.4200000000000E+00 -3.6859508497753E-01 1.1679862562191E+00 + 144 1.4300000000000E+00 -3.6473244557915E-01 1.1162214679468E+00 + 145 1.4400000000000E+00 -3.5884381208238E-01 1.0619089706573E+00 + 146 1.4500000000000E+00 -3.5103128758999E-01 1.0053045192359E+00 + 147 1.4600000000000E+00 -3.4140986347007E-01 9.4668703300792E-01 + 148 1.4700000000000E+00 -3.3010649051906E-01 8.8635644365220E-01 + 149 1.4800000000000E+00 -3.1725901194828E-01 8.2463124985668E-01 + 150 1.4900000000000E+00 -3.0301496865087E-01 7.6184580315361E-01 + 151 1.5000000000000E+00 -2.8753028895810E-01 6.9834735323248E-01 + 152 1.5100000000000E+00 -2.7096787670350E-01 6.3449288456187E-01 + 153 1.5200000000000E+00 -2.5349611286260E-01 5.7064577931313E-01 + 154 1.5300000000000E+00 -2.3528728730319E-01 5.0717234432409E-01 + 155 1.5400000000000E+00 -2.1651597824153E-01 4.4443824211219E-01 + 156 1.5500000000000E+00 -1.9735739784541E-01 3.8280486773054E-01 + 157 1.5600000000000E+00 -1.7798572303807E-01 3.2262571451371E-01 + 158 1.5700000000000E+00 -1.5857243092754E-01 2.6424277246619E-01 + 159 1.5800000000000E+00 -1.3928465840809E-01 2.0798300318960E-01 + 160 1.5900000000000E+00 -1.2028360534946E-01 1.5415493481730E-01 + 161 1.6000000000000E+00 -1.0172300040562E-01 1.0304541942773E-01 + 162 1.6100000000000E+00 -8.3747647840742E-02 5.4916593849292E-02 + 163 1.6200000000000E+00 -6.6492072892564E-02 1.0003082663661E-02 + 164 1.6300000000000E+00 -5.0079282080133E-02 -3.1490520417598E-02 + 165 1.6400000000000E+00 -3.4619653534504E-02 -6.9391859741300E-02 + 166 1.6500000000000E+00 -2.0209970888541E-02 -1.0356268399419E-01 + 167 1.6600000000000E+00 -6.9326125422759E-03 -1.3390034608900E-01 + 168 1.6700000000000E+00 5.1450937684539E-03 -1.6033891552351E-01 + 169 1.6800000000000E+00 1.5971343200500E-02 -1.8284988674460E-01 + 170 1.6900000000000E+00 2.5510147072134E-02 -2.0144247196360E-01 + 171 1.7000000000000E+00 3.3741443644969E-02 -2.1616347197014E-01 + 172 1.7100000000000E+00 4.0661025180037E-02 -2.2709672371639E-01 + 173 1.7200000000000E+00 4.6280282345407E-02 -2.3436212872176E-01 + 174 1.7300000000000E+00 5.0625769366793E-02 -2.3811427161246E-01 + 175 1.7400000000000E+00 5.3738595594019E-02 -2.3854064329135E-01 + 176 1.7500000000000E+00 5.5673651377155E-02 -2.3585948826906E-01 + 177 1.7600000000000E+00 5.6498678268280E-02 -2.3031730049017E-01 + 178 1.7700000000000E+00 5.6293195574249E-02 -2.2218599652882E-01 + 179 1.7800000000000E+00 5.5147297143536E-02 -2.1175979921637E-01 + 180 1.7900000000000E+00 5.3160333953361E-02 -1.9935186855067E-01 + 181 1.8000000000000E+00 5.0439499600931E-02 -1.8529072027811E-01 + 182 1.8100000000000E+00 4.7098336948350E-02 -1.6991647482505E-01 + 183 1.8200000000000E+00 4.3255186881937E-02 -1.5357697754005E-01 + 184 1.8300000000000E+00 3.9031574875922E-02 -1.3662384938844E-01 + 185 1.8400000000000E+00 3.4550617260957E-02 -1.1940828713632E-01 + 186 1.8500000000000E+00 2.9935070408265E-02 -1.0227613402298E-01 + 187 1.8600000000000E+00 2.5303637614343E-02 -8.5561920316439E-02 + 188 1.8700000000000E+00 2.0770306591763E-02 -6.9586075877414E-02 + 189 1.8800000000000E+00 1.6449762334267E-02 -5.4656545024692E-02 + 190 1.8900000000000E+00 1.2449531002761E-02 -4.1059344616364E-02 + 191 1.9000000000000E+00 8.8686933437633E-03 -2.9055478478775E-02 + 192 1.9100000000000E+00 5.7967295264727E-03 -1.8878152158149E-02 + 193 1.9200000000000E+00 3.3137135277579E-03 -1.0734117043229E-02 + 194 1.9300000000000E+00 1.4781230253499E-03 -4.7654269484593E-03 + 195 1.9400000000000E+00 3.7424531802422E-04 -1.2013010593677E-03 + 196 1.9500000000000E+00 -3.6454342297712E-06 1.1643231976233E-05 + 197 1.9600000000000E+00 -6.6837132764144E-06 2.1330713101699E-05 + 198 1.9700 0. -0. + 199 1.9800 -0. 0. + 200 1.9900 -0. 0. + 201 2.0000 0. 0. + 202 2.0100 0. 0. + 203 2.0200 0. 0. + 204 2.0300 0. 0. + 205 2.0400 0. 0. + 206 2.0500 0. 0. + 207 2.0600 0. 0. + 208 2.0700 0. 0. + 209 2.0800 0. 0. + 210 2.0900 0. 0. + 211 2.1000 0. 0. + 212 2.1100 0. 0. + 213 2.1200 0. 0. + 214 2.1300 0. 0. + 215 2.1400 0. 0. + 216 2.1500 0. 0. + 217 2.1600 0. 0. + 218 2.1700 0. 0. + 219 2.1800 0. 0. + 220 2.1900 0. 0. + 221 2.2000 0. 0. + 222 2.2100 0. 0. + 223 2.2200 0. 0. + 224 2.2300 0. 0. + 225 2.2400 0. 0. + 226 2.2500 0. 0. + 227 2.2600 0. 0. + 228 2.2700 0. 0. + 229 2.2800 0. 0. + 230 2.2900 0. 0. + 231 2.3000 0. 0. + 232 2.3100 0. 0. + 233 2.3200 0. 0. + 234 2.3300 0. 0. + 235 2.3400 0. 0. + 236 2.3500 0. 0. + 237 2.3600 0. 0. + 238 2.3700 0. 0. + 239 2.3800 0. 0. + 240 2.3900 0. 0. + 241 2.4000 0. 0. + 242 2.4100 0. 0. + 243 2.4200 0. 0. + 244 2.4300 0. 0. + 245 2.4400 0. 0. + 246 2.4500 0. 0. + 247 2.4600 0. 0. + 248 2.4700 0. 0. + 249 2.4800 0. 0. + 250 2.4900 0. 0. + 251 2.5000 0. 0. + 252 2.5100 0. 0. + 253 2.5200 0. 0. + 254 2.5300 0. 0. + 255 2.5400 0. 0. + 256 2.5500 0. 0. + 257 2.5600 0. 0. + 258 2.5700 0. 0. + 259 2.5800 0. 0. + 260 2.5900 0. 0. + 261 2.6000 0. 0. + 262 2.6100 0. 0. + 263 2.6200 0. 0. + 264 2.6300 0. 0. + 265 2.6400 0. 0. + 266 2.6500 0. 0. + 267 2.6600 0. 0. + 268 2.6700 0. 0. + 269 2.6800 0. 0. + 270 2.6900 0. 0. + 271 2.7000 0. 0. + 272 2.7100 0. 0. + 273 2.7200 0. 0. + 274 2.7300 0. 0. + 275 2.7400 0. 0. + 276 2.7500 0. 0. + 277 2.7600 0. 0. + 278 2.7700 0. 0. + 279 2.7800 0. 0. + 280 2.7900 0. 0. + 281 2.8000 0. 0. + 282 2.8100 0. 0. + 283 2.8200 0. 0. + 284 2.8300 0. 0. + 285 2.8400 0. 0. + 286 2.8500 0. 0. + 287 2.8600 0. 0. + 288 2.8700 0. 0. + 289 2.8800 0. 0. + 290 2.8900 0. 0. + 291 2.9000 0. 0. + 292 2.9100 0. 0. + 293 2.9200 0. 0. + 294 2.9300 0. 0. + 295 2.9400 0. 0. + 296 2.9500 0. 0. + 297 2.9600 0. 0. + 298 2.9700 0. 0. + 299 2.9800 0. 0. + 300 2.9900 0. 0. + 301 3.0000 0. 0. + 302 3.0100 0. 0. + 303 3.0200 0. 0. + 304 3.0300 0. 0. + 305 3.0400 0. 0. + 306 3.0500 0. 0. + 307 3.0600 0. 0. + 308 3.0700 0. 0. + 309 3.0800 0. 0. + 310 3.0900 0. 0. + 311 3.1000 0. 0. + 312 3.1100 0. 0. + 313 3.1200 0. 0. + 314 3.1300 0. 0. + 315 3.1400 0. 0. + 316 3.1500 0. 0. + 317 3.1600 0. 0. + 318 3.1700 0. 0. + 319 3.1800 0. 0. + 320 3.1900 0. 0. + 321 3.2000 0. 0. + 322 3.2100 0. 0. + 323 3.2200 0. 0. + 324 3.2300 0. 0. + 325 3.2400 0. 0. + 326 3.2500 0. 0. + 327 3.2600 0. 0. + 328 3.2700 0. 0. + 329 3.2800 0. 0. + 330 3.2900 0. 0. + 331 3.3000 0. 0. + 332 3.3100 0. 0. + 333 3.3200 0. 0. + 334 3.3300 0. 0. + 335 3.3400 0. 0. + 336 3.3500 0. 0. + 337 3.3600 0. 0. + 338 3.3700 0. 0. + 339 3.3800 0. 0. + 340 3.3900 0. 0. + 341 3.4000 0. 0. + 342 3.4100 0. 0. + 343 3.4200 0. 0. + 344 3.4300 0. 0. + 345 3.4400 0. 0. + 346 3.4500 0. 0. + 347 3.4600 0. 0. + 348 3.4700 0. 0. + 349 3.4800 0. 0. + 350 3.4900 0. 0. + 351 3.5000 0. 0. + 352 3.5100 0. 0. + 353 3.5200 0. 0. + 354 3.5300 0. 0. + 355 3.5400 0. 0. + 356 3.5500 0. 0. + 357 3.5600 0. 0. + 358 3.5700 0. 0. + 359 3.5800 0. 0. + 360 3.5900 0. 0. + 361 3.6000 0. 0. + 362 3.6100 0. 0. + 363 3.6200 0. 0. + 364 3.6300 0. 0. + 365 3.6400 0. 0. + 366 3.6500 0. 0. + 367 3.6600 0. 0. + 368 3.6700 0. 0. + 369 3.6800 0. 0. + 370 3.6900 0. 0. + 371 3.7000 0. 0. + 372 3.7100 0. 0. + 373 3.7200 0. 0. + 374 3.7300 0. 0. + 375 3.7400 0. 0. + 376 3.7500 0. 0. + 377 3.7600 0. 0. + 378 3.7700 0. 0. + 379 3.7800 0. 0. + 380 3.7900 0. 0. + 381 3.8000 0. 0. + 382 3.8100 0. 0. + 383 3.8200 0. 0. + 384 3.8300 0. 0. + 385 3.8400 0. 0. + 386 3.8500 0. 0. + 387 3.8600 0. 0. + 388 3.8700 0. 0. + 389 3.8800 0. 0. + 390 3.8900 0. 0. + 391 3.9000 0. 0. + 392 3.9100 0. 0. + 393 3.9200 0. 0. + 394 3.9300 0. 0. + 395 3.9400 0. 0. + 396 3.9500 0. 0. + 397 3.9600 0. 0. + 398 3.9700 0. 0. + 399 3.9800 0. 0. + 400 3.9900 0. 0. + 401 4.0000 0. 0. + 402 4.0100 0. 0. + 403 4.0200 0. 0. + 404 4.0300 0. 0. + 405 4.0400 0. 0. + 406 4.0500 0. 0. + 407 4.0600 0. 0. + 408 4.0700 0. 0. + 409 4.0800 0. 0. + 410 4.0900 0. 0. + 411 4.1000 0. 0. + 412 4.1100 0. 0. + 413 4.1200 0. 0. + 414 4.1300 0. 0. + 415 4.1400 0. 0. + 416 4.1500 0. 0. + 417 4.1600 0. 0. + 418 4.1700 0. 0. + 419 4.1800 0. 0. + 420 4.1900 0. 0. + 421 4.2000 0. 0. + 422 4.2100 0. 0. + 423 4.2200 0. 0. + 424 4.2300 0. 0. + 425 4.2400 0. 0. + 426 4.2500 0. 0. + 427 4.2600 0. 0. + 428 4.2700 0. 0. + 429 4.2800 0. 0. + 430 4.2900 0. 0. + 431 4.3000 0. 0. + 432 4.3100 0. 0. + 433 4.3200 0. 0. + 434 4.3300 0. 0. + 435 4.3400 0. 0. + 436 4.3500 0. 0. + 437 4.3600 0. 0. + 438 4.3700 0. 0. + 439 4.3800 0. 0. + 440 4.3900 0. 0. + 441 4.4000 0. 0. + 442 4.4100 0. 0. + 443 4.4200 0. 0. + 444 4.4300 0. 0. + 445 4.4400 0. 0. + 446 4.4500 0. 0. + 447 4.4600 0. 0. + 448 4.4700 0. 0. + 449 4.4800 0. 0. + 450 4.4900 0. 0. + 451 4.5000 0. 0. + 452 4.5100 0. 0. + 453 4.5200 0. 0. + 454 4.5300 0. 0. + 455 4.5400 0. 0. + 456 4.5500 0. 0. + 457 4.5600 0. 0. + 458 4.5700 0. 0. + 459 4.5800 0. 0. + 460 4.5900 0. 0. + 461 4.6000 0. 0. + 462 4.6100 0. 0. + 463 4.6200 0. 0. + 464 4.6300 0. 0. + 465 4.6400 0. 0. + 466 4.6500 0. 0. + 467 4.6600 0. 0. + 468 4.6700 0. 0. + 469 4.6800 0. 0. + 470 4.6900 0. 0. + 471 4.7000 0. 0. + 472 4.7100 0. 0. + 473 4.7200 0. 0. + 474 4.7300 0. 0. + 475 4.7400 0. 0. + 476 4.7500 0. 0. + 477 4.7600 0. 0. + 478 4.7700 0. 0. + 479 4.7800 0. 0. + 480 4.7900 0. 0. + 481 4.8000 0. 0. + 482 4.8100 0. 0. + 483 4.8200 0. 0. + 484 4.8300 0. 0. + 485 4.8400 0. 0. + 486 4.8500 0. 0. + 487 4.8600 0. 0. + 488 4.8700 0. 0. + 489 4.8800 0. 0. + 490 4.8900 0. 0. + 491 4.9000 0. 0. + 492 4.9100 0. 0. + 493 4.9200 0. 0. + 494 4.9300 0. 0. + 495 4.9400 0. 0. + 496 4.9500 0. 0. + 497 4.9600 0. 0. + 498 4.9700 0. 0. + 499 4.9800 0. 0. + 500 4.9900 0. 0. + 501 5.0000 0. 0. + 502 5.0100 0. 0. + 503 5.0200 0. 0. + 504 5.0300 0. 0. + 505 5.0400 0. 0. + 506 5.0500 0. 0. + 507 5.0600 0. 0. + 508 5.0700 0. 0. + 509 5.0800 0. 0. + 510 5.0900 0. 0. + 511 5.1000 0. 0. + 512 5.1100 0. 0. + 513 5.1200 0. 0. + 514 5.1300 0. 0. + 515 5.1400 0. 0. + 516 5.1500 0. 0. + 517 5.1600 0. 0. + 518 5.1700 0. 0. + 519 5.1800 0. 0. + 520 5.1900 0. 0. + 521 5.2000 0. 0. + 522 5.2100 0. 0. + 523 5.2200 0. 0. + 524 5.2300 0. 0. + 525 5.2400 0. 0. + 526 5.2500 0. 0. + 527 5.2600 0. 0. + 528 5.2700 0. 0. + 529 5.2800 0. 0. + 530 5.2900 0. 0. + 531 5.3000 0. 0. + 532 5.3100 0. 0. + 533 5.3200 0. 0. + 534 5.3300 0. 0. + 535 5.3400 0. 0. + 536 5.3500 0. 0. + 537 5.3600 0. 0. + 538 5.3700 0. 0. + 539 5.3800 0. 0. + 540 5.3900 0. 0. + 541 5.4000 0. 0. + 542 5.4100 0. 0. + 543 5.4200 0. 0. + 544 5.4300 0. 0. + 545 5.4400 0. 0. + 546 5.4500 0. 0. + 547 5.4600 0. 0. + 548 5.4700 0. 0. + 549 5.4800 0. 0. + 550 5.4900 0. 0. + 551 5.5000 0. 0. + 552 5.5100 0. 0. + 553 5.5200 0. 0. + 554 5.5300 0. 0. + 555 5.5400 0. 0. + 556 5.5500 0. 0. + 557 5.5600 0. 0. + 558 5.5700 0. 0. + 559 5.5800 0. 0. + 560 5.5900 0. 0. + 561 5.6000 0. 0. + 562 5.6100 0. 0. + 563 5.6200 0. 0. + 564 5.6300 0. 0. + 565 5.6400 0. 0. + 566 5.6500 0. 0. + 567 5.6600 0. 0. + 568 5.6700 0. 0. + 569 5.6800 0. 0. + 570 5.6900 0. 0. + 571 5.7000 0. 0. + 572 5.7100 0. 0. + 573 5.7200 0. 0. + 574 5.7300 0. 0. + 575 5.7400 0. 0. + 576 5.7500 0. 0. + 577 5.7600 0. 0. + 578 5.7700 0. 0. + 579 5.7800 0. 0. + 580 5.7900 0. 0. + 581 5.8000 0. 0. + 582 5.8100 0. 0. + 583 5.8200 0. 0. + 584 5.8300 0. 0. + 585 5.8400 0. 0. + 586 5.8500 0. 0. + 587 5.8600 0. 0. + 588 5.8700 0. 0. + 589 5.8800 0. 0. + 590 5.8900 0. 0. + 591 5.9000 0. 0. + 592 5.9100 0. 0. + 593 5.9200 0. 0. + 594 5.9300 0. 0. + 595 5.9400 0. 0. + 596 5.9500 0. 0. + 597 5.9600 0. 0. + 598 5.9700 0. 0. + 599 5.9800 0. 0. + 600 5.9900 0. 0. + 4 + 1 0.0000000000000E+00 -2.7392696720782E+00 + 2 1.0000000000000E-02 -2.7392215082763E+00 + 3 2.0000000000000E-02 -2.7390768516102E+00 + 4 3.0000000000000E-02 -2.7388358333454E+00 + 5 4.0000000000000E-02 -2.7384985677445E+00 + 6 5.0000000000000E-02 -2.7380652140687E+00 + 7 6.0000000000000E-02 -2.7375359760041E+00 + 8 7.0000000000000E-02 -2.7369111008800E+00 + 9 8.0000000000000E-02 -2.7361908787147E+00 + 10 9.0000000000000E-02 -2.7353756411130E+00 + 11 1.0000000000000E-01 -2.7344657600146E+00 + 12 1.1000000000000E-01 -2.7334616463048E+00 + 13 1.2000000000000E-01 -2.7323637483000E+00 + 14 1.3000000000000E-01 -2.7311725501189E+00 + 15 1.4000000000000E-01 -2.7298885699537E+00 + 16 1.5000000000000E-01 -2.7285123582420E+00 + 17 1.6000000000000E-01 -2.7270444957643E+00 + 18 1.7000000000000E-01 -2.7254855916790E+00 + 19 1.8000000000000E-01 -2.7238362814954E+00 + 20 1.9000000000000E-01 -2.7220972250111E+00 + 21 2.0000000000000E-01 -2.7202691042068E+00 + 22 2.1000000000000E-01 -2.7183526211396E+00 + 23 2.2000000000000E-01 -2.7163484958079E+00 + 24 2.3000000000000E-01 -2.7142574640259E+00 + 25 2.4000000000000E-01 -2.7120802753135E+00 + 26 2.5000000000000E-01 -2.7098176907857E+00 + 27 2.6000000000000E-01 -2.7074704810876E+00 + 28 2.7000000000000E-01 -2.7050394243528E+00 + 29 2.8000000000000E-01 -2.7025253041926E+00 + 30 2.9000000000000E-01 -2.6999289077407E+00 + 31 3.0000000000000E-01 -2.6972510237380E+00 + 32 3.1000000000000E-01 -2.6944924406723E+00 + 33 3.2000000000000E-01 -2.6916539449686E+00 + 34 3.3000000000000E-01 -2.6887363192333E+00 + 35 3.4000000000000E-01 -2.6857403405683E+00 + 36 3.5000000000000E-01 -2.6826667789299E+00 + 37 3.6000000000000E-01 -2.6795163955609E+00 + 38 3.7000000000000E-01 -2.6762899414732E+00 + 39 3.8000000000000E-01 -2.6729881560004E+00 + 40 3.9000000000000E-01 -2.6696117654181E+00 + 41 4.0000000000000E-01 -2.6661614816019E+00 + 42 4.1000000000000E-01 -2.6626380007851E+00 + 43 4.2000000000000E-01 -2.6590420023580E+00 + 44 4.3000000000000E-01 -2.6553741477316E+00 + 45 4.4000000000000E-01 -2.6516350792775E+00 + 46 4.5000000000000E-01 -2.6478254193328E+00 + 47 4.6000000000000E-01 -2.6439457692683E+00 + 48 4.7000000000000E-01 -2.6399967086339E+00 + 49 4.8000000000000E-01 -2.6359787943761E+00 + 50 4.9000000000000E-01 -2.6318925601269E+00 + 51 5.0000000000000E-01 -2.6277385155786E+00 + 52 5.1000000000000E-01 -2.6235171459265E+00 + 53 5.2000000000000E-01 -2.6192289114155E+00 + 54 5.3000000000000E-01 -2.6148742469544E+00 + 55 5.4000000000000E-01 -2.6104535618319E+00 + 56 5.5000000000000E-01 -2.6059672395302E+00 + 57 5.6000000000000E-01 -2.6014156376233E+00 + 58 5.7000000000000E-01 -2.5967990877900E+00 + 59 5.8000000000000E-01 -2.5921178959213E+00 + 60 5.9000000000000E-01 -2.5873723423418E+00 + 61 6.0000000000000E-01 -2.5825626821384E+00 + 62 6.1000000000000E-01 -2.5776891455980E+00 + 63 6.2000000000000E-01 -2.5727519387619E+00 + 64 6.3000000000000E-01 -2.5677512440973E+00 + 65 6.4000000000000E-01 -2.5626872212827E+00 + 66 6.5000000000000E-01 -2.5575600081027E+00 + 67 6.6000000000000E-01 -2.5523697214700E+00 + 68 6.7000000000000E-01 -2.5471164585525E+00 + 69 6.8000000000000E-01 -2.5418002980204E+00 + 70 6.9000000000000E-01 -2.5364213013892E+00 + 71 7.0000000000000E-01 -2.5309795144799E+00 + 72 7.1000000000000E-01 -2.5254749689846E+00 + 73 7.2000000000000E-01 -2.5199076841129E+00 + 74 7.3000000000000E-01 -2.5142776683317E+00 + 75 7.4000000000000E-01 -2.5085849212046E+00 + 76 7.5000000000000E-01 -2.5028294352977E+00 + 77 7.6000000000000E-01 -2.4970111981380E+00 + 78 7.7000000000000E-01 -2.4911301942510E+00 + 79 7.8000000000000E-01 -2.4851864072580E+00 + 80 7.9000000000000E-01 -2.4791798219786E+00 + 81 8.0000000000000E-01 -2.4731104265866E+00 + 82 8.1000000000000E-01 -2.4669782147954E+00 + 83 8.2000000000000E-01 -2.4607831880195E+00 + 84 8.3000000000000E-01 -2.4545253575707E+00 + 85 8.4000000000000E-01 -2.4482047467971E+00 + 86 8.5000000000000E-01 -2.4418213932385E+00 + 87 8.6000000000000E-01 -2.4353753507197E+00 + 88 8.7000000000000E-01 -2.4288666914030E+00 + 89 8.8000000000000E-01 -2.4222955077720E+00 + 90 8.9000000000000E-01 -2.4156619145433E+00 + 91 9.0000000000000E-01 -2.4089660505312E+00 + 92 9.1000000000000E-01 -2.4022080803967E+00 + 93 9.2000000000000E-01 -2.3953881962075E+00 + 94 9.3000000000000E-01 -2.3885066191329E+00 + 95 9.4000000000000E-01 -2.3815636007013E+00 + 96 9.5000000000000E-01 -2.3745594241945E+00 + 97 9.6000000000000E-01 -2.3674944057656E+00 + 98 9.7000000000000E-01 -2.3603688954939E+00 + 99 9.8000000000000E-01 -2.3531832782298E+00 + 100 9.9000000000000E-01 -2.3459379743736E+00 + 101 1.0000000000000E+00 -2.3386334404307E+00 + 102 1.0100000000000E+00 -2.3312701694836E+00 + 103 1.0200000000000E+00 -2.3238486914660E+00 + 104 1.0300000000000E+00 -2.3163695733160E+00 + 105 1.0400000000000E+00 -2.3088334189652E+00 + 106 1.0500000000000E+00 -2.3012408692183E+00 + 107 1.0600000000000E+00 -2.2935926014450E+00 + 108 1.0700000000000E+00 -2.2858893291832E+00 + 109 1.0800000000000E+00 -2.2781318015886E+00 + 110 1.0900000000000E+00 -2.2703208027864E+00 + 111 1.1000000000000E+00 -2.2624571510801E+00 + 112 1.1100000000000E+00 -2.2545416981060E+00 + 113 1.1200000000000E+00 -2.2465753278420E+00 + 114 1.1300000000000E+00 -2.2385589555852E+00 + 115 1.1400000000000E+00 -2.2304935268293E+00 + 116 1.1500000000000E+00 -2.2223800160795E+00 + 117 1.1600000000000E+00 -2.2142194256645E+00 + 118 1.1700000000000E+00 -2.2060127844444E+00 + 119 1.1800000000000E+00 -2.1977611465812E+00 + 120 1.1900000000000E+00 -2.1894655902116E+00 + 121 1.2000000000000E+00 -2.1811272162064E+00 + 122 1.2100000000000E+00 -2.1727471468867E+00 + 123 1.2200000000000E+00 -2.1643265247828E+00 + 124 1.2300000000000E+00 -2.1558665114616E+00 + 125 1.2400000000000E+00 -2.1473682863420E+00 + 126 1.2500000000000E+00 -2.1388330456416E+00 + 127 1.2600000000000E+00 -2.1302620013227E+00 + 128 1.2700000000000E+00 -2.1216563801696E+00 + 129 1.2800000000000E+00 -2.1130174229145E+00 + 130 1.2900000000000E+00 -2.1043463834652E+00 + 131 1.3000000000000E+00 -2.0956445282327E+00 + 132 1.3100000000000E+00 -2.0869131355504E+00 + 133 1.3200000000000E+00 -2.0781534951886E+00 + 134 1.3300000000000E+00 -2.0693669079889E+00 + 135 1.3400000000000E+00 -2.0605546855949E+00 + 136 1.3500000000000E+00 -2.0517181502593E+00 + 137 1.3600000000000E+00 -2.0428586348117E+00 + 138 1.3700000000000E+00 -2.0339774826429E+00 + 139 1.3800000000000E+00 -2.0250760478601E+00 + 140 1.3900000000000E+00 -2.0161556954684E+00 + 141 1.4000000000000E+00 -2.0072178016613E+00 + 142 1.4100000000000E+00 -1.9982637541849E+00 + 143 1.4200000000000E+00 -1.9892949527564E+00 + 144 1.4300000000000E+00 -1.9803128095323E+00 + 145 1.4400000000000E+00 -1.9713187496517E+00 + 146 1.4500000000000E+00 -1.9623142117814E+00 + 147 1.4600000000000E+00 -1.9533006487064E+00 + 148 1.4700000000000E+00 -1.9442795279448E+00 + 149 1.4800000000000E+00 -1.9352523323372E+00 + 150 1.4900000000000E+00 -1.9262205606730E+00 + 151 1.5000000000000E+00 -1.9171857282677E+00 + 152 1.5100000000000E+00 -1.9081493675410E+00 + 153 1.5200000000000E+00 -1.8991130285386E+00 + 154 1.5300000000000E+00 -1.8900782794434E+00 + 155 1.5400000000000E+00 -1.8810467070023E+00 + 156 1.5500000000000E+00 -1.8720199169182E+00 + 157 1.5600000000000E+00 -1.8629995341791E+00 + 158 1.5700000000000E+00 -1.8539872032912E+00 + 159 1.5800000000000E+00 -1.8449845884704E+00 + 160 1.5900000000000E+00 -1.8359933737254E+00 + 161 1.6000000000000E+00 -1.8270152628724E+00 + 162 1.6100000000000E+00 -1.8180519794425E+00 + 163 1.6200000000000E+00 -1.8091052665206E+00 + 164 1.6300000000000E+00 -1.8001768864746E+00 + 165 1.6400000000000E+00 -1.7912686205786E+00 + 166 1.6500000000000E+00 -1.7823822685659E+00 + 167 1.6600000000000E+00 -1.7735196480544E+00 + 168 1.6700000000000E+00 -1.7646825938868E+00 + 169 1.6800000000000E+00 -1.7558729573566E+00 + 170 1.6900000000000E+00 -1.7470926053490E+00 + 171 1.7000000000000E+00 -1.7383434193649E+00 + 172 1.7100000000000E+00 -1.7296272944353E+00 + 173 1.7200000000000E+00 -1.7209461379579E+00 + 174 1.7300000000000E+00 -1.7123018684072E+00 + 175 1.7400000000000E+00 -1.7036964139401E+00 + 176 1.7500000000000E+00 -1.6951317109239E+00 + 177 1.7600000000000E+00 -1.6866097023351E+00 + 178 1.7700000000000E+00 -1.6781323360738E+00 + 179 1.7800000000000E+00 -1.6697015631729E+00 + 180 1.7900000000000E+00 -1.6613193359162E+00 + 181 1.8000000000000E+00 -1.6529876058918E+00 + 182 1.8100000000000E+00 -1.6447083218923E+00 + 183 1.8200000000000E+00 -1.6364834271738E+00 + 184 1.8300000000000E+00 -1.6283148603816E+00 + 185 1.8400000000000E+00 -1.6202045298086E+00 + 186 1.8500000000000E+00 -1.6121542447919E+00 + 187 1.8600000000000E+00 -1.6041656615430E+00 + 188 1.8700000000000E+00 -1.5962402808528E+00 + 189 1.8800000000000E+00 -1.5883794485976E+00 + 190 1.8900000000000E+00 -1.5805843494204E+00 + 191 1.9000000000000E+00 -1.5728560058728E+00 + 192 1.9100000000000E+00 -1.5651953391874E+00 + 193 1.9200000000000E+00 -1.5576031405110E+00 + 194 1.9300000000000E+00 -1.5500783944914E+00 + 195 1.9400000000000E+00 -1.5426169004064E+00 + 196 1.9500000000000E+00 -1.5352137799514E+00 + 197 1.9600000000000E+00 -1.5278672652558E+00 + 198 1.9700000000000E+00 -1.5205758106563E+00 + 199 1.9800000000000E+00 -1.5133380662266E+00 + 200 1.9900000000000E+00 -1.5061540435633E+00 + 201 2.0000000000000E+00 -1.4990236677885E+00 + 202 2.0100000000000E+00 -1.4919461982952E+00 + 203 2.0200000000000E+00 -1.4849213354008E+00 + 204 2.0300000000000E+00 -1.4779486183207E+00 + 205 2.0400000000000E+00 -1.4710275932847E+00 + 206 2.0500000000000E+00 -1.4641578020526E+00 + 207 2.0600000000000E+00 -1.4573387805689E+00 + 208 2.0700000000000E+00 -1.4505700646711E+00 + 209 2.0800000000000E+00 -1.4438511924657E+00 + 210 2.0900000000000E+00 -1.4371817067600E+00 + 211 2.1000000000000E+00 -1.4305611570724E+00 + 212 2.1100000000000E+00 -1.4239891012947E+00 + 213 2.1200000000000E+00 -1.4174651070373E+00 + 214 2.1300000000000E+00 -1.4109887526934E+00 + 215 2.1400000000000E+00 -1.4045596282553E+00 + 216 2.1500000000000E+00 -1.3981773359026E+00 + 217 2.1600000000000E+00 -1.3918414903981E+00 + 218 2.1700000000000E+00 -1.3855517193118E+00 + 219 2.1800000000000E+00 -1.3793076630944E+00 + 220 2.1900000000000E+00 -1.3731089750205E+00 + 221 2.2000000000000E+00 -1.3669553210221E+00 + 222 2.2100000000000E+00 -1.3608463794260E+00 + 223 2.2200000000000E+00 -1.3547818406103E+00 + 224 2.2300000000000E+00 -1.3487614065950E+00 + 225 2.2400000000000E+00 -1.3427847905756E+00 + 226 2.2500000000000E+00 -1.3368517164110E+00 + 227 2.2600000000000E+00 -1.3309619180764E+00 + 228 2.2700000000000E+00 -1.3251151390869E+00 + 229 2.2800000000000E+00 -1.3193111318998E+00 + 230 2.2900000000000E+00 -1.3135496573012E+00 + 231 2.3000000000000E+00 -1.3078304837842E+00 + 232 2.3100000000000E+00 -1.3021533869206E+00 + 233 2.3200000000000E+00 -1.2965181487319E+00 + 234 2.3300000000000E+00 -1.2909245570619E+00 + 235 2.3400000000000E+00 -1.2853724049561E+00 + 236 2.3500000000000E+00 -1.2798614900470E+00 + 237 2.3600000000000E+00 -1.2743916139510E+00 + 238 2.3700000000000E+00 -1.2689625816765E+00 + 239 2.3800000000000E+00 -1.2635742010459E+00 + 240 2.3900000000000E+00 -1.2582262821321E+00 + 241 2.4000000000000E+00 -1.2529186367120E+00 + 242 2.4100000000000E+00 -1.2476510777363E+00 + 243 2.4200000000000E+00 -1.2424234188178E+00 + 244 2.4300000000000E+00 -1.2372354737392E+00 + 245 2.4400000000000E+00 -1.2320870559789E+00 + 246 2.4500000000000E+00 -1.2269779782581E+00 + 247 2.4600000000000E+00 -1.2219080521082E+00 + 248 2.4700000000000E+00 -1.2168770874593E+00 + 249 2.4800000000000E+00 -1.2118848922500E+00 + 250 2.4900000000000E+00 -1.2069312720584E+00 + 251 2.5000000000000E+00 -1.2020160297568E+00 + 252 2.5100000000000E+00 -1.1971389651873E+00 + 253 2.5200000000000E+00 -1.1922998748602E+00 + 254 2.5300000000000E+00 -1.1874985516761E+00 + 255 2.5400000000000E+00 -1.1827347846701E+00 + 256 2.5500000000000E+00 -1.1780083587793E+00 + 257 2.5600000000000E+00 -1.1733190546339E+00 + 258 2.5700000000000E+00 -1.1686666483712E+00 + 259 2.5800000000000E+00 -1.1640509114734E+00 + 260 2.5900000000000E+00 -1.1594716106279E+00 + 261 2.6000000000000E+00 -1.1549285076122E+00 + 262 2.6100000000000E+00 -1.1504213592006E+00 + 263 2.6200000000000E+00 -1.1459499170948E+00 + 264 2.6300000000000E+00 -1.1415139278775E+00 + 265 2.6400000000000E+00 -1.1371131329881E+00 + 266 2.6500000000000E+00 -1.1327472687211E+00 + 267 2.6600000000000E+00 -1.1284160662466E+00 + 268 2.6700000000000E+00 -1.1241192516519E+00 + 269 2.6800000000000E+00 -1.1198565460052E+00 + 270 2.6900000000000E+00 -1.1156276654393E+00 + 271 2.7000000000000E+00 -1.1114323212554E+00 + 272 2.7100000000000E+00 -1.1072702200469E+00 + 273 2.7200000000000E+00 -1.1031410638414E+00 + 274 2.7300000000000E+00 -1.0990445502613E+00 + 275 2.7400000000000E+00 -1.0949803727018E+00 + 276 2.7500000000000E+00 -1.0909482205245E+00 + 277 2.7600000000000E+00 -1.0869477792676E+00 + 278 2.7700000000000E+00 -1.0829787308702E+00 + 279 2.7800000000000E+00 -1.0790407539110E+00 + 280 2.7900000000000E+00 -1.0751335238584E+00 + 281 2.8000000000000E+00 -1.0712567133333E+00 + 282 2.8100000000000E+00 -1.0674099923826E+00 + 283 2.8200000000000E+00 -1.0635930287616E+00 + 284 2.8300000000000E+00 -1.0598054882244E+00 + 285 2.8400000000000E+00 -1.0560470348224E+00 + 286 2.8500000000000E+00 -1.0523173312087E+00 + 287 2.8600000000000E+00 -1.0486160389468E+00 + 288 2.8700000000000E+00 -1.0449428188234E+00 + 289 2.8800000000000E+00 -1.0412973311637E+00 + 290 2.8900000000000E+00 -1.0376792361481E+00 + 291 2.9000000000000E+00 -1.0340881941293E+00 + 292 2.9100000000000E+00 -1.0305238659480E+00 + 293 2.9200000000000E+00 -1.0269859132470E+00 + 294 2.9300000000000E+00 -1.0234739987826E+00 + 295 2.9400000000000E+00 -1.0199877867311E+00 + 296 2.9500000000000E+00 -1.0165269429903E+00 + 297 2.9600000000000E+00 -1.0130911354756E+00 + 298 2.9700000000000E+00 -1.0096800344086E+00 + 299 2.9800000000000E+00 -1.0062933125969E+00 + 300 2.9900000000000E+00 -1.0029306457071E+00 + 301 3.0000000000000E+00 -9.9959171252634E-01 + 302 3.0100000000000E+00 -9.9627619521478E-01 + 303 3.0200000000000E+00 -9.9298377954643E-01 + 304 3.0300000000000E+00 -9.8971415513869E-01 + 305 3.0400000000000E+00 -9.8646701566985E-01 + 306 3.0500000000000E+00 -9.8324205908380E-01 + 307 3.0600000000000E+00 -9.8003898778169E-01 + 308 3.0700000000000E+00 -9.7685750880018E-01 + 309 3.0800000000000E+00 -9.7369733397583E-01 + 310 3.0900000000000E+00 -9.7055818009581E-01 + 311 3.1000000000000E+00 -9.6743976903398E-01 + 312 3.1100000000000E+00 -9.6434182787269E-01 + 313 3.1200000000000E+00 -9.6126408901037E-01 + 314 3.1300000000000E+00 -9.5820629025478E-01 + 315 3.1400000000000E+00 -9.5516817490141E-01 + 316 3.1500000000000E+00 -9.5214949179765E-01 + 317 3.1600000000000E+00 -9.4914999539334E-01 + 318 3.1700000000000E+00 -9.4616944577760E-01 + 319 3.1800000000000E+00 -9.4320760869717E-01 + 320 3.1900000000000E+00 -9.4026425556509E-01 + 321 3.2000000000000E+00 -9.3733916347478E-01 + 322 3.2100000000000E+00 -9.3443211517651E-01 + 323 3.2200000000000E+00 -9.3154289900027E-01 + 324 3.2300000000000E+00 -9.2867130883439E-01 + 325 3.2400000000000E+00 -9.2581714414478E-01 + 326 3.2500000000000E+00 -9.2298020988018E-01 + 327 3.2600000000000E+00 -9.2016031633082E-01 + 328 3.2700000000000E+00 -9.1735727907065E-01 + 329 3.2800000000000E+00 -9.1457091889968E-01 + 330 3.2900000000000E+00 -9.1180106172571E-01 + 331 3.3000000000000E+00 -9.0904753844164E-01 + 332 3.3100000000000E+00 -9.0631018481175E-01 + 333 3.3200000000000E+00 -9.0358884134703E-01 + 334 3.3300000000000E+00 -9.0088335317121E-01 + 335 3.3400000000000E+00 -8.9819356988200E-01 + 336 3.3500000000000E+00 -8.9551934540733E-01 + 337 3.3600000000000E+00 -8.9286053785672E-01 + 338 3.3700000000000E+00 -8.9021700936879E-01 + 339 3.3800000000000E+00 -8.8758862595533E-01 + 340 3.3900000000000E+00 -8.8497525734261E-01 + 341 3.4000000000000E+00 -8.8237677681034E-01 + 342 3.4100000000000E+00 -8.7979306102931E-01 + 343 3.4200000000000E+00 -8.7722398989801E-01 + 344 3.4300000000000E+00 -8.7466944637868E-01 + 345 3.4400000000000E+00 -8.7212931633355E-01 + 346 3.4500000000000E+00 -8.6960348836191E-01 + 347 3.4600000000000E+00 -8.6709185363832E-01 + 348 3.4700000000000E+00 -8.6459430575260E-01 + 349 3.4800000000000E+00 -8.6211074055181E-01 + 350 3.4900000000000E+00 -8.5964105598529E-01 + 351 3.5000000000000E+00 -8.5718515195256E-01 + 352 3.5100000000000E+00 -8.5474293015498E-01 + 353 3.5200000000000E+00 -8.5231429395122E-01 + 354 3.5300000000000E+00 -8.4989914821718E-01 + 355 3.5400000000000E+00 -8.4749739921054E-01 + 356 3.5500000000000E+00 -8.4510895444038E-01 + 357 3.5600000000000E+00 -8.4273372254212E-01 + 358 3.5700000000000E+00 -8.4037161315801E-01 + 359 3.5800000000000E+00 -8.3802253682354E-01 + 360 3.5900000000000E+00 -8.3568640485969E-01 + 361 3.6000000000000E+00 -8.3336312927172E-01 + 362 3.6100000000000E+00 -8.3105262265391E-01 + 363 3.6200000000000E+00 -8.2875479810132E-01 + 364 3.6300000000000E+00 -8.2646956912769E-01 + 365 3.6400000000000E+00 -8.2419684959032E-01 + 366 3.6500000000000E+00 -8.2193655362146E-01 + 367 3.6600000000000E+00 -8.1968859556651E-01 + 368 3.6700000000000E+00 -8.1745288992889E-01 + 369 3.6800000000000E+00 -8.1522935132148E-01 + 370 3.6900000000000E+00 -8.1301789442483E-01 + 371 3.7000000000000E+00 -8.1081843395154E-01 + 372 3.7100000000000E+00 -8.0863088461730E-01 + 373 3.7200000000000E+00 -8.0645516111781E-01 + 374 3.7300000000000E+00 -8.0429117811201E-01 + 375 3.7400000000000E+00 -8.0213885021080E-01 + 376 3.7500000000000E+00 -7.9999809197169E-01 + 377 3.7600000000000E+00 -7.9786881789860E-01 + 378 3.7700000000000E+00 -7.9575094244686E-01 + 379 3.7800000000000E+00 -7.9364438003298E-01 + 380 3.7900000000000E+00 -7.9154904504897E-01 + 381 3.8000000000000E+00 -7.8946485188102E-01 + 382 3.8100000000000E+00 -7.8739171493197E-01 + 383 3.8200000000000E+00 -7.8532954864754E-01 + 384 3.8300000000000E+00 -7.8327826754575E-01 + 385 3.8400000000000E+00 -7.8123778624929E-01 + 386 3.8500000000000E+00 -7.7920801952063E-01 + 387 3.8600000000000E+00 -7.7718888229928E-01 + 388 3.8700000000000E+00 -7.7518028974105E-01 + 389 3.8800000000000E+00 -7.7318215725890E-01 + 390 3.8900000000000E+00 -7.7119440056505E-01 + 391 3.9000000000000E+00 -7.6921693571407E-01 + 392 3.9100000000000E+00 -7.6724967914646E-01 + 393 3.9200000000000E+00 -7.6529254773266E-01 + 394 3.9300000000000E+00 -7.6334545881692E-01 + 395 3.9400000000000E+00 -7.6140833026093E-01 + 396 3.9500000000000E+00 -7.5948108048687E-01 + 397 3.9600000000000E+00 -7.5756362851946E-01 + 398 3.9700000000000E+00 -7.5565589402712E-01 + 399 3.9800000000000E+00 -7.5375779736145E-01 + 400 3.9900000000000E+00 -7.5186925959541E-01 + 401 4.0000000000000E+00 -7.4999020255949E-01 + 402 4.0100000000000E+00 -7.4812054887597E-01 + 403 4.0200000000000E+00 -7.4626022199115E-01 + 404 4.0300000000000E+00 -7.4440914620490E-01 + 405 4.0400000000000E+00 -7.4256724669826E-01 + 406 4.0500000000000E+00 -7.4073444955798E-01 + 407 4.0600000000000E+00 -7.3891068179876E-01 + 408 4.0700000000000E+00 -7.3709587138264E-01 + 409 4.0800000000000E+00 -7.3528994723541E-01 + 410 4.0900000000000E+00 -7.3349283926065E-01 + 411 4.1000000000000E+00 -7.3170447835033E-01 + 412 4.1100000000000E+00 -7.2992479639306E-01 + 413 4.1200000000000E+00 -7.2815372627921E-01 + 414 4.1300000000000E+00 -7.2639120190322E-01 + 415 4.1400000000000E+00 -7.2463715816354E-01 + 416 4.1500000000000E+00 -7.2289153095920E-01 + 417 4.1600000000000E+00 -7.2115425718404E-01 + 418 4.1700000000000E+00 -7.1942527471858E-01 + 419 4.1800000000000E+00 -7.1770452241953E-01 + 420 4.1900000000000E+00 -7.1599194010733E-01 + 421 4.2000000000000E+00 -7.1428746855019E-01 + 422 4.2100000000000E+00 -7.1259104944647E-01 + 423 4.2200000000000E+00 -7.1090262540564E-01 + 424 4.2300000000000E+00 -7.0922213992759E-01 + 425 4.2400000000000E+00 -7.0754953738037E-01 + 426 4.2500000000000E+00 -7.0588476297565E-01 + 427 4.2600000000000E+00 -7.0422776274322E-01 + 428 4.2700000000000E+00 -7.0257848350450E-01 + 429 4.2800000000000E+00 -7.0093687284496E-01 + 430 4.2900000000000E+00 -6.9930287908582E-01 + 431 4.3000000000000E+00 -6.9767645125496E-01 + 432 4.3100000000000E+00 -6.9605753905740E-01 + 433 4.3200000000000E+00 -6.9444609284538E-01 + 434 4.3300000000000E+00 -6.9284206358849E-01 + 435 4.3400000000000E+00 -6.9124540284342E-01 + 436 4.3500000000000E+00 -6.8965606272425E-01 + 437 4.3600000000000E+00 -6.8807399587271E-01 + 438 4.3700000000000E+00 -6.8649915542902E-01 + 439 4.3800000000000E+00 -6.8493149500333E-01 + 440 4.3900000000000E+00 -6.8337096864764E-01 + 441 4.4000000000000E+00 -6.8181753082872E-01 + 442 4.4100000000000E+00 -6.8027113640195E-01 + 443 4.4200000000000E+00 -6.7873174058593E-01 + 444 4.4300000000000E+00 -6.7719929893858E-01 + 445 4.4400000000000E+00 -6.7567376733412E-01 + 446 4.4500000000000E+00 -6.7415510194144E-01 + 447 4.4600000000000E+00 -6.7264325920395E-01 + 448 4.4700000000000E+00 -6.7113819582051E-01 + 449 4.4800000000000E+00 -6.6963986872814E-01 + 450 4.4900000000000E+00 -6.6814823508609E-01 + 451 4.5000000000000E+00 -6.6666325226126E-01 + 452 4.5100000000000E+00 -6.6518487781552E-01 + 453 4.5200000000000E+00 -6.6371306949426E-01 + 454 4.5300000000000E+00 -6.6224778521659E-01 + 455 4.5400000000000E+00 -6.6078898306729E-01 + 456 4.5500000000000E+00 -6.5933662128985E-01 + 457 4.5600000000000E+00 -6.5789065828148E-01 + 458 4.5700000000000E+00 -6.5645105258944E-01 + 459 4.5800000000000E+00 -6.5501776290853E-01 + 460 4.5900000000000E+00 -6.5359074808053E-01 + 461 4.6000000000000E+00 -6.5216996709450E-01 + 462 4.6100000000000E+00 -6.5075537908853E-01 + 463 4.6200000000000E+00 -6.4934694335288E-01 + 464 4.6300000000000E+00 -6.4794461933400E-01 + 465 4.6400000000000E+00 -6.4654836663979E-01 + 466 4.6500000000000E+00 -6.4515814504589E-01 + 467 4.6600000000000E+00 -6.4377391450273E-01 + 468 4.6700000000000E+00 -6.4239563514361E-01 + 469 4.6800000000000E+00 -6.4102326729343E-01 + 470 4.6900000000000E+00 -6.3965677147801E-01 + 471 4.7000000000000E+00 -6.3829610843415E-01 + 472 4.7100000000000E+00 -6.3694123912003E-01 + 473 4.7200000000000E+00 -6.3559212472604E-01 + 474 4.7300000000000E+00 -6.3424872668589E-01 + 475 4.7400000000000E+00 -6.3291100668792E-01 + 476 4.7500000000000E+00 -6.3157892668660E-01 + 477 4.7600000000000E+00 -6.3025244891382E-01 + 478 4.7700000000000E+00 -6.2893153589043E-01 + 479 4.7800000000000E+00 -6.2761615043734E-01 + 480 4.7900000000000E+00 -6.2630625568650E-01 + 481 4.8000000000000E+00 -6.2500181509166E-01 + 482 4.8100000000000E+00 -6.2370279243859E-01 + 483 4.8200000000000E+00 -6.2240915185482E-01 + 484 4.8300000000000E+00 -6.2112085781907E-01 + 485 4.8400000000000E+00 -6.1983787516985E-01 + 486 4.8500000000000E+00 -6.1856016911342E-01 + 487 4.8600000000000E+00 -6.1728770523141E-01 + 488 4.8700000000000E+00 -6.1602044948715E-01 + 489 4.8800000000000E+00 -6.1475836823152E-01 + 490 4.8900000000000E+00 -6.1350142820814E-01 + 491 4.9000000000000E+00 -6.1224959655726E-01 + 492 4.9100000000000E+00 -6.1100284081904E-01 + 493 4.9200000000000E+00 -6.0976112893613E-01 + 494 4.9300000000000E+00 -6.0852442925484E-01 + 495 4.9400000000000E+00 -6.0729271052573E-01 + 496 4.9500000000000E+00 -6.0606594190339E-01 + 497 4.9600000000000E+00 -6.0484409294492E-01 + 498 4.9700000000000E+00 -6.0362713360775E-01 + 499 4.9800000000000E+00 -6.0241503424667E-01 + 500 4.9900000000000E+00 -6.0120776560965E-01 + 501 5.0000000000000E+00 -6.0000529883309E-01 + 502 5.0100000000000E+00 -5.9880760543625E-01 + 503 5.0200000000000E+00 -5.9761465731463E-01 + 504 5.0300000000000E+00 -5.9642642673287E-01 + 505 5.0400000000000E+00 -5.9524288631693E-01 + 506 5.0500000000000E+00 -5.9406400904534E-01 + 507 5.0600000000000E+00 -5.9288976824010E-01 + 508 5.0700000000000E+00 -5.9172013755699E-01 + 509 5.0800000000000E+00 -5.9055509097514E-01 + 510 5.0900000000000E+00 -5.8939460278640E-01 + 511 5.1000000000000E+00 -5.8823864758417E-01 + 512 5.1100000000000E+00 -5.8708720025193E-01 + 513 5.1200000000000E+00 -5.8594023595138E-01 + 514 5.1300000000000E+00 -5.8479773011052E-01 + 515 5.1400000000000E+00 -5.8365965841143E-01 + 516 5.1500000000000E+00 -5.8252599677797E-01 + 517 5.1600000000000E+00 -5.8139672136343E-01 + 518 5.1700000000000E+00 -5.8027180853819E-01 + 519 5.1800000000000E+00 -5.7915123487751E-01 + 520 5.1900000000000E+00 -5.7803497714924E-01 + 521 5.2000000000000E+00 -5.7692301230198E-01 + 522 5.2100000000000E+00 -5.7581531745331E-01 + 523 5.2200000000000E+00 -5.7471186987819E-01 + 524 5.2300000000000E+00 -5.7361264699798E-01 + 525 5.2400000000000E+00 -5.7251762636965E-01 + 526 5.2500000000000E+00 -5.7142678567527E-01 + 527 5.2600000000000E+00 -5.7034010271228E-01 + 528 5.2700000000000E+00 -5.6925755538413E-01 + 529 5.2800000000000E+00 -5.6817912169119E-01 + 530 5.2900000000000E+00 -5.6710477972264E-01 + 531 5.3000000000000E+00 -5.6603450769755E-01 + 532 5.3100000000000E+00 -5.6496828381550E-01 + 533 5.3200000000000E+00 -5.6390608629628E-01 + 534 5.3300000000000E+00 -5.6284789300507E-01 + 535 5.3400000000000E+00 -5.6179368248202E-01 + 536 5.3500000000000E+00 -5.6074343505167E-01 + 537 5.3600000000000E+00 -5.5969712944247E-01 + 538 5.3700000000000E+00 -5.5865474321284E-01 + 539 5.3800000000000E+00 -5.5761625301557E-01 + 540 5.3900000000000E+00 -5.5658163468224E-01 + 541 5.4000000000000E+00 -5.5555089392050E-01 + 542 5.4100000000000E+00 -5.5452395943853E-01 + 543 5.4200000000000E+00 -5.5350080313175E-01 + 544 5.4300000000000E+00 -5.5248134013012E-01 + 545 5.4400000000000E+00 -5.5146573921212E-01 + 546 5.4500000000000E+00 -5.5045418308968E-01 + 547 5.4600000000000E+00 -5.4944687023909E-01 + 548 5.4700000000000E+00 -5.4844370752474E-01 + 549 5.4800000000000E+00 -5.4744425961923E-01 + 550 5.4900000000000E+00 -5.4644815372931E-01 + 551 5.5000000000000E+00 -5.4545503046859E-01 + 552 5.5100000000000E+00 -5.4446513801899E-01 + 553 5.5200000000000E+00 -5.4347861835718E-01 + 554 5.5300000000000E+00 -5.4249576056366E-01 + 555 5.5400000000000E+00 -5.4151649835681E-01 + 556 5.5500000000000E+00 -5.4054080508591E-01 + 557 5.5600000000000E+00 -5.3956861805896E-01 + 558 5.5700000000000E+00 -5.3859991077764E-01 + 559 5.5800000000000E+00 -5.3763467829585E-01 + 560 5.5900000000000E+00 -5.3667289962066E-01 + 561 5.6000000000000E+00 -5.3571455509590E-01 + 562 5.6100000000000E+00 -5.3475962530155E-01 + 563 5.6200000000000E+00 -5.3380809255937E-01 + 564 5.6300000000000E+00 -5.3285994139474E-01 + 565 5.6400000000000E+00 -5.3191515276373E-01 + 566 5.6500000000000E+00 -5.3097370863533E-01 + 567 5.6600000000000E+00 -5.3003559116270E-01 + 568 5.6700000000000E+00 -5.2910078271200E-01 + 569 5.6800000000000E+00 -5.2816926585904E-01 + 570 5.6900000000000E+00 -5.2724102324858E-01 + 571 5.7000000000000E+00 -5.2631603764719E-01 + 572 5.7100000000000E+00 -5.2539429194215E-01 + 573 5.7200000000000E+00 -5.2447576914044E-01 + 574 5.7300000000000E+00 -5.2356045236767E-01 + 575 5.7400000000000E+00 -5.2264832486706E-01 + 576 5.7500000000000E+00 -5.2173936999839E-01 + 577 5.7600000000000E+00 -5.2083357123701E-01 + 578 5.7700000000000E+00 -5.1993091217284E-01 + 579 5.7800000000000E+00 -5.1903137650938E-01 + 580 5.7900000000000E+00 -5.1813494806270E-01 + 581 5.8000000000000E+00 -5.1724161076053E-01 + 582 5.8100000000000E+00 -5.1635134864122E-01 + 583 5.8200000000000E+00 -5.1546414585287E-01 + 584 5.8300000000000E+00 -5.1457998665233E-01 + 585 5.8400000000000E+00 -5.1369885540430E-01 + 586 5.8500000000000E+00 -5.1282073658037E-01 + 587 5.8600000000000E+00 -5.1194561475815E-01 + 588 5.8700000000000E+00 -5.1107347462036E-01 + 589 5.8800000000000E+00 -5.1020430095392E-01 + 590 5.8900000000000E+00 -5.0933807864908E-01 + 591 5.9000000000000E+00 -5.0847479269853E-01 + 592 5.9100000000000E+00 -5.0761442819654E-01 + 593 5.9200000000000E+00 -5.0675697033810E-01 + 594 5.9300000000000E+00 -5.0590240441809E-01 + 595 5.9400000000000E+00 -5.0505071583041E-01 + 596 5.9500000000000E+00 -5.0420189006715E-01 + 597 5.9600000000000E+00 -5.0335591271779E-01 + 598 5.9700000000000E+00 -5.0251276946837E-01 + 599 5.9800000000000E+00 -5.0167244610069E-01 + 600 5.9900000000000E+00 -5.0083492849148E-01 + 1 0.0000000000000E+00 1.7279395960699E+00 -2.8544944186137E-12 -3.2818961903209E+00 4.8721007228636E-09 1.7511699882688E+01 + 2 1.0000000000000E-02 1.7277755085569E+00 -3.2816043408479E-02 -3.2810206661771E+00 1.7509264726253E-01 1.7504391709746E+01 + 3 2.0000000000000E-02 1.7272833335637E+00 -6.5614578770270E-02 -3.2783948246224E+00 3.5003912808222E-01 1.7482470752039E+01 + 4 3.0000000000000E-02 1.7264633336563E+00 -9.8378112654101E-02 -3.2740208575596E+00 5.2469343636479E-01 1.7445962547257E+01 + 5 4.0000000000000E-02 1.7253159462011E+00 -1.3108918084313E-01 -3.2679024154750E+00 6.9890988671178E-01 1.7394907182277E+01 + 6 5.0000000000000E-02 1.7238417829997E+00 -1.6373036290264E-01 -3.2600446034375E+00 8.7254327476546E-01 1.7329360778298E+01 + 7 6.0000000000000E-02 1.7220416297787E+00 -1.9628429669857E-01 -3.2504539754862E+00 1.0454490375499E+00 1.7249395490412E+01 + 8 7.0000000000000E-02 1.7199164455342E+00 -2.2873369285270E-01 -3.2391385274152E+00 1.2174834138074E+00 1.7155099507047E+01 + 9 8.0000000000000E-02 1.7174673617326E+00 -2.6106134911744E-01 -3.2261076879614E+00 1.3885035994561E+00 1.7046578534734E+01 + 10 9.0000000000000E-02 1.7146956813672E+00 -2.9325016465516E-01 -3.2113723085159E+00 1.5583679000355E+00 1.6923941467602E+01 + 11 1.0000000000000E-01 1.7116028778738E+00 -3.2528315420610E-01 -3.1949446511539E+00 1.7269358913963E+00 1.6787337233507E+01 + 12 1.1000000000000E-01 1.7081905939044E+00 -3.5714346212935E-01 -3.1768383752049E+00 1.8940685761918E+00 1.6636908220664E+01 + 13 1.2000000000000E-01 1.7044606399612E+00 -3.8881437630184E-01 -3.1570685222802E+00 2.0596285218338E+00 1.6472818769762E+01 + 14 1.3000000000000E-01 1.7004149928927E+00 -4.2027934185997E-01 -3.1356514997952E+00 2.2234800218683E+00 1.6295250445783E+01 + 15 1.4000000000000E-01 1.6960557942533E+00 -4.5152197476912E-01 -3.1126050630123E+00 2.3854892383693E+00 1.6104396271646E+01 + 16 1.5000000000000E-01 1.6913853485275E+00 -4.8252607520624E-01 -3.0879482956304E+00 2.5455243462616E+00 1.5900464125300E+01 + 17 1.6000000000000E-01 1.6864061212222E+00 -5.1327564074121E-01 -3.0617015889424E+00 2.7034556748487E+00 1.5683678271318E+01 + 18 1.7000000000000E-01 1.6811207368274E+00 -5.4375487930266E-01 -3.0338866195867E+00 2.8591558485407E+00 1.5454273855205E+01 + 19 1.8000000000000E-01 1.6755319766489E+00 -5.7394822191450E-01 -3.0045263259302E+00 3.0124999201775E+00 1.5212500663901E+01 + 20 1.9000000000000E-01 1.6696427765145E+00 -6.0384033518952E-01 -2.9736448831054E+00 3.1633655051998E+00 1.4958621318761E+01 + 21 2.0000000000000E-01 1.6634562243569E+00 -6.3341613356669E-01 -2.9412676767408E+00 3.3116329103103E+00 1.4692911643111E+01 + 22 2.1000000000000E-01 1.6569755576755E+00 -6.6266079127954E-01 -2.9074212754135E+00 3.4571852595225E+00 1.4415659163687E+01 + 23 2.2000000000000E-01 1.6502041608793E+00 -6.9155975404264E-01 -2.8721334018672E+00 3.5999086157797E+00 1.4127163916154E+01 + 24 2.3000000000000E-01 1.6431455625152E+00 -7.2009875044444E-01 -2.8354329030273E+00 3.7396920990542E+00 1.3827737408366E+01 + 25 2.4000000000000E-01 1.6358034323836E+00 -7.4826380303420E-01 -2.7973497188556E+00 3.8764280007586E+00 1.3517702277403E+01 + 26 2.5000000000000E-01 1.6281815785446E+00 -7.7604123909205E-01 -2.7579148500858E+00 4.0100118931118E+00 1.3197391992817E+01 + 27 2.6000000000000E-01 1.6202839442182E+00 -8.0341770107078E-01 -2.7171603248804E+00 4.1403427353750E+00 1.2867150372172E+01 + 28 2.7000000000000E-01 1.6121146045816E+00 -8.3038015669916E-01 -2.6751191644536E+00 4.2673229744841E+00 1.2527331138024E+01 + 29 2.8000000000000E-01 1.6036777634678E+00 -8.5691590873639E-01 -2.6318253477047E+00 4.3908586420356E+00 1.2178297364083E+01 + 30 2.9000000000000E-01 1.5949777499675E+00 -8.8301260436818E-01 -2.5873137749091E+00 4.5108594462284E+00 1.1820421195941E+01 + 31 3.0000000000000E-01 1.5860190149399E+00 -9.0865824423522E-01 -2.5416202305121E+00 4.6272388589839E+00 1.1454083180239E+01 + 32 3.1000000000000E-01 1.5768061274340E+00 -9.3384119108526E-01 -2.4947813450764E+00 4.7399141983450E+00 1.1079671910534E+01 + 33 3.2000000000000E-01 1.5673437710265E+00 -9.5855017804073E-01 -2.4468345564295E+00 4.8488067056616E+00 1.0697583388456E+01 + 34 3.3000000000000E-01 1.5576367400778E+00 -9.8277431647396E-01 -2.3978180700645E+00 4.9538416180730E+00 1.0308220652945E+01 + 35 3.4000000000000E-01 1.5476899359121E+00 -1.0065031034829E+00 -2.3477708188424E+00 5.0549482356550E+00 9.9119931742047E+00 + 36 3.5000000000000E-01 1.5375083629243E+00 -1.0297264289606E+00 -2.2967324220495E+00 5.1520599832132E+00 9.5093163632242E+00 + 37 3.6000000000000E-01 1.5270971246186E+00 -1.0524345822522E+00 -2.2447431438611E+00 5.2451144670147E+00 9.1006109783399E+00 + 38 3.7000000000000E-01 1.5164614195822E+00 -1.0746182583942E+00 -2.1918438512667E+00 5.3340535261730E+00 8.6863027433706E+00 + 39 3.8000000000000E-01 1.5056065373991E+00 -1.0962685639295E+00 -2.1380759715071E+00 5.4188232784870E+00 8.2668216161016E+00 + 40 3.9000000000000E-01 1.4945378545077E+00 -1.1173770222961E+00 -2.0834814490801E+00 5.4993741610460E+00 7.8426013670494E+00 + 41 4.0000000000000E-01 1.4832608300068E+00 -1.1379355787824E+00 -2.0281027023681E+00 5.5756609652080E+00 7.4140790115376E+00 + 42 4.1000000000000E-01 1.4717810014139E+00 -1.1579366050482E+00 -1.9719825799427E+00 5.6476428662860E+00 6.9816942233095E+00 + 43 4.2000000000000E-01 1.4601039803811E+00 -1.1773729032069E+00 -1.9151643166005E+00 5.7152834474953E+00 6.5458888249862E+00 + 44 4.3000000000000E-01 1.4482354483714E+00 -1.1962377094669E+00 -1.8576914891863E+00 5.7785507186540E+00 6.1071062157007E+00 + 45 4.4000000000000E-01 1.4361811523020E+00 -1.2145246973307E+00 -1.7996079722571E+00 5.8374171291549E+00 5.6657908228483E+00 + 46 4.5000000000000E-01 1.4239469001567E+00 -1.2322279803499E+00 -1.7409578936446E+00 5.8918595755597E+00 5.2223875580362E+00 + 47 4.6000000000000E-01 1.4115385565741E+00 -1.2493421144351E+00 -1.6817855899675E+00 5.9418594036977E+00 4.7773412707912E+00 + 48 4.7000000000000E-01 1.3989620384136E+00 -1.2658620997221E+00 -1.6221355621524E+00 5.9874024052428E+00 4.3310962046385E+00 + 49 4.8000000000000E-01 1.3862233103060E+00 -1.2817833819920E+00 -1.5620524310140E+00 6.0284788088792E+00 3.8840954223128E+00 + 50 4.9000000000000E-01 1.3733283801921E+00 -1.2971018536492E+00 -1.5015808929521E+00 6.0650832661451E+00 3.4367803236764E+00 + 51 5.0000000000000E-01 1.3602832948529E+00 -1.3118138542556E+00 -1.4407656758161E+00 6.0972148318380E+00 2.9895900831753E+00 + 52 5.1000000000000E-01 1.3470941354375E+00 -1.3259161706261E+00 -1.3796514949930E+00 6.1248769391393E+00 2.5429611242470E+00 + 53 5.2000000000000E-01 1.3337670129917E+00 -1.3394060364851E+00 -1.3182830097690E+00 6.1480773694992E+00 2.0973265938049E+00 + 54 5.3000000000000E-01 1.3203080639927E+00 -1.3522811316889E+00 -1.2567047800190E+00 6.1668282174819E+00 1.6531158654887E+00 + 55 5.4000000000000E-01 1.3067234458934E+00 -1.3645395810161E+00 -1.1949612232730E+00 6.1811458502961E+00 1.2107540221068E+00 + 56 5.5000000000000E-01 1.2930193326808E+00 -1.3761799525318E+00 -1.1330965722126E+00 6.1910508624784E+00 7.7066136574198E-01 + 57 5.6000000000000E-01 1.2792019104533E+00 -1.3872012555285E+00 -1.0711548326448E+00 6.1965680256637E+00 3.3325292936187E-01 + 58 5.7000000000000E-01 1.2652773730202E+00 -1.3976029380489E+00 -1.0091797420022E+00 6.1977262334246E+00 -1.0106200833082E-01 + 59 5.8000000000000E-01 1.2512519175289E+00 -1.4073848839976E+00 -9.4721472841945E-01 6.1945584414940E+00 -5.3188037528942E-01 + 60 5.9000000000000E-01 1.2371317401216E+00 -1.4165474098458E+00 -8.8530287042991E-01 6.1871016032682E+00 -9.5880577093825E-01 + 61 6.0000000000000E-01 1.2229230316284E+00 -1.4250912609367E+00 -8.2348685732928E-01 6.1753966009860E+00 -1.3814489224585E+00 + 62 6.1000000000000E-01 1.2086319732984E+00 -1.4330176073976E+00 -7.6180895025108E-01 6.1594881723278E+00 -1.7994280812987E+00 + 63 6.2000000000000E-01 1.1942647325739E+00 -1.4403280396671E+00 -7.0031094399615E-01 6.1394248328618E+00 -2.2123694705289E+00 + 64 6.3000000000000E-01 1.1798274589116E+00 -1.4470245636440E+00 -6.3903412965832E-01 6.1152587944368E+00 -2.6199076885853E+00 + 65 6.4000000000000E-01 1.1653262796532E+00 -1.4531095954668E+00 -5.7801925808727E-01 6.0870458794464E+00 -3.0216860898588E+00 + 66 6.5000000000000E-01 1.1507672959511E+00 -1.4585859559326E+00 -5.1730650422703E-01 6.0548454314145E+00 -3.4173571651555E+00 + 67 6.6000000000000E-01 1.1361565787509E+00 -1.4634568645630E+00 -4.5693543236810E-01 6.0187202216805E+00 -3.8065829076372E+00 + 68 6.7000000000000E-01 1.1215001648356E+00 -1.4677259333281E+00 -3.9694496234965E-01 5.9787363527831E+00 -4.1890351445171E+00 + 69 6.8000000000000E-01 1.1068040529333E+00 -1.4713971600368E+00 -3.3737333674552E-01 5.9349631582571E+00 -4.5643958926217E+00 + 70 6.9000000000000E-01 1.0920741998939E+00 -1.4744749214049E+00 -2.7825808906830E-01 5.8874730992986E+00 -4.9323576736961E+00 + 71 7.0000000000000E-01 1.0773165169356E+00 -1.4769639658092E+00 -2.1963601302277E-01 5.8363416583828E+00 -5.2926237660310E+00 + 72 7.1000000000000E-01 1.0625368659656E+00 -1.4788694057403E+00 -1.6154313283743E-01 5.7816472298363E+00 -5.6449085232896E+00 + 73 7.2000000000000E-01 1.0477410559785E+00 -1.4801967099645E+00 -1.0401467470301E-01 5.7234710078456E+00 -5.9889376790462E+00 + 74 7.3000000000000E-01 1.0329348395333E+00 -1.4809516954049E+00 -4.7085039345803E-02 5.6618968718977E+00 -6.3244485094091E+00 + 75 7.4000000000000E-01 1.0181239093141E+00 -1.4811405187547E+00 9.2122242422278E-03 5.5970112696987E+00 -6.6511901195538E+00 + 76 7.5000000000000E-01 1.0033138947750E+00 -1.4807696678333E+00 6.4844443891162E-02 5.5289030979441E+00 -6.9689236321907E+00 + 77 7.6000000000000E-01 9.8851035887298E-01 -1.4798459526975E+00 1.1977984813874E-01 5.4576635810775E+00 -7.2774223802209E+00 + 78 7.7000000000000E-01 9.7371879489156E-01 -1.4783764965205E+00 1.7398758889481E-01 5.3833861482684E+00 -7.5764721407313E+00 + 79 7.8000000000000E-01 9.5894462335558E-01 -1.4763687262495E+00 2.2743776286438E-01 5.3061663086042E+00 -7.8658712082941E+00 + 80 7.9000000000000E-01 9.4419318904126E-01 -1.4738303630563E+00 2.8010143171668E-01 5.2261015247688E+00 -8.1454305398395E+00 + 81 8.0000000000000E-01 9.2946975808253E-01 -1.4707694125917E+00 3.3195064098631E-01 5.1432910856033E+00 -8.4149739757050E+00 + 82 8.1000000000000E-01 9.1477951517570E-01 -1.4671941550582E+00 3.8295843768987E-01 5.0578359771631E+00 -8.6743382313085E+00 + 83 8.2000000000000E-01 9.0012756088432E-01 -1.4631131351118E+00 4.3309888665423E-01 4.9698387538315E+00 -8.9233730568343E+00 + 84 8.3000000000000E-01 8.8551890904575E-01 -1.4585351516083E+00 4.8234708554104E-01 4.8794034065229E+00 -9.1619412132101E+00 + 85 8.4000000000000E-01 8.7095848428107E-01 -1.4534692472049E+00 5.3067917856884E-01 4.7866352337446E+00 -9.3899186074867E+00 + 86 8.5000000000000E-01 8.5645111960962E-01 -1.4479246978315E+00 5.7807236892071E-01 4.6916407075889E+00 -9.6071943195423E+00 + 87 8.6000000000000E-01 8.4200155416937E-01 -1.4419110020446E+00 6.2450492983877E-01 4.5945273459587E+00 -9.8136707386755E+00 + 88 8.7000000000000E-01 8.2761443104434E-01 -1.4354378702769E+00 6.6995621439617E-01 4.4954035774760E+00 -1.0009262901382E+01 + 89 8.8000000000000E-01 8.1329429520000E-01 -1.4285152139951E+00 7.1440666397205E-01 4.3943786107946E+00 -1.0193899142129E+01 + 90 8.9000000000000E-01 7.9904559152745E-01 -1.4211531347803E+00 7.5783781539448E-01 4.2915622981341E+00 -1.0367522834581E+01 + 91 9.0000000000000E-01 7.8487266299715E-01 -1.4133619133432E+00 8.0023230676437E-01 4.1870650464358E+00 -1.0530087566461E+01 + 92 9.1000000000000E-01 7.7077974892275E-01 -1.4051519984884E+00 8.4157388206348E-01 4.0809976072299E+00 -1.0681548881640E+01 + 93 9.2000000000000E-01 7.5677098333560E-01 -1.3965339960368E+00 8.8184739464459E-01 3.9734709029555E+00 -1.0821926828825E+01 + 94 9.3000000000000E-01 7.4285039346990E-01 -1.3875186577210E+00 9.2103880763720E-01 3.8645963250505E+00 -1.0951152913728E+01 + 95 9.4000000000000E-01 7.2902189835932E-01 -1.3781168700829E+00 9.5913519772468E-01 3.7544848299174E+00 -1.1069286307147E+01 + 96 9.5000000000000E-01 7.1528930754442E-01 -1.3683396433438E+00 9.9612475156787E-01 3.6432475495151E+00 -1.1176322110320E+01 + 97 9.6000000000000E-01 7.0165631989138E-01 -1.3581981003080E+00 1.0319967654119E+00 3.5309952686164E+00 -1.1272293267489E+01 + 98 9.7000000000000E-01 6.8812652252161E-01 -1.3477034652830E+00 1.0667416417776E+00 3.4178384220881E+00 -1.1357243505118E+01 + 99 9.8000000000000E-01 6.7470338985195E-01 -1.3368670530374E+00 1.1003508851838E+00 3.3038869543487E+00 -1.1431227537555E+01 + 100 9.9000000000000E-01 6.6139028274509E-01 -1.3257002578068E+00 1.1328170966729E+00 3.1892502052820E+00 -1.1494311763554E+01 + 101 1.0000000000000E+00 6.4819044776961E-01 -1.3142145423609E+00 1.1641339671719E+00 3.0740367928508E+00 -1.1546574204920E+01 + 102 1.0100000000000E+00 6.3510701656899E-01 -1.3024214271426E+00 1.1942962696929E+00 2.9583544977009E+00 -1.1588104089860E+01 + 103 1.0200000000000E+00 6.2214300533889E-01 -1.2903324794911E+00 1.2232998504103E+00 2.8423101526091E+00 -1.1619001844513E+01 + 104 1.0300000000000E+00 6.0930131441162E-01 -1.2779593029596E+00 1.2511416186225E+00 2.7260095319525E+00 -1.1639378615051E+01 + 105 1.0400000000000E+00 5.9658472794701E-01 -1.2653135267382E+00 1.2778195356378E+00 2.6095572455443E+00 -1.1649356149699E+01 + 106 1.0500000000000E+00 5.8399591372846E-01 -1.2524067951944E+00 1.3033326026028E+00 2.4930566342153E+00 -1.1649066404820E+01 + 107 1.0600000000000E+00 5.7153742306290E-01 -1.2392507575395E+00 1.3276808473051E+00 2.3766096685538E+00 -1.1638651471065E+01 + 108 1.0700000000000E+00 5.5921169078346E-01 -1.2258570576330E+00 1.3508653099777E+00 2.2603168544346E+00 -1.1618263283659E+01 + 109 1.0800000000000E+00 5.4702103535342E-01 -1.2122373239308E+00 1.3728880281398E+00 2.1442771165580E+00 -1.1588060844411E+01 + 110 1.0900000000000E+00 5.3496765906973E-01 -1.1984031595967E+00 1.3937520205356E+00 2.0285877672565E+00 -1.1548219893297E+01 + 111 1.1000000000000E+00 5.2305364836484E-01 -1.1843661327693E+00 1.4134612698670E+00 1.9133442963182E+00 -1.1498909010785E+01 + 112 1.1100000000000E+00 5.1128097420478E-01 -1.1701377670143E+00 1.4320207055856E+00 1.7986404802786E+00 -1.1440327876889E+01 + 113 1.1200000000000E+00 4.9965149258191E-01 -1.1557295319490E+00 1.4494361842212E+00 1.6845680321300E+00 -1.1372661958010E+01 + 114 1.1300000000000E+00 4.8816694510050E-01 -1.1411528340692E+00 1.4657144706643E+00 1.5712168385768E+00 -1.1296116805013E+01 + 115 1.1400000000000E+00 4.7682895965296E-01 -1.1264190077636E+00 1.4808632176305E+00 1.4586745707864E+00 -1.1210908214324E+01 + 116 1.1500000000000E+00 4.6563905118500E-01 -1.1115393065453E+00 1.4948909442409E+00 1.3470268756449E+00 -1.1117242067889E+01 + 117 1.1600000000000E+00 4.5459862254732E-01 -1.0965248944890E+00 1.5078070151649E+00 1.2363571162007E+00 -1.1015356972754E+01 + 118 1.1700000000000E+00 4.4370896543191E-01 -1.0813868378945E+00 1.5196216170896E+00 1.1267464360975E+00 -1.0905465779494E+01 + 119 1.1800000000000E+00 4.3297126139054E-01 -1.0661360971731E+00 1.5303457370680E+00 1.0182736316360E+00 -1.0787822805749E+01 + 120 1.1900000000000E+00 4.2238658293323E-01 -1.0507835189688E+00 1.5399911374800E+00 9.1101507741148E-01 -1.0662653284315E+01 + 121 1.2000000000000E+00 4.1195589470432E-01 -1.0353398285201E+00 1.5485703331655E+00 8.0504480074865E-01 -1.0530212930972E+01 + 122 1.2100000000000E+00 4.0168005473375E-01 -1.0198156222595E+00 1.5560965660613E+00 7.0043421527403E-01 -1.0390753382382E+01 + 123 1.2200000000000E+00 3.9155981576101E-01 -1.0042213606706E+00 1.5625837800369E+00 5.9725231150222E-01 -1.0244521978801E+01 + 124 1.2300000000000E+00 3.8159582662935E-01 -9.8856736139100E-01 1.5680465960173E+00 4.9556543859736E-01 -1.0091790335811E+01 + 125 1.2400000000000E+00 3.7178863374764E-01 -9.7286379257650E-01 1.5725002850262E+00 3.9543734522005E-01 -9.9328088937378E+00 + 126 1.2500000000000E+00 3.6213868261726E-01 -9.5712066652710E-01 1.5759607429574E+00 2.9692916957534E-01 -9.7678538373085E+00 + 127 1.2600000000000E+00 3.5264631942145E-01 -9.4134783357364E-01 1.5784444630683E+00 2.0009930248142E-01 -9.5971893395287E+00 + 128 1.2700000000000E+00 3.4331179267444E-01 -9.2555497623816E-01 1.5799685095823E+00 1.0500351390851E-01 -9.4210855645841E+00 + 129 1.2800000000000E+00 3.3413525492763E-01 -9.0975160365794E-01 1.5805504905402E+00 1.1694790882204E-02 -9.2398216434649E+00 + 130 1.2900000000000E+00 3.2511676453016E-01 -8.9394704628639E-01 1.5802085300942E+00 -7.9776613450617E-02 -9.0536663075544E+00 + 131 1.3000000000000E+00 3.1625628744110E-01 -8.7815045086801E-01 1.5789612414529E+00 -1.6936316000394E-01 -8.8628984284406E+00 + 132 1.3100000000000E+00 3.0755369909055E-01 -8.6237077568464E-01 1.5768276990792E+00 -2.5702014124578E-01 -8.6677980463722E+00 + 133 1.3200000000000E+00 2.9900878628686E-01 -8.4661678608478E-01 1.5738274107364E+00 -3.4270558371076E-01 -8.4686367313098E+00 + 134 1.3300000000000E+00 2.9062124916715E-01 -8.3089705028592E-01 1.5699802901989E+00 -4.2638028136257E-01 -8.2656969360440E+00 + 135 1.3400000000000E+00 2.8239070318848E-01 -8.1521993545469E-01 1.5653066291555E+00 -5.0800785589430E-01 -8.0592566979542E+00 + 136 1.3500000000000E+00 2.7431668115677E-01 -7.9959360406806E-01 1.5598270693172E+00 -5.8755465191348E-01 -7.8495880230315E+00 + 137 1.3600000000000E+00 2.6639863529074E-01 -7.8402601054848E-01 1.5535625752552E+00 -6.6498979984012E-01 -7.6369737946392E+00 + 138 1.3700000000000E+00 2.5863593931817E-01 -7.6852489817640E-01 1.5465344060915E+00 -7.4028520552395E-01 -7.4216832808524E+00 + 139 1.3800000000000E+00 2.5102789060154E-01 -7.5309779628099E-01 1.5387640886161E+00 -8.1341546454504E-01 -7.2039922216271E+00 + 140 1.3900000000000E+00 2.4357371229050E-01 -7.3775201769940E-01 1.5302733896451E+00 -8.8435795889309E-01 -6.9841737079840E+00 + 141 1.4000000000000E+00 2.3627255549833E-01 -7.2249465651495E-01 1.5210842888158E+00 -9.5309273022518E-01 -6.7624926436418E+00 + 142 1.4100000000000E+00 2.2912350149968E-01 -7.0733258606074E-01 1.5112189519964E+00 -1.0196025029387E+00 -6.5392187748928E+00 + 143 1.4200000000000E+00 2.2212556394691E-01 -6.9227245719243E-01 1.5006997043783E+00 -1.0838726769096E+00 -6.3146161476731E+00 + 144 1.4300000000000E+00 2.1527769110243E-01 -6.7732069682738E-01 1.4895490040600E+00 -1.1458912560944E+00 -6.0889426277615E+00 + 145 1.4400000000000E+00 2.0857876808426E-01 -6.6248350674522E-01 1.4777894162423E+00 -1.2056488256982E+00 -5.8624577960781E+00 + 146 1.4500000000000E+00 2.0202761912235E-01 -6.4776686264577E-01 1.4654435873009E+00 -1.2631385519135E+00 -5.6354147625563E+00 + 147 1.4600000000000E+00 1.9562300982300E-01 -6.3317651346561E-01 1.4525342194549E+00 -1.3183560860036E+00 -5.4080611939798E+00 + 148 1.4700000000000E+00 1.8936364943888E-01 -6.1871798094260E-01 1.4390840460230E+00 -1.3712995684193E+00 -5.1806451545129E+00 + 149 1.4800000000000E+00 1.8324819314215E-01 -6.0439655942980E-01 1.4251158065945E+00 -1.4219695777781E+00 -4.9534056397449E+00 + 150 1.4900000000000E+00 1.7727524429823E-01 -5.9021731595271E-01 1.4106522231694E+00 -1.4703690548724E+00 -4.7265780535847E+00 + 151 1.5000000000000E+00 1.7144335673779E-01 -5.7618509050313E-01 1.3957159765599E+00 -1.5165032895026E+00 -4.5003954738717E+00 + 152 1.5100000000000E+00 1.6575103702466E-01 -5.6230449656774E-01 1.3803296831556E+00 -1.5603798656429E+00 -4.2750830686398E+00 + 153 1.5200000000000E+00 1.6019674671724E-01 -5.4857992188581E-01 1.3645158723518E+00 -1.6020085829936E+00 -4.0508601522995E+00 + 154 1.5300000000000E+00 1.5477890462131E-01 -5.3501552942908E-01 1.3482969646523E+00 -1.6414014243779E+00 -3.8279437317714E+00 + 155 1.5400000000000E+00 1.4949588903185E-01 -5.2161525859917E-01 1.3316952499524E+00 -1.6785725079989E+00 -3.6065422312265E+00 + 156 1.5500000000000E+00 1.4434603996188E-01 -5.0838282663932E-01 1.3147328667053E+00 -1.7135379947372E+00 -3.3868582455562E+00 + 157 1.5600000000000E+00 1.3932766135615E-01 -4.9532173024962E-01 1.2974317816707E+00 -1.7463160622392E+00 -3.1690908438398E+00 + 158 1.5700000000000E+00 1.3443902328762E-01 -4.8243524740454E-01 1.2798137699874E+00 -1.7769268344439E+00 -2.9534301002464E+00 + 159 1.5800000000000E+00 1.2967836413483E-01 -4.6972643936462E-01 1.2619003962018E+00 -1.8053923012996E+00 -2.7400602322619E+00 + 160 1.5900000000000E+00 1.2504389273822E-01 -4.5719815287497E-01 1.2437129958022E+00 -1.8317362741375E+00 -2.5291606641850E+00 + 161 1.6000000000000E+00 1.2053379053347E-01 -4.4485302254602E-01 1.2252726573224E+00 -1.8559843222063E+00 -2.3209031805689E+00 + 162 1.6100000000000E+00 1.1614621366030E-01 -4.3269347340955E-01 1.2066002051333E+00 -1.8781636917281E+00 -2.1154516393961E+00 + 163 1.6200000000000E+00 1.1187929504468E-01 -4.2072172364317E-01 1.1877161830693E+00 -1.8983032382666E+00 -1.9129648439998E+00 + 164 1.6300000000000E+00 1.0773114645315E-01 -4.0893978745490E-01 1.1686408385513E+00 -1.9164333791725E+00 -1.7135950230295E+00 + 165 1.6400000000000E+00 1.0369986051739E-01 -3.9734947812468E-01 1.1493941073515E+00 -1.9325860075445E+00 -1.5174855937012E+00 + 166 1.6500000000000E+00 9.9783512727693E-02 -3.8595241119286E-01 1.1299955992759E+00 -1.9467944177431E+00 -1.3247739148143E+00 + 167 1.6600000000000E+00 9.5980163393853E-02 -3.7475000778913E-01 1.1104645843960E+00 -1.9590932503015E+00 -1.1355913650084E+00 + 168 1.6700000000000E+00 9.2287859572027E-02 -3.6374349809608E-01 1.0908199799463E+00 -1.9695184200519E+00 -9.5006110350307E-01 + 169 1.6800000000000E+00 8.8704636956375E-02 -3.5293392493987E-01 1.0710803379786E+00 -1.9781070323778E+00 -7.6829855044162E-01 + 170 1.6900000000000E+00 8.5228521734165E-02 -3.4232214750048E-01 1.0512638338379E+00 -1.9848973176281E+00 -5.9041374362981E-01 + 171 1.7000000000000E+00 8.1857532403220E-02 -3.3190884513384E-01 1.0313882551623E+00 -1.9899285751245E+00 -4.1650912627035E-01 + 172 1.7100000000000E+00 7.8589681550589E-02 -3.2169452130135E-01 1.0114709916086E+00 -1.9932410813144E+00 -2.4667854087827E-01 + 173 1.7200000000000E+00 7.5422977591439E-02 -3.1167950759703E-01 9.9152902551215E-01 -1.9948760221004E+00 -8.1010574128590E-02 + 174 1.7300000000000E+00 7.2355426467216E-02 -3.0186396786518E-01 9.7157892299543E-01 -1.9948754402146E+00 8.0413336219593E-02 + 175 1.7400000000000E+00 6.9385033302185E-02 -2.9224790240445E-01 9.5163682582611E-01 -1.9932821464075E+00 2.3752021007458E-01 + 176 1.7500000000000E+00 6.6509804017551E-02 -2.8283115224812E-01 9.3171844414450E-01 -1.9901396501941E+00 3.9024311019480E-01 + 177 1.7600000000000E+00 6.3727746902412E-02 -2.7361340351444E-01 9.1183904972685E-01 -1.9854921010081E+00 5.3852108581115E-01 + 178 1.7700000000000E+00 6.1036874140891E-02 -2.6459419182126E-01 8.9201346995624E-01 -1.9793842196507E+00 6.8230198375055E-01 + 179 1.7800000000000E+00 5.8435203294826E-02 -2.5577290675696E-01 8.7225608247849E-01 -1.9718612082262E+00 8.2153920065807E-01 + 180 1.7900000000000E+00 5.5920758741501E-02 -2.4714879640142E-01 8.5258081075587E-01 -1.9629687185842E+00 9.5619137756025E-01 + 181 1.8000000000000E+00 5.3491573065949E-02 -2.3872097188814E-01 8.3300111970085E-01 -1.9527527643004E+00 1.0862288868981E+00 + 182 1.8100000000000E+00 5.1145688407437E-02 -2.3048841200836E-01 8.1353001278551E-01 -1.9412596192681E+00 1.2116235468230E+00 + 183 1.8200000000000E+00 4.8881157759756E-02 -2.2244996783547E-01 7.9418002940926E-01 -1.9285358493842E+00 1.3323507581198E+00 + 184 1.8300000000000E+00 4.6696046225181E-02 -2.1460436738102E-01 7.7496324212259E-01 -1.9146281933004E+00 1.4484016069627E+00 + 185 1.8400000000000E+00 4.4588432221699E-02 -2.0695022027038E-01 7.5589125590189E-01 -1.8995834260721E+00 1.5597708154162E+00 + 186 1.8500000000000E+00 4.2556408643479E-02 -1.9948602241731E-01 7.3697520776022E-01 -1.8834484074497E+00 1.6664502961615E+00 + 187 1.8600000000000E+00 4.0598083974621E-02 -1.9221016070966E-01 7.1822576560090E-01 -1.8662700375382E+00 1.7684446579602E+00 + 188 1.8700000000000E+00 3.8711583355897E-02 -1.8512091770152E-01 6.9965312892465E-01 -1.8480950867808E+00 1.8657680212233E+00 + 189 1.8800000000000E+00 3.6895049604747E-02 -1.7821647628587E-01 6.8126703027991E-01 -1.8289702035551E+00 1.9584334101200E+00 + 190 1.8900000000000E+00 3.5146644188525E-02 -1.7149492436197E-01 6.6307673631274E-01 -1.8089418767955E+00 2.0464613774133E+00 + 191 1.9000000000000E+00 3.3464548151192E-02 -1.6495425948253E-01 6.4509105005639E-01 -1.7880563454688E+00 2.1298788979036E+00 + 192 1.9100000000000E+00 3.1846962993640E-02 -1.5859239347738E-01 6.2731831353310E-01 -1.7663595635695E+00 2.2087170555042E+00 + 193 1.9200000000000E+00 3.0292111507914E-02 -1.5240715704846E-01 6.0976641085351E-01 -1.7438971482904E+00 2.2830121929708E+00 + 194 1.9300000000000E+00 2.8798238565660E-02 -1.4639630433116E-01 5.9244277187506E-01 -1.7207143257823E+00 2.3528057146223E+00 + 195 1.9400000000000E+00 2.7363611861144E-02 -1.4055751741655E-01 5.7535437633399E-01 -1.6968558878225E+00 2.4181432123083E+00 + 196 1.9500000000000E+00 2.5986522609259E-02 -1.3488841083007E-01 5.5850775839970E-01 -1.6723661479860E+00 2.4790748932676E+00 + 197 1.9600000000000E+00 2.4665286198991E-02 -1.2938653596269E-01 5.4190901169121E-01 -1.6472888939771E+00 2.5356555236391E+00 + 198 1.9700000000000E+00 2.3398242802821E-02 -1.2404938544920E-01 5.2556379476475E-01 -1.6216673458709E+00 2.5879437882615E+00 + 199 1.9800000000000E+00 2.2183757942631E-02 -1.1887439748990E-01 5.0947733696665E-01 -1.5955441181130E+00 2.6360021933676E+00 + 200 1.9900000000000E+00 2.1020223012692E-02 -1.1385896011180E-01 4.9365444469078E-01 -1.5689611807963E+00 2.6798970716035E+00 + 201 2.0000000000000E+00 1.9906055760358E-02 -1.0900041536524E-01 4.7809950800846E-01 -1.5419598221119E+00 2.7196984305048E+00 + 202 2.0100000000000E+00 1.8839700725129E-02 -1.0429606345245E-01 4.6281650766518E-01 -1.5145806131593E+00 2.7554796227605E+00 + 203 2.0200000000000E+00 1.7819629636791E-02 -9.9743166784438E-02 4.4780902241846E-01 -1.4868633757853E+00 2.7873170728304E+00 + 204 2.0300000000000E+00 1.6844341773353E-02 -9.5338953962790E-02 4.3308023667673E-01 -1.4588471529821E+00 2.8152902148469E+00 + 205 2.0400000000000E+00 1.5912364279554E-02 -9.1080623683866E-02 4.1863294843850E-01 -1.4305701782349E+00 2.8394814254095E+00 + 206 2.0500000000000E+00 1.5022252446731E-02 -8.6965348561842E-02 4.0446957753356E-01 -1.4020698479371E+00 2.8599756882697E+00 + 207 2.0600000000000E+00 1.4172589954875E-02 -8.2990278868151E-02 3.9059217411667E-01 -1.3733826967457E+00 2.8768603438530E+00 + 208 2.0700000000000E+00 1.3361989077717E-02 -7.9152546184770E-02 3.7700242739954E-01 -1.3445443746888E+00 2.8902249706888E+00 + 209 2.0800000000000E+00 1.2589090851725E-02 -7.5449266969028E-02 3.6370167461050E-01 -1.3155896252296E+00 2.9001612826716E+00 + 210 2.0900000000000E+00 1.1852565209902E-02 -7.1877546027777E-02 3.5069091015947E-01 -1.2865522647810E+00 2.9067629355327E+00 + 211 2.1000000000000E+00 1.1151111081309E-02 -6.8434479898925E-02 3.3797079500573E-01 -1.2574651646849E+00 2.9101252037201E+00 + 212 2.1100000000000E+00 1.0483456457232E-02 -6.5117160138399E-02 3.2554166618393E-01 -1.2283602362454E+00 2.9103448362263E+00 + 213 2.1200000000000E+00 9.8483584249774E-03 -6.1922676511149E-02 3.1340354647579E-01 -1.1992684163227E+00 2.9075199857132E+00 + 214 2.1300000000000E+00 9.2446031702210E-03 -5.8848120084760E-02 3.0155615422188E-01 -1.1702196536358E+00 2.9017500485710E+00 + 215 2.1400000000000E+00 8.6710059489323E-03 -5.5890586224235E-02 2.8999891326588E-01 -1.1412428981242E+00 2.8931353148545E+00 + 216 2.1500000000000E+00 8.1264110298397E-03 -5.3047177486877E-02 2.7873096297776E-01 -1.1123660930342E+00 2.8817768744654E+00 + 217 2.1600000000000E+00 7.6096916084515E-03 -5.0315006416576E-02 2.6775116836126E-01 -1.0836161670318E+00 2.8677765267102E+00 + 218 2.1700000000000E+00 7.1197496936417E-03 -4.7691198236638E-02 2.5705813023339E-01 -1.0550190278274E+00 2.8512365997552E+00 + 219 2.1800000000000E+00 6.6555159678170E-03 -4.5172893440502E-02 2.4665019545743E-01 -1.0265995583273E+00 2.8322596933625E+00 + 220 2.1900000000000E+00 6.2159496216885E-03 -4.2757250280019E-02 2.3652546719919E-01 -9.9838161468831E-01 2.8109485603194E+00 + 221 2.2000000000000E+00 5.8000381646738E-03 -4.0441447151059E-02 2.2668181520193E-01 -9.7038802519725E-01 2.7874059947800E+00 + 222 2.2100000000000E+00 5.4067972119572E-03 -3.8222684876344E-02 2.1711688606480E-01 -9.4264059058075E-01 2.7617346832142E+00 + 223 2.2200000000000E+00 5.0352702492347E-03 -3.6098188885532E-02 2.0782811350969E-01 -9.1516008598389E-01 2.7340370250974E+00 + 224 2.2300000000000E+00 4.6845283761723E-03 -3.4065211292781E-02 1.9881272862072E-01 -8.8796626466533E-01 2.7044149719760E+00 + 225 2.2400000000000E+00 4.3536700295986E-03 -3.2121032872090E-02 1.9006777003791E-01 -8.6107786310159E-01 2.6729699200657E+00 + 226 2.2500000000000E+00 4.0418206874539E-03 -3.0262964931009E-02 1.8159009409547E-01 -8.3451260707390E-01 2.6398025947742E+00 + 227 2.2600000000000E+00 3.7481325545072E-03 -2.8488351083284E-02 1.7337638489284E-01 -8.0828721896150E-01 2.6050129146658E+00 + 228 2.2700000000000E+00 3.4717842308493E-03 -2.6794568921173E-02 1.6542316428713E-01 -7.8241742668359E-01 2.5686998293871E+00 + 229 2.2800000000000E+00 3.2119803641614E-03 -2.5179031588304E-02 1.5772680178585E-01 -7.5691797394983E-01 2.5309612243674E+00 + 230 2.2900000000000E+00 2.9679512867472E-03 -2.3639189254148E-02 1.5028352433441E-01 -7.3180263136371E-01 2.4918938233324E+00 + 231 2.3000000000000E+00 2.7389526383080E-03 -2.2172530491189E-02 1.4308942598782E-01 -7.0708420847835E-01 2.4515930792301E+00 + 232 2.3100000000000E+00 2.5242649754274E-03 -2.0776583555984E-02 1.3614047745572E-01 -6.8277456725020E-01 2.4101530443789E+00 + 233 2.3200000000000E+00 2.3231933687214E-03 -1.9448917575476E-02 1.2943253550612E-01 -6.5888463651110E-01 2.3676662780044E+00 + 234 2.3300000000000E+00 2.1350669885921E-03 -1.8187143640007E-02 1.2296135222047E-01 -6.3542442732833E-01 2.3242237618682E+00 + 235 2.3400000000000E+00 1.9592386805112E-03 -1.6988915804565E-02 1.1672258409159E-01 -6.1240304917153E-01 2.2799148164707E+00 + 236 2.3500000000000E+00 1.7950845307437E-03 -1.5851931999866E-02 1.1071180095470E-01 -5.8982872698591E-01 2.2348270129303E+00 + 237 2.3600000000000E+00 1.6420034234052E-03 -1.4773934855003E-02 1.0492449474384E-01 -5.6770881910741E-01 2.1890460885211E+00 + 238 2.3700000000000E+00 1.4994165897265E-03 -1.3752712433434E-02 9.9356088065226E-02 -5.4604983596989E-01 2.1426558710378E+00 + 239 2.3800000000000E+00 1.3667671503830E-03 -1.2786098884187E-02 9.4001942579449E-02 -5.2485745956639E-01 2.0957382178721E+00 + 240 2.3900000000000E+00 1.2435196517301E-03 -1.1871975010221E-02 8.8857367186402E-02 -5.0413656339814E-01 2.0483729576790E+00 + 241 2.4000000000000E+00 1.1291595967604E-03 -1.1008268755958E-02 8.3917626007640E-02 -4.8389123306828E-01 2.0006378299697E+00 + 242 2.4100000000000E+00 1.0231929715781E-03 -1.0192955616015E-02 7.9177946160504E-02 -4.6412478749078E-01 1.9526084218751E+00 + 243 2.4200000000000E+00 9.2514576817581E-04 -9.4240589672737E-03 7.4633525315895E-02 -4.4483980066188E-01 1.9043581268415E+00 + 244 2.4300000000000E+00 8.3456350426317E-04 -8.6996503264653E-03 7.0279539037285E-02 -4.2603812378471E-01 1.8559581053637E+00 + 245 2.4400000000000E+00 7.5101074088066E-04 -8.0178495354843E-03 6.6111147896500E-02 -4.0772090775039E-01 1.8074772486374E+00 + 246 2.4500000000000E+00 6.7407059851474E-04 -7.3768248766636E-03 6.2123504362797E-02 -3.8988862606300E-01 1.7589821388302E+00 + 247 2.4600000000000E+00 6.0334427240186E-04 -6.7747931203178E-03 5.8311759460634E-02 -3.7254109806876E-01 1.7105370211959E+00 + 248 2.4700000000000E+00 5.3845054768284E-04 -6.2100195068755E-03 5.4671069193920E-02 -3.5567751244125E-01 1.6622037827564E+00 + 249 2.4800000000000E+00 4.7902531505410E-04 -5.6808176659450E-03 5.1196600734770E-02 -3.3929645084629E-01 1.6140419343717E+00 + 250 2.4900000000000E+00 4.2472108753699E-04 -5.1855494746767E-03 4.7883538374360E-02 -3.2339591178496E-01 1.5661085960805E+00 + 251 2.5000000000000E+00 3.7520651895314E-04 -4.7226248578139E-03 4.4727089234787E-02 -3.0797333456292E-01 1.5184584861135E+00 + 252 2.5100000000000E+00 3.3016592468049E-04 -4.2905015318261E-03 4.1722488740976E-02 -2.9302562333965E-01 1.4711439134446E+00 + 253 2.5200000000000E+00 2.8929880524288E-04 -3.8876846955234E-03 3.8865005851497E-02 -2.7854917123812E-01 1.4242147768838E+00 + 254 2.5300000000000E+00 2.5231937324581E-04 -3.5127266695696E-03 3.6149948048501E-02 -2.6453988443953E-01 1.3777185685088E+00 + 255 2.5400000000000E+00 2.1895608416211E-04 -3.1642264873008E-03 3.3572666086873E-02 -2.5099320619910E-01 1.3317003814595E+00 + 256 2.5500000000000E+00 1.8895117144916E-04 -2.8408294392521E-03 3.1128558503699E-02 -2.3790414080385E-01 1.2862029181630E+00 + 257 2.5600000000000E+00 1.6206018643583E-04 -2.5412265737847E-03 2.8813075888731E-02 -2.2526727741572E-01 1.2412665028959E+00 + 258 2.5700000000000E+00 1.3805154341336E-04 -2.2641541561957E-03 2.6621724916839E-02 -2.1307681377456E-01 1.1969291008124E+00 + 259 2.5800000000000E+00 1.1670607033894E-04 -2.0083930886933E-03 2.4550072144668E-02 -2.0132657967502E-01 1.1532263394476E+00 + 260 2.5900000000000E+00 9.7816565517456E-05 -1.7727682935673E-03 2.2593747573651E-02 -1.9001006021816E-01 1.1101915331483E+00 + 261 2.6000000000000E+00 8.1187360629182E-05 -1.5561480618892E-03 2.0748447981729E-02 -1.7912041882503E-01 1.0678557087812E+00 + 262 2.6100000000000E+00 6.6633890437644E-05 -1.3574433700496E-03 1.9009940026202E-02 -1.6865051995857E-01 1.0262476363267E+00 + 263 2.6200000000000E+00 5.3982269473916E-05 -1.1756071663840E-03 1.7374063121027E-02 -1.5859295152849E-01 9.8539386274447E-01 + 264 2.6300000000000E+00 4.3068876002626E-05 -1.0096336301499E-03 1.5836732091834E-02 -1.4894004693902E-01 9.4531874806289E-01 + 265 2.6400000000000E+00 3.3739943527935E-05 -8.5855740505562E-04 1.4393939612209E-02 -1.3968390676892E-01 9.0604450383849E-01 + 266 2.6500000000000E+00 2.5851160071999E-05 -7.2145280947983E-04 1.3041758425257E-02 -1.3081642005655E-01 8.6759123378856E-01 + 267 2.6600000000000E+00 1.9267275472602E-05 -5.9743302556248E-04 1.1776343354273E-02 -1.2232928516264E-01 8.2997697703508E-01 + 268 2.6700000000000E+00 1.3861716879640E-05 -4.8564926921110E-04 1.0593933107046E-02 -1.1421403019078E-01 7.9321775351712E-01 + 269 2.6800000000000E+00 9.5162126340516E-06 -3.8528994306319E-04 9.4908518782935E-03 -1.0646203294501E-01 7.5732761151340E-01 + 270 2.6900000000000E+00 6.1204247064436E-06 -2.9557977444797E-04 8.4635107548268E-03 -9.9064540399804E-02 7.2231867692369E-01 + 271 2.7000000000000E+00 3.5715898106727E-06 -2.1577894022943E-04 7.5084089286095E-03 -9.2012687670573E-02 6.8820120419921E-01 + 272 2.7100000000000E+00 1.7741693319294E-06 -1.4518218047052E-04 6.6221347226483E-03 -8.5297516468698E-02 6.5498362859397E-01 + 273 2.7200000000000E+00 6.3950817107885E-07 -8.3117902770427E-05 5.8013664349292E-03 -7.8909993024394E-02 6.2267262007281E-01 + 274 2.7300000000000E+00 8.5502571664075E-08 -2.8947279005480E-05 5.0428730059204E-03 -7.2841025466037E-02 5.9127313856731E-01 + 275 2.7400000000000E+00 3.6277025349434E-08 1.7936663694881E-05 4.3435145149897E-03 -6.7081480638155E-02 5.6078849026009E-01 + 276 2.7500000000000E+00 4.2187028044418E-07 5.8109956133464E-05 3.7002425115215E-03 -6.1622200353654E-02 5.3122038483365E-01 + 277 2.7600000000000E+00 1.1779304947142E-06 9.2118602748695E-05 3.1101001863818E-03 -5.6454017070388E-02 5.0256899345871E-01 + 278 2.7700000000000E+00 2.2454195617136E-06 1.2047949821446E-04 2.5702223894963E-03 -5.1567768981605E-02 4.7483300765741E-01 + 279 2.7800000000000E+00 3.5703265870939E-06 1.4368134353045E-04 2.0778354995239E-03 -4.6954314516627E-02 4.4800969875770E-01 + 280 2.7900000000000E+00 5.1033905291551E-06 1.6218556004410E-04 1.6302571514691E-03 -4.2604546243098E-02 4.2209497770143E-01 + 281 2.8000000000000E+00 6.7998319588576E-06 1.7642720008051E-04 1.2248958282871E-03 -3.8509404170294E-02 3.9708345519803E-01 + 282 2.8100000000000E+00 8.6190938988892E-06 1.8681585286050E-04 8.5925032245936E-04 -3.4659888450865E-02 3.7296850205086E-01 + 283 2.8200000000000E+00 1.0524591704802E-05 1.9373654434673E-04 5.3090907357598E-04 -3.1047071476410E-02 3.4974230965327E-01 + 284 2.8300000000000E+00 1.2483471895081E-05 1.9755062994663E-04 2.3754938797210E-04 -2.7662109370121E-02 3.2739595045434E-01 + 285 2.8400000000000E+00 1.4466379879290E-05 1.9859667878442E-04 -2.3063453520238E-05 -2.4496252874168E-02 3.0591943817479E-01 + 286 2.8500000000000E+00 1.6447236476898E-05 1.9719134854331E-04 -2.5307719369041E-04 -2.1540857636756E-02 2.8530178779958E-01 + 287 2.8600000000000E+00 1.8403023130710E-05 1.9363024984240E-04 -4.5455369697839E-04 -1.8787393901863E-02 2.6553107520436E-01 + 288 2.8700000000000E+00 2.0313575716565E-05 1.8818879909490E-04 -6.2947014135322E-04 -1.6227455602923E-02 2.4659449635825E-01 + 289 2.8800000000000E+00 2.2161386807565E-05 1.8112305909434E-04 -7.7972029828242E-04 -1.3852768868892E-02 2.2847842598500E-01 + 290 2.8900000000000E+00 2.3931416291906E-05 1.7267056629172E-04 -9.0711589472648E-04 -1.1655199945754E-02 2.1116847549794E-01 + 291 2.9000000000000E+00 2.5610910184600E-05 1.6305114413361E-04 -1.0133880515431E-03 -9.6267625432406E-03 1.9464955020976E-01 + 292 2.9100000000000E+00 2.7189227503243E-05 1.5246770163579E-04 -1.1001887925010E-03 -7.7596246133254E-03 1.7890590570881E-01 + 293 2.9200000000000E+00 2.8657675054923E-05 1.4110701651014E-04 -1.1690926182031E-03 -6.0461145689171E-03 1.6392120333558E-01 + 294 2.9300000000000E+00 3.0009349968012E-05 1.2914050232301E-04 -1.2215981395921E-03 -4.4787269535898E-03 1.4967856468580E-01 + 295 2.9400000000000E+00 3.1238989822376E-05 1.1672495894157E-04 -1.2591297652293E-03 -3.0501275701933E-03 1.3616062504795E-01 + 296 2.9500000000000E+00 3.2342830189171E-05 1.0400330596831E-04 -1.2830394374447E-03 -1.7531580820802E-03 1.2334958572471E-01 + 297 2.9600000000000E+00 3.3318469425351E-05 9.1105298501214E-05 -1.2946084116937E-03 -5.8084009586571E-04 1.1122726513408E-01 + 298 2.9700000000000E+00 3.4164740531041E-05 7.8148224962602E-05 -1.2950490743383E-03 4.7362125993468E-04 9.9775148676628E-02 + 299 2.9800000000000E+00 3.4881589895869E-05 6.5237586563375E-05 -1.2855067937209E-03 1.4168342484898E-03 8.8974437299584E-02 + 300 2.9900000000000E+00 3.5469962747265E-05 5.2467758083370E-05 -1.2670617995948E-03 2.2552179176488E-03 7.8806094718609E-02 + 301 3.0000000000000E+00 3.5931695110032E-05 3.9922629801437E-05 -1.2407310865144E-03 2.9949999576789E-03 6.9250893262846E-02 + 302 3.0100000000000E+00 3.6269412092784E-05 2.7676230193912E-05 -1.2074703360410E-03 3.6422150109003E-03 6.0289458246075E-02 + 303 3.0200000000000E+00 3.6486432301835E-05 1.5793329450011E-05 -1.1681758540675E-03 4.2027034169560E-03 5.1902310875251E-02 + 304 3.0300000000000E+00 3.6586678195794E-05 4.3300234425653E-06 -1.1236865181519E-03 4.6821103802887E-03 4.4069909646391E-02 + 305 3.0400000000000E+00 3.6574592180600E-05 -6.6657017127098E-06 -1.0747857314900E-03 5.0858855433598E-03 3.6772690213416E-02 + 306 3.0500000000000E+00 3.6455058253489E-05 -1.7153424718918E-05 -1.0222033789380E-03 5.4192829513493E-03 2.9991103703235E-02 + 307 3.0600000000000E+00 3.6233328997685E-05 -2.7099763681288E-05 -9.6661778162067E-04 5.6873613917301E-03 2.3705653445458E-02 + 308 3.0700000000000E+00 3.5914957734801E-05 -3.6477870216403E-05 -9.0865764634774E-04 5.8949850933274E-03 1.7896930095752E-02 + 309 3.0800000000000E+00 3.5505735636732E-05 -4.5266943041208E-05 -8.4890400615620E-04 6.0468247685266E-03 1.2545645155931E-02 + 310 3.0900000000000E+00 3.5011633608268E-05 -5.3451760856797E-05 -7.8789214907659E-04 6.1473589825358E-03 7.6326628826892E-03 + 311 3.1000000000000E+00 3.4438748739404E-05 -6.1022234522766E-05 -7.2611353120434E-04 6.2008758337343E-03 3.1390305680064E-03 + 312 3.1100000000000E+00 3.3793255147858E-05 -6.7972978177858E-05 -6.6401767203950E-04 6.2114749288156E-03 -9.5399278691643E-04 + 313 3.1200000000000E+00 3.3081359006916E-05 -7.4302899315636E-05 -6.0201402803016E-04 6.1830696361837E-03 -4.6649094513372E-03 + 314 3.1300000000000E+00 3.2309257589171E-05 -8.0014807375629E-05 -5.4047384290522E-04 6.1193896019401E-03 -8.0119575459724E-03 + 315 3.1400000000000E+00 3.1483102122347E-05 -8.5115040799295E-05 -4.7973197100538E-04 6.0239835115098E-03 -1.1013087228243E-02 + 316 3.1500000000000E+00 3.0608964292982E-05 -8.9613112101640E-05 -4.2008867234881E-04 5.9002220818214E-03 -1.3685938468503E-02 + 317 3.1600000000000E+00 2.9692806202411E-05 -9.3521370799033E-05 -3.6181137627437E-04 5.7513012676608E-03 -1.6047820411128E-02 + 318 3.1700000000000E+00 2.8740453611805E-05 -9.6854683767022E-05 -3.0513641232697E-04 5.5802456667059E-03 -1.8115692297375E-02 + 319 3.1800000000000E+00 2.7757572293747E-05 -9.9630132761968E-05 -2.5027070595750E-04 5.3899121073151E-03 -1.9906145951309E-02 + 320 3.1900000000000E+00 2.6749647326022E-05 -1.0186672870167E-04 -1.9739343759678E-04 5.1829934040342E-03 -2.1435389771503E-02 + 321 3.2000000000000E+00 2.5721965161179E-05 -1.0358514235145E-04 -1.4665766340034E-04 4.9620222657085E-03 -2.2719234208360E-02 + 322 3.2100000000000E+00 2.4679598305286E-05 -1.0480745102355E-04 -9.8191896112571E-05 4.7293753412249E-03 -2.3773078715294E-02 + 323 3.2200000000000E+00 2.3627392457666E-05 -1.0555690087037E-04 -5.2101645031464E-05 4.4872773891599E-03 -2.4611900131958E-02 + 324 3.2300000000000E+00 2.2569955942239E-05 -1.0585768438226E-04 -8.4709134506476E-06 4.2378055555951E-03 -2.5250242483069E-02 + 325 3.2400000000000E+00 2.1511651301722E-05 -1.0573473262587E-04 3.2636346818451E-05 3.9828937480883E-03 -2.5702208149184E-02 + 326 3.2500000000000E+00 2.0456588882665E-05 -1.0521352182729E-04 7.1174825497628E-05 3.7243370900183E-03 -2.5981450370144E-02 + 327 3.2600000000000E+00 1.9408622302430E-05 -1.0431989381129E-04 1.0711648831291E-04 3.4637964448858E-03 -2.6101167042104E-02 + 328 3.2700000000000E+00 1.8371345624078E-05 -1.0307988988654E-04 1.4044925752788E-04 3.2028029945510E-03 -2.6074095777077E-02 + 329 3.2800000000000E+00 1.7348092149909E-05 -1.0151959768082E-04 1.7117573791116E-04 2.9427628627578E-03 -2.5912510175048E-02 + 330 3.2900000000000E+00 1.6341934658617E-05 -9.9665010495679E-05 1.9931198971738E-04 2.6849617677366E-03 -2.5628217283444E-02 + 331 3.3000000000000E+00 1.5355687015651E-05 -9.7541898692548E-05 2.2488634765998E-04 2.4305696970745E-03 -2.5232556183942E-02 + 332 3.3100000000000E+00 1.4391906982081E-05 -9.5175692655038E-05 2.4793828734877E-04 2.1806455883222E-03 -2.4736397683587E-02 + 333 3.3200000000000E+00 1.3452900169136E-05 -9.2591376859439E-05 2.6851733785582E-04 1.9361420105196E-03 -2.4150145051734E-02 + 334 3.3300000000000E+00 1.2540724965637E-05 -8.9813394572095E-05 2.8668204172363E-04 1.6979098300725E-03 -2.3483735751164E-02 + 335 3.3400000000000E+00 1.1657198401427E-05 -8.6865562734587E-05 3.0249896084719E-04 1.4667028577907E-03 -2.2746644125902E-02 + 336 3.3500000000000E+00 1.0803902777679E-05 -8.3770996529812E-05 3.1604172935448E-04 1.2431824610786E-03 -2.1947885004094E-02 + 337 3.3600000000000E+00 9.9821930411895E-06 -8.0552043225412E-05 3.2739015174828E-04 1.0279221393991E-03 -2.1096018160164E-02 + 338 3.3700000000000E+00 9.1932047390248E-06 -7.7230224764027E-05 3.3662934721232E-04 8.2141204701065E-04 -2.0199153607271E-02 + 339 3.3800000000000E+00 8.4378625424945E-06 -7.3826188736391E-05 3.4384893824622E-04 6.2406346288529E-04 -1.9264957662120E-02 + 340 3.3900000000000E+00 7.7168891842009E-06 -7.0359667187500E-05 3.4914228427496E-04 4.3621319236747E-04 -1.8300659724440E-02 + 341 3.4000000000000E+00 7.0308148066210E-06 -6.6849442932416E-05 3.5260575836555E-04 2.5812790152707E-04 -1.7313059740177E-02 + 342 3.4100000000000E+00 6.3799865753804E-06 -6.3313322818904E-05 3.5433806742659E-04 9.0008369799932E-05 -1.6308536293448E-02 + 343 3.4200000000000E+00 5.7645785625453E-06 -5.9768117652469E-05 3.5443961403759E-04 -6.8006337367219E-05 -1.5293055287299E-02 + 344 3.4300000000000E+00 5.1846017645965E-06 -5.6229628216133E-05 3.5301189999910E-04 -2.1583478931153E-04 -1.4272179165616E-02 + 345 3.4400000000000E+00 4.6399142645263E-06 -5.2712637135162E-05 3.5015696981352E-04 -3.5344920192004E-04 -1.3251076635358E-02 + 346 3.4500000000000E+00 4.1302314163461E-06 -4.9230906024555E-05 3.4597689389866E-04 -4.8087155251978E-04 -1.2234532834980E-02 + 347 3.4600000000000E+00 3.6551360627037E-06 -4.5797177696931E-05 3.4057328984195E-04 -5.9816979511587E-04 -1.1226959918590E-02 + 348 3.4700000000000E+00 3.2140886796265E-06 -4.2423182886471E-05 3.3404688121297E-04 -7.0545418648795E-04 -1.0232407994811E-02 + 349 3.4800000000000E+00 2.8064374574709E-06 -3.9119651283989E-05 3.2649709236349E-04 -8.0287372047381E-04 -9.2545763953662E-03 + 350 3.4900000000000E+00 2.4314282298169E-06 -3.5896326371121E-05 3.1802167847022E-04 -8.9061267891499E-04 -8.2968252201810E-03 + 351 3.5000000000000E+00 2.0882142550042E-06 -3.2761983853537E-05 3.0871638937554E-04 -9.6888729704282E-04 -7.3621871290437E-03 + 352 3.5100000000000E+00 1.7758657815251E-06 -2.9724453229555E-05 2.9867466625305E-04 -1.0379425497453E-03 -6.4533793326832E-03 + 353 3.5200000000000E+00 1.4933793950879E-06 -2.6790642284224E-05 2.8798736977079E-04 -1.0980490571367E-03 -5.5728157551936E-03 + 354 3.5300000000000E+00 1.2396870993934E-06 -2.3966564111014E-05 2.7674253859806E-04 -1.1495001134021E-03 -4.7226193165966E-03 + 355 3.5400000000000E+00 1.0136651195235E-06 -2.1257366425190E-05 2.6502517701737E-04 -1.1926088384297E-03 -3.9046343079986E-03 + 356 3.5500000000000E+00 8.1414240155744E-07 -1.8667362854290E-05 2.5291707037967E-04 -1.2277054535747E-03 -3.1204388245504E-03 + 357 3.5600000000000E+00 6.3990878705150E-07 -1.6200065927574E-05 2.4049662720288E-04 -1.2551346822772E-03 -2.3713572212468E-03 + 358 3.5700000000000E+00 4.8972285750771E-07 -1.3858221549474E-05 2.2783874662647E-04 -1.2752532743558E-03 -1.6584725641039E-03 + 359 3.5800000000000E+00 3.6231941675248E-07 -1.1643844621824E-05 2.1501470999630E-04 -1.2884276560473E-03 -9.8263903871297E-04 + 360 3.5900000000000E+00 2.5641662679707E-07 -9.5582557130895E-06 2.0209209536587E-04 -1.2950317019535E-03 -3.4449429897546E-04 + 361 3.6000000000000E+00 1.7072275501140E-07 -7.6021183707497E-06 1.8913471358277E-04 -1.2954446322751E-03 2.5552829386671E-04 + 362 3.6100000000000E+00 1.0394256630918E-07 -5.7754770960597E-06 1.7620256492512E-04 -1.2900490292225E-03 8.1718753906151E-04 + 363 3.6200000000000E+00 5.4783310724169E-08 -4.0777955083795E-06 1.6335181477899E-04 -1.2792289769333E-03 1.3404224277034E-03 + 364 3.6300000000000E+00 2.1960352080808E-08 -2.5079948215321E-06 1.5063478756649E-04 -1.2633683172275E-03 1.8253403264792E-03 + 365 3.6400000000000E+00 4.2023895534089E-09 -1.0644921359085E-06 1.3809997724699E-04 -1.2428490254511E-03 2.2722053734769E-03 + 366 3.6500000000000E+00 2.5631609307991E-10 2.5476130945905E-07 1.2579207377032E-04 -1.2180496988691E-03 2.6814270695748E-03 + 367 3.6600000000000E+00 8.8916813853202E-09 1.4522423411147E-06 1.1375200381526E-04 -1.1893441598451E-03 3.0535491190256E-03 + 368 3.6700000000000E+00 2.8904789010502E-08 2.5308184434400E-06 1.0201698516200E-04 -1.1571001681118E-03 3.3892385099176E-03 + 369 3.6800000000000E+00 5.9122416925402E-08 3.4937110116974E-06 9.0620593244500E-05 -1.1216782416179E-03 3.6892748692143E-03 + 370 3.6900000000000E+00 9.8405175524189E-08 4.3444593076585E-06 7.9592839039702E-05 -1.0834305822284E-03 3.9545400976806E-03 + 371 3.7000000000000E+00 1.4565051133074E-07 5.0868852311454E-06 6.8960257214645E-05 -1.0427001033442E-03 4.1860082996715E-03 + 372 3.7100000000000E+00 1.9979535798840E-07 5.7250590700389E-06 5.8746003352836E-05 -9.9981955732876E-04 4.3847360285289E-03 + 373 3.7200000000000E+00 2.5981845707033E-07 6.2632661805194E-06 4.8969959701528E-05 -9.5511075796615E-04 4.5518528403902E-03 + 374 3.7300000000000E+00 3.2474234217628E-07 6.7059748777910E-06 3.9648847809889E-05 -9.0888389683623E-04 4.6885521944755E-03 + 375 3.7400000000000E+00 3.9363501728936E-07 7.0578053455123E-06 3.0796348099148E-05 -8.6143694785292E-04 4.7960826715096E-03 + 376 3.7500000000000E+00 4.6561132137204E-07 7.3234999164219E-06 2.2423224345776E-05 -8.1305515893291E-04 4.8757395584570E-03 + 377 3.7600000000000E+00 5.3983400890339E-07 7.5078944921479E-06 1.4537453402755E-05 -7.6401062530743E-04 4.9288567655902E-03 + 378 3.7700000000000E+00 6.1551454703242E-07 7.6158913761937E-06 7.1443583375807E-06 -7.1456194230353E-04 4.9567991142179E-03 + 379 3.7800000000000E+00 6.9191364954612E-07 7.6524333967064E-06 2.4674495837278E-07 -6.6495393332164E-04 4.9609549750694E-03 + 380 3.7900000000000E+00 7.6834155883738E-07 7.6224794264274E-06 -6.1549594190125E-06 -6.1541744957571E-04 4.9427292722243E-03 + 381 3.8000000000000E+00 8.4415808921467E-07 7.5309813164374E-06 -1.2062565623301E-05 -5.6616923806584E-04 4.9035368533139E-03 + 382 3.8100000000000E+00 9.1877244755464E-07 7.3828621876354E-06 -1.7479981001981E-05 -5.1741187401798E-04 4.8447962155333E-03 + 383 3.8200000000000E+00 9.9164284360620E-07 7.1829962214989E-06 -2.2413067914182E-05 -4.6933375406357E-04 4.7679236076567E-03 + 384 3.8300000000000E+00 1.0622759044515E-06 6.9361897639940E-06 -2.6869501788312E-05 -4.2210914704350E-04 4.6743274770885E-03 + 385 3.8400000000000E+00 1.1302259091503E-06 6.6471639499302E-06 -3.0858630679109E-05 -3.7589829785536E-04 4.5654032935586E-03 + 386 3.8500000000000E+00 1.1950938538540E-06 6.3205386396330E-06 -3.4391335483942E-05 -3.3084758205292E-04 4.4425287135830E-03 + 387 3.8600000000000E+00 1.2565263659354E-06 5.9608177996533E-06 -3.7479892376608E-05 -2.8708970637247E-04 4.3070591061424E-03 + 388 3.8700000000000E+00 1.3142144770419E-06 5.5723762266060E-06 -4.0137837266643E-05 -2.4474395265997E-04 4.1603234206456E-03 + 389 3.8800000000000E+00 1.3678922700380E-06 5.1594476054367E-06 -4.2379832846067E-05 -2.0391646144610E-04 4.0036203942139E-03 + 390 3.8900000000000E+00 1.4173354157919E-06 4.7261139160590E-06 -4.4221538961168E-05 -1.6470055116475E-04 3.8382150991971E-03 + 391 3.9000000000000E+00 1.4623596048628E-06 4.2762960674611E-06 -4.5679485814316E-05 -1.2717707149226E-04 3.6653358078875E-03 + 392 3.9100000000000E+00 1.5028188996469E-06 3.8137458407418E-06 -4.6770951506612E-05 -9.1414784728940E-05 3.4861711878901E-03 + 393 3.9200000000000E+00 1.5386040035973E-06 3.3420389854357E-06 -4.7513842895504E-05 -5.7470775479364E-05 3.3018677980723E-03 + 394 3.9300000000000E+00 1.5696404744032E-06 2.8645695212075E-06 -4.7926581151688E-05 -2.5390882330931E-05 3.1135278942400E-03 + 395 3.9400000000000E+00 1.5958868816428E-06 2.3845451468173E-06 -4.8027991484623E-05 4.7898490991753E-06 2.9222075242515E-03 + 396 3.9500000000000E+00 1.6173329240657E-06 1.9049837265278E-06 -4.7837197479213E-05 3.3046695517227E-05 2.7289149062589E-03 + 397 3.9600000000000E+00 1.6339975216385E-06 1.4287108244246E-06 -4.7373520487129E-05 5.9364771470138E-05 2.5346090837800E-03 + 398 3.9700000000000E+00 1.6459268785288E-06 9.5835819892088E-07 -4.6656383434441E-05 8.3738530727163E-05 2.3401988383400E-03 + 399 3.9800000000000E+00 1.6531925478650E-06 4.9636325464308E-07 -4.5705220259670E-05 1.0617126066614E-04 2.1465418601224E-03 + 400 3.9900000000000E+00 1.6558894839043E-06 4.4969361076968E-08 -4.4539389913538E-05 1.2667456708320E-04 1.9544441555533E-03 + 401 4.0000000000000E+00 1.6541341096897E-06 -3.9377298988681E-07 -4.3178095882239E-05 1.4526785600104E-04 1.7646596877288E-03 + 402 4.0100000000000E+00 1.6480623973590E-06 -8.1800424680566E-07 -4.1640310798466E-05 1.6197781235434E-04 1.5778902354646E-03 + 403 4.0200000000000E+00 1.6378279684055E-06 -1.2260531349435E-06 -3.9944706139865E-05 1.7683787763755E-04 1.3947854594003E-03 + 404 4.0300000000000E+00 1.6236002326766E-06 -1.6164333189202E-06 -3.8109587468431E-05 1.8988773112574E-04 1.2159431653420E-03 + 405 4.0400000000000E+00 1.6055625513792E-06 -1.9878394330479E-06 -3.6152834405636E-05 2.0117277186314E-04 1.0419097521663E-03 + 406 4.0500000000000E+00 1.5839104557174E-06 -2.3391425532275E-06 -3.4091846188536E-05 2.1074360894307E-04 8.7318083225364E-04 + 407 4.0600000000000E+00 1.5588499040051E-06 -2.6693851346492E-06 -3.1943491999228E-05 2.1865555665962E-04 7.1020201477841E-04 + 408 4.0700000000000E+00 1.5305955949641E-06 -2.9777754848399E-06 -2.9724066388209E-05 2.2496813898724E-04 5.5336983873075E-04 + 409 4.0800000000000E+00 1.4993693423084E-06 -3.2636818231014E-06 -2.7449249715647E-05 2.2974460498486E-04 4.0303284413707E-04 + 410 4.0900000000000E+00 1.4653985005629E-06 -3.5266259434996E-06 -2.5134073120147E-05 2.3305145320210E-04 2.5949277401821E-04 + 411 4.1000000000000E+00 1.4289144691056E-06 -3.7662765882459E-06 -2.2792888501517E-05 2.3495797182327E-04 1.2300588821323E-04 + 412 4.1100000000000E+00 1.3901512522087E-06 -3.9824425067273E-06 -2.0439342771542E-05 2.3553578968028E-04 -6.2156119710167E-06 + 413 4.1200000000000E+00 1.3493440963649E-06 -4.1750653031703E-06 -1.8086356656787E-05 2.3485844362044E-04 -1.2800206765300E-04 + 414 4.1300000000000E+00 1.3067282000253E-06 -4.3442120923715E-06 -1.5746107753537E-05 2.3300096143258E-04 -2.4222476162976E-04 + 415 4.1400000000000E+00 1.2625374913390E-06 -4.4900679814244E-06 -1.3430017560363E-05 2.3003945961584E-04 -3.4879423945827E-04 + 416 4.1500000000000E+00 1.2170034918259E-06 -4.6129284869767E-06 -1.1148742608835E-05 2.2605076083834E-04 -4.4765857350131E-04 + 417 4.1600000000000E+00 1.1703542459359E-06 -4.7131918322486E-06 -8.9121691906122E-06 2.2111202637528E-04 -5.3880156420320E-04 + 418 4.1700000000000E+00 1.1228133348875E-06 -4.7913512472090E-06 -6.7294117485373E-06 2.1530040862477E-04 -6.2224090272612E-04 + 419 4.1800000000000E+00 1.0745989658717E-06 -4.8479872594150E-06 -4.6088146386623E-06 2.0869272173084E-04 -6.9802629582907E-04 + 420 4.1900000000000E+00 1.0259231341932E-06 -4.8837599949632E-06 -2.5579570576647E-06 2.0136513001983E-04 -7.6623755929840E-04 + 421 4.2000000000000E+00 9.7699086982340E-07 -4.8994015940151E-06 -5.8366103316260E-07 1.9339285773597E-04 -8.2698270196929E-04 + 422 4.2100000000000E+00 9.2799955118179E-07 -4.8957086626616E-06 1.3079978006354E-06 1.8484991567867E-04 -8.8039598826562E-04 + 423 4.2200000000000E+00 8.7913829947593E-07 -4.8735348898027E-06 3.1116767954383E-06 1.7580884889190E-04 -9.2663600618606E-04 + 424 4.2300000000000E+00 8.3058744483609E-07 -4.8337837985830E-06 4.8227504459762E-06 1.6634050324920E-04 -9.6588373743573E-04 + 425 4.2400000000000E+00 7.8251806096681E-07 -4.7774016404085E-06 6.4372922921619E-06 1.5651381032989E-04 -9.9834063362583E-04 + 426 4.2500000000000E+00 7.3509157567347E-07 -4.7053705354274E-06 7.9520548234920E-06 1.4639559327106E-04 -1.0242267216099E-03 + 427 4.2600000000000E+00 6.8845944334458E-07 -4.6187017640718E-06 9.3644474514748E-06 1.3605038959968E-04 -1.0437787208082E-03 + 428 4.2700000000000E+00 6.4276288670591E-07 -4.5184293270113E-06 1.0672512877013E-05 1.2554029390067E-04 -1.0572481990734E-03 + 429 4.2800000000000E+00 5.9813270163598E-07 -4.4056037463279E-06 1.1874901967656E-05 1.1492481869256E-04 -1.0648997634762E-03 + 430 4.2900000000000E+00 5.5468912004527E-07 -4.2812860867763E-06 1.2970847243652E-05 1.0426077219202E-04 -1.0670092833782E-03 + 431 4.3000000000000E+00 5.1254173496350E-07 -4.1465423092073E-06 1.3960135395187E-05 9.3602155154274E-05 -1.0638621724449E-03 + 432 4.3100000000000E+00 4.7178947778861E-07 -4.0024378484821E-06 1.4843078685115E-05 8.3000073359602E-05 -1.0557517075900E-03 + 433 4.3200000000000E+00 4.3252064938299E-07 -3.8500325070865E-06 1.5620485648725E-05 7.2502667193139E-05 -1.0429774073028E-03 + 434 4.3300000000000E+00 3.9481300129894E-07 -3.6903756594110E-06 1.6293631221849E-05 6.2155057456222E-05 -1.0258434702430E-03 + 435 4.3400000000000E+00 3.5873386216791E-07 -3.5245017068377E-06 1.6864226197465E-05 5.1999305568283E-05 -1.0046572616504E-03 + 436 4.3500000000000E+00 3.2434030910331E-07 -3.3534259032699E-06 1.7334386639320E-05 4.2074389657850E-05 -9.7972787840493E-04 + 437 4.3600000000000E+00 2.9167937891838E-07 -3.1781404436103E-06 1.7706602918288E-05 3.2416194008928E-05 -9.5136476809750E-04 + 438 4.3700000000000E+00 2.6078831687439E-07 -2.9996108685242E-06 1.7983708745047E-05 2.3057512060537E-05 -9.1987641717950E-04 + 439 4.3800000000000E+00 2.3169485957193E-07 -2.8187728053051E-06 1.8168850444808E-05 1.4028062494144E-05 -8.8556911526777E-04 + 440 4.3900000000000E+00 2.0441754990780E-07 -2.6365289722758E-06 1.8265456194658E-05 5.3545169380848E-06 -8.4874577817900E-04 + 441 4.4000000000000E+00 1.7896607909149E-07 -2.4537465262218E-06 1.8277205839511E-05 -2.9394606702352E-06 -8.0970485291309E-04 + 442 4.4100000000000E+00 1.5534165428481E-07 -2.2712546974275E-06 1.8208001069277E-05 -1.0833164183511E-05 -7.6873929129090E-04 + 443 4.4200000000000E+00 1.3353738953138E-07 -2.0898427019966E-06 1.8061936006412E-05 -1.8308785480207E-05 -7.2613559089067E-04 + 444 4.4300000000000E+00 1.1353871343673E-07 -1.9102579805064E-06 1.7843268726321E-05 -2.5351345498364E-05 -6.8217291987577E-04 + 445 4.4400000000000E+00 9.5323795915831E-08 -1.7332046870775E-06 1.7556393236486E-05 -3.1948616754549E-05 -6.3712230456607E-04 + 446 4.4500000000000E+00 7.8863987263195E-08 -1.5593424663158E-06 1.7205812386293E-05 -3.8091038210721E-05 -5.9124589354074E-04 + 447 4.4600000000000E+00 6.4124266866819E-08 -1.3892855062796E-06 1.6796111763072E-05 -4.3771623251137E-05 -5.4479629677145E-04 + 448 4.4700000000000E+00 5.1063703954746E-08 -1.2236018247697E-06 1.6331934265429E-05 -4.8985860978255E-05 -4.9801598711698E-04 + 449 4.4800000000000E+00 3.9635919647540E-08 -1.0628128277506E-06 1.5817955996610E-05 -5.3731612445145E-05 -4.5113678082527E-04 + 450 4.4900000000000E+00 2.9789554556925E-08 -9.0739309353129E-07 1.5258863074065E-05 -5.8009001724699E-05 -4.0437938226811E-04 + 451 4.5000000000000E+00 2.1468739130227E-08 -7.5777037747217E-07 1.4659329448895E-05 -6.1820302507495E-05 -3.5795299314280E-04 + 452 4.5100000000000E+00 1.4613558083269E-08 -6.1432584652849E-07 1.4023996144933E-05 -6.5169821863607E-05 -3.1205499408188E-04 + 453 4.5200000000000E+00 9.1605163179659E-09 -4.7739450459904E-07 1.3357451418651E-05 -6.8063780338807E-05 -2.6687068346156E-04 + 454 4.5300000000000E+00 5.0429975458954E-09 -3.4726581338190E-07 1.2664212232071E-05 -7.0510190114523E-05 -2.2257308027445E-04 + 455 4.5400000000000E+00 2.1917137742454E-09 -2.2418449493323E-07 1.1948707050100E-05 -7.2518731860514E-05 -1.7932278852647E-04 + 456 4.5500000000000E+00 5.3515120225579E-10 -1.0835149680195E-07 1.1215259638152E-05 -7.4100629514435E-05 -1.3726791423013E-04 + 457 4.5600000000000E+00 2.2899938158366E-16 7.4886115989308E-11 1.0468074348354E-05 -7.5268525584863E-05 -9.6544041591059E-05 + 458 4.5700000000000E+00 5.1157524206084E-10 1.0097774876589E-07 9.7112225814047E-06 -7.6036356135129E-05 -5.7274260233920E-05 + 459 4.5800000000000E+00 1.9942248567383E-09 1.9428018135984E-07 8.9486303521853E-06 -7.6419225499146E-05 -1.9569240347976E-05 + 460 4.5900000000000E+00 4.3717208057623E-09 2.7994376323326E-07 8.1840673580973E-06 -7.6433283460352E-05 1.6472641528369E-05 + 461 4.6000000000000E+00 7.5676364201263E-09 3.5796694694396E-07 7.4211370823418E-06 -7.6095602764118E-05 5.0765134416708E-05 + 462 4.6100000000000E+00 1.1505708049209E-08 4.2838335015571E-07 6.6632681277896E-06 -7.5424058620275E-05 8.3233902660566E-05 + 463 4.6200000000000E+00 1.6110175081493E-08 4.9125997474955E-07 5.9137068712924E-06 -7.4437211424114E-05 1.1381627577180E-04 + 464 4.6300000000000E+00 2.1306107077168E-08 5.4669534538265E-07 5.1755111172161E-06 -7.3154190882291E-05 1.4246096260465E-04 + 465 4.6400000000000E+00 2.7019708814339E-08 5.9481759956612E-07 4.4515449847979E-06 -7.1594583965527E-05 1.6912773192761E-04 + 466 4.6500000000000E+00 3.3178604922428E-08 6.3578253556330E-07 3.7444749287811E-06 -6.9778326486717E-05 1.9378706246147E-04 + 467 4.6600000000000E+00 3.9712109655573E-08 6.6977160817762E-07 3.0567667054277E-06 -6.7725597035258E-05 2.1641976403641E-04 + 468 4.6700000000000E+00 4.6551471184676E-08 6.9698992063487E-07 2.3906835039337E-06 -6.5456716271787E-05 2.3701657502116E-04 + 469 4.6800000000000E+00 5.3630097397611E-08 7.1766419598716E-07 1.7482850258791E-06 -6.2992049906944E-05 2.5557773700022E-04 + 470 4.6900000000000E+00 6.0883764869187E-08 7.3204072677488E-07 1.1314274470408E-06 -6.0351915018597E-05 2.7211254782854E-04 + 471 4.7000000000000E+00 6.8250801383186E-08 7.4038335988279E-07 5.4176440044503E-07 -5.7556492689877E-05 2.8663890117690E-04 + 472 4.7100000000000E+00 7.5672252235760E-08 7.4297147431817E-07 -1.9251254859374E-08 -5.4625744157712E-05 2.9918280921620E-04 + 473 4.7200000000000E+00 8.3092027022649E-08 7.4009797661328E-07 -5.5036485677579E-07 -5.1579331596471E-05 3.0977791273319E-04 + 474 4.7300000000000E+00 9.0457022848343E-08 7.3206735024885E-07 -1.0505165533098E-06 -4.8436545044639E-05 3.1846498548614E-04 + 475 4.7400000000000E+00 9.7717231637446E-08 7.1919371790835E-07 -1.5188372409627E-06 -4.5216233170146E-05 3.2529142785224E-04 + 476 4.7500000000000E+00 1.0482582748457E-07 7.0179895416299E-07 -1.9546438320929E-06 -4.1936739408241E-05 3.3031075688699E-04 + 477 4.7600000000000E+00 1.1173923350954E-07 6.8021086446046E-07 -2.3574339032218E-06 -3.8615843893113E-05 3.3358209680546E-04 + 478 4.7700000000000E+00 1.1841717352625E-07 6.5476139429353E-07 -2.7268797842731E-06 -3.5270709426163E-05 3.3516966451120E-04 + 479 4.7800000000000E+00 1.2482270455013E-07 6.2578491683052E-07 -3.0628221439306E-06 -3.1917833223943E-05 3.3514226019674E-04 + 480 4.7900000000000E+00 1.3092223195801E-07 5.9361659334788E-07 -3.3652631234509E-06 -2.8573003978479E-05 3.3357276309073E-04 + 481 4.8000000000000E+00 1.3668551055275E-07 5.5859077841961E-07 -3.6343590303101E-06 -2.5251263021004E-05 3.3053762751548E-04 + 482 4.8100000000000E+00 1.4208562835386E-07 5.2103952552757E-07 -3.8704127127953E-06 -2.1966871345353E-05 3.2611639192858E-04 + 483 4.8200000000000E+00 1.4709897604681E-07 4.8129116759940E-07 -4.0738656251878E-06 -1.8733281395016E-05 3.2039119654577E-04 + 484 4.8300000000000E+00 1.5170520377590E-07 4.3966895386620E-07 -4.2452895724320E-06 -1.5563112890872E-05 3.1344630598345E-04 + 485 4.8400000000000E+00 1.5588716341378E-07 3.9648980230338E-07 -4.3853783258655E-06 -1.2468134297621E-05 3.0536765166812E-04 + 486 4.8500000000000E+00 1.5963083923770E-07 3.5206312602957E-07 -4.4949390471172E-06 -9.4592484849619E-06 2.9624238520671E-04 + 487 4.8600000000000E+00 1.6292526768042E-07 3.0668972438520E-07 -4.5748835087134E-06 -6.5464822438310E-06 2.8615844083032E-04 + 488 4.8700000000000E+00 1.6576244591779E-07 2.6066079814381E-07 -4.6262193716213E-06 -3.7389809694973E-06 2.7520412312946E-04 + 489 4.8800000000000E+00 1.6813723128167E-07 2.1425703349766E-07 -4.6500413558341E-06 -1.0450069375890E-06 2.6346770668020E-04 + 490 4.8900000000000E+00 1.7004723174724E-07 1.6774776121838E-07 -4.6475223455306E-06 1.5280587521760E-06 2.5103704959348E-04 + 491 4.9000000000000E+00 1.7149268891152E-07 1.2139023452206E-07 -4.6199046866681E-06 3.9737098925578E-06 2.3799923434086E-04 + 492 4.9100000000000E+00 1.7247635382994E-07 7.5428975130048E-08 -4.5684914669578E-06 6.2863057257823E-06 2.2444022229723E-04 + 493 4.9200000000000E+00 1.7300335634681E-07 3.0095198495443E-08 -4.4946378564538E-06 8.4610582356847E-06 2.1044452564435E-04 + 494 4.9300000000000E+00 1.7308107026511E-07 -1.4393652034629E-08 -4.3997427439426E-06 1.0494015967472E-05 1.9609490707063E-04 + 495 4.9400000000000E+00 1.7271897335531E-07 -5.7834304246042E-08 -4.2852404390245E-06 1.2382045129052E-05 1.8147209473173E-04 + 496 4.9500000000000E+00 1.7192850337753E-07 -1.0003797806107E-07 -4.1525925418980E-06 1.4122807959438E-05 1.6665451668356E-04 + 497 4.9600000000000E+00 1.7072291293379E-07 -1.4083060927735E-07 -4.0032801889176E-06 1.5714738470159E-05 1.5171806279222E-04 + 498 4.9700000000000E+00 1.6911712106499E-07 -1.8005300994077E-07 -3.8387964344521E-06 1.7157015939988E-05 1.3673586279133E-04 + 499 4.9800000000000E+00 1.6712756329205E-07 -2.1756095569995E-07 -3.6606388863879E-06 1.8449536276445E-05 1.2177808477370E-04 + 500 4.9900000000000E+00 1.6477204311371E-07 -2.5322518892139E-07 -3.4703027760553E-06 1.9592881561070E-05 1.0691176014969E-04 + 501 5.0000000000000E+00 1.6206958202970E-07 -2.8693136364639E-07 -3.2692742215656E-06 2.0588287834424E-05 9.2200624992179E-05 + 502 5.0100000000000E+00 1.5904027019841E-07 -3.1857992552503E-07 -3.0590238070674E-06 2.1437611369304E-05 7.7704981698271E-05 + 503 5.0200000000000E+00 1.5570512082262E-07 -3.4808592142746E-07 -2.8410006360944E-06 2.2143293895147E-05 6.3481585305332E-05 + 504 5.0300000000000E+00 1.5208592467143E-07 -3.7537875752923E-07 -2.6166266215574E-06 2.2708326547619E-05 4.9583546651532E-05 + 505 5.0400000000000E+00 1.4820510707008E-07 -4.0040190236728E-07 -2.3872911296530E-06 2.3136212906766E-05 3.6060255842211E-05 + 506 5.0500000000000E+00 1.4408559054915E-07 -4.2311253407164E-07 -2.1543461205187E-06 2.3430931706107E-05 2.2957329420544E-05 + 507 5.0600000000000E+00 1.3975065903486E-07 -4.4348114376265E-07 -1.9191015549611E-06 2.3596898736770E-05 1.0316562866375E-05 + 508 5.0700000000000E+00 1.3522382590740E-07 -4.6149109488143E-07 -1.6828211700271E-06 2.3638928382395E-05 -1.8241184517063E-06 + 509 5.0800000000000E+00 1.3052870932308E-07 -4.7713814157169E-07 -1.4467187583796E-06 2.3562195509694E-05 -1.3430658477840E-05 + 510 5.0900000000000E+00 1.2568891025068E-07 -4.9042991160895E-07 -1.2119547298912E-06 2.3372196964641E-05 -2.4472807987984E-05 + 511 5.1000000000000E+00 1.2072789530947E-07 -5.0138535620232E-07 -9.7963303675111E-07 2.3074713079155E-05 -3.4923770963793E-05 + 512 5.1100000000000E+00 1.1566888815403E-07 -5.1003417395441E-07 -7.5079859467515E-07 2.2675770080200E-05 -4.4760486322959E-05 + 513 5.1200000000000E+00 1.1053476449897E-07 -5.1641620808566E-07 -5.2643499009253E-07 2.2181602754026E-05 -5.3963589399336E-05 + 514 5.1300000000000E+00 1.0534795242303E-07 -5.2058082056512E-07 -3.0746252941532E-07 2.1598620367368E-05 -6.2519932845525E-05 + 515 5.1400000000000E+00 1.0013034217504E-07 -5.2258625559693E-07 -9.4736762266833E-08 2.0933369356196E-05 -7.0418905755270E-05 + 516 5.1500000000000E+00 9.4903200292840E-08 -5.2249898509828E-07 1.1095271674995E-07 2.0192503426535E-05 -7.7653710465784E-05 + 517 5.1600000000000E+00 8.9687089074662E-08 -5.2039303950519E-07 3.0888315660940E-07 1.9382702829006E-05 -8.4211136786075E-05 + 518 5.1700000000000E+00 8.4501796161126E-08 -5.1634934303960E-07 4.9839910739860E-07 1.8510698878800E-05 -9.0086187656359E-05 + 519 5.1800000000000E+00 7.9366268853558E-08 -5.1045503941860E-07 6.7891267465125E-07 1.7583152077293E-05 -9.5288495542508E-05 + 520 5.1900000000000E+00 7.4298553540561E-08 -5.0280280922821E-07 8.4990312509839E-07 1.6607022144777E-05 -9.9807269760031E-05 + 521 5.2000000000000E+00 6.9315745489854E-08 -4.9349020663139E-07 1.0109167972506E-06 1.5589047639492E-05 -1.0365624229057E-04 + 522 5.2100000000000E+00 6.4433943433438E-08 -4.8261899366981E-07 1.1615647837340E-06 1.4536101750107E-05 -1.0668021014405E-04 + 523 5.2200000000000E+00 5.9668209130859E-08 -4.7029447223966E-07 1.3015278698610E-06 1.3453892152803E-05 -1.0925285511019E-04 + 524 5.2300000000000E+00 5.5032536745816E-08 -4.5662484721742E-07 1.4305487981907E-06 1.2348315495650E-05 -1.1149910165614E-04 + 525 5.2400000000000E+00 5.0539827013660E-08 -4.4172059378903E-07 1.5484427978174E-06 1.1226767975738E-05 -1.1430732472086E-04 + 526 5.2500000000000E+00 4.6201866436911E-08 -4.2569382994574E-07 1.6550546441255E-06 1.0093297680912E-05 -1.1586649184300E-04 + 527 5.2600000000000E+00 4.2029314797304E-08 -4.0865772500204E-07 1.7502968651695E-06 8.9534961118780E-06 -1.1501695118054E-04 + 528 5.2700000000000E+00 3.8031697744106E-08 -3.9072579154267E-07 1.8341284850172E-06 7.7992309611824E-06 -1.0900995683392E-04 + 529 5.2800000000000E+00 3.4217404082395E-08 -3.7201175252824E-07 1.9066325567192E-06 6.6602348689109E-06 -1.0248491835833E-04 + 530 5.2900000000000E+00 3.0593689796362E-08 -3.5262868512932E-07 1.9679536930143E-06 5.5640308220428E-06 -1.0089316733208E-04 + 531 5.3000000000000E+00 2.7166687139602E-08 -3.3268922850738E-07 2.0181219384375E-06 4.5726069097233E-06 -1.1021805442650E-04 + 532 5.3100000000000E+00 2.3941417953709E-08 -3.1230257078419E-07 2.0574365285453E-06 3.6121038959968E-06 -1.2634874981982E-04 + 533 5.3200000000000E+00 2.0921812201779E-08 -2.9157487935963E-07 2.0863171113048E-06 2.5291037122300E-06 -1.3758527917053E-04 + 534 5.3300000000000E+00 1.8110731191971E-08 -2.7061008710179E-07 2.1058388218173E-06 1.1788244423796E-06 -1.3497853009327E-04 + 535 5.3400000000000E+00 1.5509994442313E-08 -2.4951248494997E-07 2.1158373087327E-06 -3.8431072736680E-07 -1.1306336162260E-04 + 536 5.3500000000000E+00 1.3120410472121E-08 -2.2838988177477E-07 2.1128716451737E-06 -1.6754946240811E-06 -7.3307074876541E-05 + 537 5.3600000000000E+00 1.0941874891472E-08 -2.0733511564415E-07 2.0950001869168E-06 -2.3705987896701E-06 -2.0350033591651E-05 + 538 5.3700000000000E+00 8.9734583313283E-09 -1.8641995869890E-07 2.0599070667153E-06 -2.2313144538584E-06 3.9644405221822E-05 + 539 5.3800000000000E+00 7.2126244210379E-09 -1.6579380067613E-07 2.0248756086060E-06 -1.7132140881949E-06 6.0272539240771E-05 + 540 5.3900000000000E+00 5.6564366918718E-09 -1.4553950935344E-07 1.9983783174265E-06 -1.2859211183696E-06 1.4941652145019E-05 + 541 5.4000000000000E+00 4.3015605973097E-09 -1.2592464027824E-07 1.9937667421163E-06 -1.2732367372749E-06 -1.3379355671290E-04 + 542 5.4100000000000E+00 3.1437463730403E-09 -1.0655775170044E-07 1.9856189003378E-06 -2.7013231159141E-06 -3.2667057733097E-04 + 543 5.4200000000000E+00 2.1783068178851E-09 -8.7318444614341E-08 1.9518788514054E-06 -6.1438858301921E-06 -5.1139268940989E-04 + 544 5.4300000000000E+00 1.3949513724961E-09 -6.7948180474695E-08 1.8697152868545E-06 -1.2329207577603E-05 -6.2811080105596E-04 + 545 5.4400000000000E+00 7.9315141160048E-10 -4.9319942641602E-08 1.7220815578159E-06 -1.9878033813438E-05 -6.3906672668722E-04 + 546 5.4500000000000E+00 3.6884136016365E-10 -3.2551861409292E-08 1.5013104900347E-06 -2.6893563608503E-05 -5.2608692268020E-04 + 547 5.4600000000000E+00 1.1663926729099E-10 -1.8755959564449E-08 1.2029117031998E-06 -3.1405961147770E-05 -2.7717709114935E-04 + 548 5.4700000000000E+00 7.3220254443294E-12 -8.5481751853887E-09 8.5244932903759E-07 -3.2312837703632E-05 6.5932038219893E-05 + 549 5.4800000000000E+00 -1.4506905674577E-11 -1.8327381617769E-09 5.0673807352928E-07 -2.9781867632440E-05 4.0663620619005E-04 + 550 5.4900000000000E+00 1.1065059939086E-12 1.6293767220058E-09 2.1690987515593E-07 -2.4172365237800E-05 6.5775490910960E-04 + 551 5.5000000000000E+00 7.1957896452494E-12 2.3518542870603E-09 2.9441340774737E-08 -1.6285413000202E-05 7.4067484079938E-04 + 552 5.5100000000000E+00 7.4293793985358E-12 1.5030020061227E-09 -7.2212124956044E-08 -8.0196718629374E-06 6.9033843815550E-04 + 553 5.5200000000000E+00 8.6533695138881E-13 1.1073230934656E-10 -1.0123463780415E-07 -9.7319558313507E-07 5.3589608624898E-04 + 554 5.5300000000000E+00 2.9094155402658E-13 -5.3409833506878E-10 -8.4400018129776E-08 2.8385266121138E-06 3.2828187073061E-04 + 555 5.5400000000000E+00 1.5483874123784E-13 -6.0859023376677E-10 -4.2244187823544E-08 4.0753078363853E-06 1.1388939286389E-04 + 556 5.5500000000000E+00 2.7783393297853E-15 -2.8916942923655E-10 3.1409753513902E-09 3.4327833373741E-06 -6.1834036281783E-05 + 557 5.5600000000000E+00 -3.2674499575917E-13 -3.7603529568553E-11 2.7811752151663E-08 2.0804163866073E-06 -1.5028577091524E-04 + 558 5.5700000000000E+00 -5.5459193516679E-13 3.2451173920012E-11 2.8363711654801E-08 6.8548792024475E-07 -1.5264319251038E-04 + 559 5.5800000000000E+00 -3.3881611106834E-13 3.2628912663700E-11 1.4969941699027E-08 -4.7451193984815E-07 -1.0263777543924E-04 + 560 5.5900000000000E+00 0.0000000000000E+00 3.3767728001276E-12 -1.5146449349685E-10 -1.0794043582871E-06 -3.7823763989778E-05 + 561 5.6000000000000E+00 0.0000000000000E+00 9.4717537816936E-12 -4.4143663816171E-09 -1.0080109000333E-06 4.2437295910045E-06 + 562 5.6100000000000E+00 0.0000000000000E+00 6.9662963351447E-12 -4.1210448793789E-09 -5.4052628710934E-07 2.9369782110673E-05 + 563 5.6200000000000E+00 0.0000000000000E+00 6.4376046665684E-13 -8.4454519955145E-10 4.3906453208343E-08 3.5769618267005E-05 + 564 5.6300000000000E+00 0.0000000000000E+00 -2.1551929639570E-12 4.4574152860536E-11 2.5561755488592E-07 2.9637142361316E-05 + 565 5.6400000000000E+00 0.0000000000000E+00 -2.4855988871580E-12 3.0269239343047E-10 2.4329370313615E-07 1.4933667124808E-05 + 566 5.6500000000000E+00 0.0000000000000E+00 -1.0001719040109E-12 1.9056769714665E-10 9.5252139955905E-08 -1.5924071087034E-06 + 567 5.6600000000000E+00 0.0000000000000E+00 1.4821343005824E-13 8.1242027002945E-11 -1.8517813829540E-08 -1.0717822194258E-05 + 568 5.6700000000000E+00 0.0000000000000E+00 2.7770226048885E-13 8.5577920031169E-11 -4.1863621084831E-08 -1.0419544859972E-05 + 569 5.6800000000000E+00 0.0000000000000E+00 1.8921645101118E-13 4.5526829078417E-11 -3.0421544755365E-08 -5.1597280225100E-06 + 570 5.6900000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -3.7215453959010E-12 -3.3183164470669E-09 1.0926862840118E-06 + 571 5.7000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -2.1005719960218E-11 7.1960930428364E-10 2.5512843889968E-06 + 572 5.7100000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -1.9594589014840E-11 2.1945084948266E-09 2.1582928443099E-06 + 573 5.7200000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -4.9817466165161E-12 1.0578117466502E-09 5.8187815913417E-07 + 574 5.7300000000000E+00 0.0000000000000E+00 0.0000000000000E+00 1.7465650850184E-12 7.5411678426017E-10 -2.1826975260581E-07 + 575 5.7400000000000E+00 0.0000000000000E+00 0.0000000000000E+00 2.5139549233218E-12 7.0412692791175E-10 -3.6224914214192E-07 + 576 5.7500000000000E+00 0.0000000000000E+00 0.0000000000000E+00 1.4190691964767E-12 3.1139892215040E-10 -2.2484137455386E-07 + 577 5.7600000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -4.1845701242275E-14 -8.4479338359746E-11 -2.0837694360313E-08 + 578 5.7700000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -1.3088478506061E-13 -1.9364319184594E-10 7.8288905340933E-09 + 579 5.7800000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -1.1480437022639E-13 -1.5562081533134E-10 1.6871756921309E-08 + 580 5.7900000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -1.9141196533226E-14 -2.4564506180686E-11 7.1371701670775E-09 + 581 5.8000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 1.9250975743002E-11 7.0100500150980E-09 + 582 5.8100000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 2.4572052754407E-11 6.0357710457226E-09 + 583 5.8200000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 1.2523814562574E-11 2.3664629010087E-09 + 584 5.8300000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -6.8751033536732E-13 -9.3582002228989E-10 + 585 5.8400000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -1.7765994132252E-12 -1.7538817581140E-09 + 586 5.8500000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -1.4821184587610E-12 -1.3324356477270E-09 + 587 5.8600000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -2.0443503404030E-13 -1.6381191710057E-10 + 588 5.8700000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 5.0335789862651E-14 1.9424153136281E-10 + 589 5.8800000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 6.5265402948415E-14 2.3622022618044E-10 + 590 5.8900000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 3.4364634209576E-14 1.1985136279837E-10 + 591 5.9000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -7.8061296565361E-12 + 592 5.9100000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -2.0675473604723E-11 + 593 5.9200000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -1.7632119695098E-11 + 594 5.9300000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -3.2663318280309E-12 + 595 5.9400000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 8.3868060024559E-13 + 596 5.9500000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 1.1491600165116E-12 + 597 5.9600000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 6.6541701479568E-13 + 598 5.9700000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -8.1227092968016E-15 + 599 5.9800000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -2.9313981203294E-14 + 600 5.9900000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -2.8026838005393E-14 + 1 0.0000000000000E+00 8.6492087511576E-03 7.5898950798268E+01 1.8182964717041E+04 + 2 1.0000000000000E-02 8.6685331430122E-03 5.7548082370848E+01 1.3844112022512E+04 + 3 2.0000000000000E-02 8.7265246887720E-03 4.3586713328548E+01 1.0610597434208E+04 + 4 3.0000000000000E-02 8.8232384369704E-03 3.2839757225619E+01 8.1612268195679E+03 + 5 4.0000000000000E-02 8.9587658769047E-03 2.4550591844940E+01 6.2914344955091E+03 + 6 5.0000000000000E-02 9.1332345557351E-03 1.8181318747892E+01 4.8599856052453E+03 + 7 6.0000000000000E-02 9.3468075437353E-03 1.3318088324809E+01 3.7624359065834E+03 + 8 7.0000000000000E-02 9.5996827507556E-03 9.6360345233155E+00 2.9200893248911E+03 + 9 8.0000000000000E-02 9.8920920969573E-03 6.8783634318632E+00 2.2731936239226E+03 + 10 9.0000000000000E-02 1.0224300541455E-02 4.8415521791725E+00 1.7761919148744E+03 + 11 1.0000000000000E-01 1.0596604973079E-02 3.3641775581878E+00 1.3942558689869E+03 + 12 1.1000000000000E-01 1.1009332968024E-02 2.3182557500211E+00 1.1007057721649E+03 + 13 1.2000000000000E-01 1.1462841419657E-02 1.6024416906498E+00 8.7507203208413E+02 + 14 1.3000000000000E-01 1.1957515046225E-02 1.1366493180986E+00 7.0163026657095E+02 + 15 1.4000000000000E-01 1.2493764782630E-02 8.5777485969639E-01 5.6828980011358E+02 + 16 1.5000000000000E-01 1.3072026062808E-02 7.1628473524584E-01 4.6574760562645E+02 + 17 1.6000000000000E-01 1.3692756999557E-02 6.7348603737343E-01 3.8684253830092E+02 + 18 1.7000000000000E-01 1.4356436468958E-02 6.9933901406702E-01 3.2606125463045E+02 + 19 1.8000000000000E-01 1.5063562106716E-02 7.7070182241027E-01 2.7915936587647E+02 + 20 1.9000000000000E-01 1.5814648223932E-02 8.6992083583428E-01 2.4287037940507E+02 + 21 2.0000000000000E-01 1.6610223649912E-02 9.8369718922413E-01 2.1468170287545E+02 + 22 2.1000000000000E-01 1.7450829509682E-02 1.1021740368940E+00 1.9266204058085E+02 + 23 2.2000000000000E-01 1.8337016943899E-02 1.2182007197101E+00 1.7532831560770E+02 + 24 2.3000000000000E-01 1.9269344778762E-02 1.3267401671993E+00 1.6154308502927E+02 + 25 2.4000000000000E-01 2.0248377153498E-02 1.4243938149977E+00 1.5043550162417E+02 + 26 2.5000000000000E-01 2.1274681112826E-02 1.5090235409282E+00 1.4134042574400E+02 + 27 2.6000000000000E-01 2.2348824171650E-02 1.5794530552868E+00 1.3375147982320E+02 + 28 2.7000000000000E-01 2.3471371859025E-02 1.6352330425239E+00 1.2728477940860E+02 + 29 2.8000000000000E-01 2.4642885248216E-02 1.6764563128715E+00 1.2165083517203E+02 + 30 2.9000000000000E-01 2.5863918479405E-02 1.7036117651392E+00 1.1663273414796E+02 + 31 3.0000000000000E-01 2.7135016281310E-02 1.7174687334530E+00 1.1206918444468E+02 + 32 3.1000000000000E-01 2.8456711497715E-02 1.7189856176794E+00 1.0784135433519E+02 + 33 3.2000000000000E-01 2.9829522624566E-02 1.7092382559428E+00 1.0386268061360E+02 + 34 3.3000000000000E-01 3.1253951363016E-02 1.6893644320109E+00 1.0007099773270E+02 + 35 3.4000000000000E-01 3.2730480193438E-02 1.6605215144285E+00 9.6422475144848E+01 + 36 3.5000000000000E-01 3.4259569975168E-02 1.6238546966536E+00 9.2886959127906E+01 + 37 3.6000000000000E-01 3.5841657576397E-02 1.5804737229338E+00 8.9444403132058E+01 + 38 3.7000000000000E-01 3.7477153538350E-02 1.5314363547450E+00 8.6082140650899E+01 + 39 3.8000000000000E-01 3.9166439777625E-02 1.4777371531793E+00 8.2792809666863E+01 + 40 3.9000000000000E-01 4.0909867330300E-02 1.4203004222736E+00 7.9572780611711E+01 + 41 4.0000000000000E-01 4.2707754141165E-02 1.3599763805148E+00 7.6420973029725E+01 + 42 4.1000000000000E-01 4.4560382901260E-02 1.2975398090408E+00 7.3337971859465E+01 + 43 4.2000000000000E-01 4.6467998936689E-02 1.2336905723784E+00 7.0325374169284E+01 + 44 4.3000000000000E-01 4.8430808151525E-02 1.1690555272853E+00 6.7385312627638E+01 + 45 4.4000000000000E-01 5.0448975027512E-02 1.1041914327081E+00 6.4520113988549E+01 + 46 4.5000000000000E-01 5.2522620683159E-02 1.0395885532884E+00 6.1732060210401E+01 + 47 4.6000000000000E-01 5.4651820994746E-02 9.7567471361306E-01 5.9023227102674E+01 + 48 4.7000000000000E-01 5.6836604781750E-02 9.1281961318296E-01 5.6395381070225E+01 + 49 4.8000000000000E-01 5.9076952059157E-02 8.5133925500690E-01 5.3849918952442E+01 + 50 4.9000000000000E-01 6.1372792359156E-02 7.9150037554519E-01 5.1387839408900E+01 + 51 5.0000000000000E-01 6.3724003124753E-02 7.3352479185273E-01 4.9009736996539E+01 + 52 5.1000000000000E-01 6.6130408177894E-02 6.7759360437747E-01 4.6715812181533E+01 + 53 5.2000000000000E-01 6.8591776264764E-02 6.2385121192990E-01 4.4505892161115E+01 + 54 5.3000000000000E-01 7.1107819681032E-02 5.7240910966399E-01 4.2379458637858E+01 + 55 5.4000000000000E-01 7.3678192979908E-02 5.2334945217457E-01 4.0335679670512E+01 + 56 5.5000000000000E-01 7.6302491765990E-02 4.7672837258211E-01 3.8373443483562E+01 + 57 5.6000000000000E-01 7.8980251578006E-02 4.3257905521061E-01 3.6491392701015E+01 + 58 5.7000000000000E-01 8.1710946863656E-02 3.9091456455448E-01 3.4687957916735E+01 + 59 5.8000000000000E-01 8.4493990049887E-02 3.5173043699648E-01 3.2961389853995E+01 + 60 5.9000000000000E-01 8.7328730712023E-02 3.1500704444450E-01 3.1309789624407E+01 + 61 6.0000000000000E-01 9.0214454845264E-02 2.8071174091872E-01 2.9731136789464E+01 + 62 6.1000000000000E-01 9.3150384242152E-02 2.4880080431823E-01 2.8223315071130E+01 + 63 6.2000000000000E-01 9.6135675979635E-02 2.1922118627575E-01 2.6784135662581E+01 + 64 6.3000000000000E-01 9.9169422019389E-02 1.9191208328604E-01 2.5411358165286E+01 + 65 6.4000000000000E-01 1.0225064892509E-01 1.6680634226584E-01 2.4102709230998E+01 + 66 6.5000000000000E-01 1.0537831770022E-01 1.4383171344696E-01 2.2855899022410E+01 + 67 6.6000000000000E-01 1.0855132375004E-01 1.2291196308122E-01 2.1668635628383E+01 + 68 6.7000000000000E-01 1.1176849697108E-01 1.0396785789639E-01 2.0538637582135E+01 + 69 6.8000000000000E-01 1.1502860197160E-01 8.6918032624176E-02 1.9463644636048E+01 + 70 6.9000000000000E-01 1.1833033842607E-01 7.1679751256327E-02 1.8441426946850E+01 + 71 7.0000000000000E-01 1.2167234156654E-01 5.8169571995292E-02 1.7469792821346E+01 + 72 7.1000000000000E-01 1.2505318281373E-01 4.6303925171861E-02 1.6546595166693E+01 + 73 7.2000000000000E-01 1.2847137054994E-01 3.5999612715368E-02 1.5669736781484E+01 + 74 7.3000000000000E-01 1.3192535103596E-01 2.7174237094128E-02 1.4837174615052E+01 + 75 7.4000000000000E-01 1.3541350947350E-01 1.9746567001255E-02 1.4046923113154E+01 + 76 7.5000000000000E-01 1.3893417121438E-01 1.3636846449018E-02 1.3297056758700E+01 + 77 7.6000000000000E-01 1.4248560311708E-01 8.7670533567250E-03 1.2585711906897E+01 + 78 7.7000000000000E-01 1.4606601505105E-01 5.0611131745418E-03 1.1911088005111E+01 + 79 7.8000000000000E-01 1.4967356154832E-01 2.4450725792234E-03 1.1271448279079E+01 + 80 7.9000000000000E-01 1.5330634360156E-01 8.4723780763307E-04 1.0665119958934E+01 + 81 8.0000000000000E-01 1.5696241060725E-01 1.9828175920176E-04 1.0090494111331E+01 + 82 8.1000000000000E-01 1.6063976245176E-01 4.3132359808715E-04 9.5460251361205E+00 + 83 8.2000000000000E-01 1.6433635173780E-01 1.4819842182580E-03 9.0302299802279E+00 + 84 8.3000000000000E-01 1.6805008614782E-01 3.2884205983285E-03 8.5416871151734E+00 + 85 8.4000000000000E-01 1.7177883094043E-01 5.7913417659188E-03 8.0790353193568E+00 + 86 8.5000000000000E-01 1.7552041157535E-01 8.9340088117211E-03 7.6409723012677E+00 + 87 8.6000000000000E-01 1.7927261646155E-01 1.2662221139403E-02 7.2262531953980E+00 + 88 8.7000000000000E-01 1.8303319982268E-01 1.6924290907114E-02 6.8336889586412E+00 + 89 8.8000000000000E-01 1.8679988467342E-01 2.1671007407768E-02 6.4621446913872E+00 + 90 8.9000000000000E-01 1.9057036589964E-01 2.6855592946811E-02 6.1105379043249E+00 + 91 9.0000000000000E-01 1.9434231343452E-01 3.2433651605955E-02 5.7778367491090E+00 + 92 9.1000000000000E-01 1.9811337552261E-01 3.8363112127921E-02 5.4630582285084E+00 + 93 9.2000000000000E-01 2.0188118206302E-01 4.4604166019045E-02 5.1652663994001E+00 + 94 9.3000000000000E-01 2.0564334802239E-01 5.1119201842062E-02 4.8835705799775E+00 + 95 9.4000000000000E-01 2.0939747690813E-01 5.7872736559509E-02 4.6171235707807E+00 + 96 9.5000000000000E-01 2.1314116429165E-01 6.4831344687400E-02 4.3651198976060E+00 + 97 9.6000000000000E-01 2.1687200137139E-01 7.1963585928340E-02 4.1267940829897E+00 + 98 9.7000000000000E-01 2.2058757856462E-01 7.9239931871725E-02 3.9014189517697E+00 + 99 9.8000000000000E-01 2.2428548911738E-01 8.6632692275554E-02 3.6883039751864E+00 + 100 9.9000000000000E-01 2.2796333272100E-01 9.4115941378420E-02 3.4867936570778E+00 + 101 1.0000000000000E+00 2.3161871912433E-01 1.0166544463115E-01 3.2962659649382E+00 + 102 1.0100000000000E+00 2.3524927172995E-01 1.0925858618419E-01 3.1161308079278E+00 + 103 1.0200000000000E+00 2.3885263116330E-01 1.1687429741915E-01 2.9458285633342E+00 + 104 1.0300000000000E+00 2.4242645880322E-01 1.2449298676954E-01 2.7848286524845E+00 + 105 1.0400000000000E+00 2.4596844026285E-01 1.3209647103770E-01 2.6326281666718E+00 + 106 1.0500000000000E+00 2.4947628880991E-01 1.3966790837952E-01 2.4887505432976E+00 + 107 1.0600000000000E+00 2.5294774871555E-01 1.4719173309815E-01 2.3527442921161E+00 + 108 1.0700000000000E+00 2.5638059852141E-01 1.5465359235981E-01 2.2241817712071E+00 + 109 1.0800000000000E+00 2.5977265421485E-01 1.6204028492001E-01 2.1026580120808E+00 + 110 1.0900000000000E+00 2.6312177230268E-01 1.6933970192670E-01 1.9877895931406E+00 + 111 1.1000000000000E+00 2.6642585277430E-01 1.7654076984702E-01 1.8792135605717E+00 + 112 1.1100000000000E+00 2.6968284194564E-01 1.8363339554699E-01 1.7765863956070E+00 + 113 1.1200000000000E+00 2.7289073517586E-01 1.9060841353847E-01 1.6795830270181E+00 + 114 1.1300000000000E+00 2.7604757944942E-01 1.9745753539344E-01 1.5878958876029E+00 + 115 1.1400000000000E+00 2.7915147581686E-01 2.0417330131444E-01 1.5012340133797E+00 + 116 1.1500000000000E+00 2.8220058168814E-01 2.1074903383852E-01 1.4193221841530E+00 + 117 1.1600000000000E+00 2.8519311297343E-01 2.1717879364292E-01 1.3419001040841E+00 + 118 1.1700000000000E+00 2.8812734606658E-01 2.2345733741168E-01 1.2687216208781E+00 + 119 1.1800000000000E+00 2.9100161966782E-01 2.2958007771432E-01 1.1995539821900E+00 + 120 1.1900000000000E+00 2.9381433644242E-01 2.3554304483998E-01 1.1341771278493E+00 + 121 1.2000000000000E+00 2.9656396451341E-01 2.4134285052305E-01 1.0723830165083E+00 + 122 1.2100000000000E+00 2.9924903878685E-01 2.4697665348876E-01 1.0139749853329E+00 + 123 1.2200000000000E+00 3.0186816210922E-01 2.5244212673998E-01 9.5876714137103E-01 + 124 1.2300000000000E+00 3.0442000625707E-01 2.5773742649877E-01 9.0658378325825E-01 + 125 1.2400000000000E+00 3.0690331276010E-01 2.6286116270858E-01 8.5725885194928E-01 + 126 1.2500000000000E+00 3.0931689355936E-01 2.6781237099546E-01 8.1063540919539E-01 + 127 1.2600000000000E+00 3.1165963150326E-01 2.7259048597886E-01 7.6656514252476E-01 + 128 1.2700000000000E+00 3.1393048068453E-01 2.7719531581594E-01 7.2490789552332E-01 + 129 1.2800000000000E+00 3.1612846662214E-01 2.8162701785681E-01 6.8553122225633E-01 + 130 1.2900000000000E+00 3.1825268629280E-01 2.8588607528374E-01 6.4830996471684E-01 + 131 1.3000000000000E+00 3.2030230801726E-01 2.8997327460480E-01 6.1312585223548E-01 + 132 1.3100000000000E+00 3.2227657120708E-01 2.9388968387245E-01 5.7986712183515E-01 + 133 1.3200000000000E+00 3.2417478597828E-01 2.9763663150203E-01 5.4842815856452E-01 + 134 1.3300000000000E+00 3.2599633263849E-01 3.0121568557280E-01 5.1870915489450E-01 + 135 1.3400000000000E+00 3.2774066105485E-01 3.0462863350783E-01 4.9061578831091E-01 + 136 1.3500000000000E+00 3.2940728991004E-01 3.0787746204769E-01 4.6405891628342E-01 + 137 1.3600000000000E+00 3.3099580585438E-01 3.1096433745675E-01 4.3895428783485E-01 + 138 1.3700000000000E+00 3.3250586256185E-01 3.1389158593064E-01 4.1522227097430E-01 + 139 1.3800000000000E+00 3.3393717969833E-01 3.1666167420689E-01 3.9278759529188E-01 + 140 1.3900000000000E+00 3.3528954181041E-01 3.1927719041805E-01 3.7157910904115E-01 + 141 1.4000000000000E+00 3.3656279714299E-01 3.2174082526403E-01 3.5152955005700E-01 + 142 1.4100000000000E+00 3.3775685639415E-01 3.2405535361818E-01 3.3257532987198E-01 + 143 1.4200000000000E+00 3.3887169141562E-01 3.2622361671402E-01 3.1465633040322E-01 + 144 1.4300000000000E+00 3.3990733386692E-01 3.2824850508652E-01 2.9771571258554E-01 + 145 1.4400000000000E+00 3.4086387383122E-01 3.3013294245884E-01 2.8169973632637E-01 + 146 1.4500000000000E+00 3.4174145840085E-01 3.3187987077105E-01 2.6655759115582E-01 + 147 1.4600000000000E+00 3.4254029023979E-01 3.3349223654028E-01 2.5224123694274E-01 + 148 1.4700000000000E+00 3.4326062613045E-01 3.3497297872060E-01 2.3870525404797E-01 + 149 1.4800000000000E+00 3.4390277551163E-01 3.3632501819793E-01 2.2590670228983E-01 + 150 1.4900000000000E+00 3.4446709901401E-01 3.3755124901015E-01 2.1380498810759E-01 + 151 1.5000000000000E+00 3.4495400699931E-01 3.3865453133112E-01 2.0236173932613E-01 + 152 1.5100000000000E+00 3.4536395810866E-01 3.3963768620013E-01 1.9154068695073E-01 + 153 1.5200000000000E+00 3.4569745782517E-01 3.4050349192251E-01 1.8130755345361E-01 + 154 1.5300000000000E+00 3.4595505705540E-01 3.4125468201446E-01 1.7162994705420E-01 + 155 1.5400000000000E+00 3.4613735073382E-01 3.4189394452130E-01 1.6247726153933E-01 + 156 1.5500000000000E+00 3.4624497645360E-01 3.4242392250444E-01 1.5382058121764E-01 + 157 1.5600000000000E+00 3.4627861312692E-01 3.4284721547158E-01 1.4563259065107E-01 + 158 1.5700000000000E+00 3.4623897967711E-01 3.4316638151647E-01 1.3788748885345E-01 + 159 1.5800000000000E+00 3.4612683376461E-01 3.4338393993892E-01 1.3056090768738E-01 + 160 1.5900000000000E+00 3.4594297054804E-01 3.4350237413116E-01 1.2362983424536E-01 + 161 1.6000000000000E+00 3.4568822148133E-01 3.4352413453990E-01 1.1707253699184E-01 + 162 1.6100000000000E+00 3.4536345314716E-01 3.4345164154329E-01 1.1086849553548E-01 + 163 1.6200000000000E+00 3.4496956612661E-01 3.4328728811562E-01 1.0499833386165E-01 + 164 1.6300000000000E+00 3.4450749390443E-01 3.4303344218400E-01 9.9443756900674E-02 + 165 1.6400000000000E+00 3.4397820180889E-01 3.4269244861533E-01 9.4187490311701E-02 + 166 1.6500000000000E+00 3.4338268598468E-01 3.4226663079957E-01 8.9213223366238E-02 + 167 1.6600000000000E+00 3.4272197239719E-01 3.4175829182042E-01 8.4505554819492E-02 + 168 1.6700000000000E+00 3.4199711586584E-01 3.4116971522471E-01 8.0049941658134E-02 + 169 1.6800000000000E+00 3.4120919912423E-01 3.4050316541689E-01 7.5832650612780E-02 + 170 1.6900000000000E+00 3.4035933190408E-01 3.3976088771597E-01 7.1840712322422E-02 + 171 1.7000000000000E+00 3.3944865004038E-01 3.3894510811885E-01 6.8061878037022E-02 + 172 1.7100000000000E+00 3.3847831459434E-01 3.3805803281712E-01 6.4484578743844E-02 + 173 1.7200000000000E+00 3.3744951099112E-01 3.3710184751499E-01 6.1097886603064E-02 + 174 1.7300000000000E+00 3.3636344816882E-01 3.3607871659427E-01 5.7891478578897E-02 + 175 1.7400000000000E+00 3.3522135773554E-01 3.3499078216898E-01 5.4855602153993E-02 + 176 1.7500000000000E+00 3.3402449313096E-01 3.3384016306818E-01 5.1981043017084E-02 + 177 1.7600000000000E+00 3.3277412878922E-01 3.3262895378089E-01 4.9259094616739E-02 + 178 1.7700000000000E+00 3.3147155929974E-01 3.3135922339175E-01 4.6681529477529E-02 + 179 1.7800000000000E+00 3.3011809856286E-01 3.3003301453190E-01 4.4240572178815E-02 + 180 1.7900000000000E+00 3.2871507893744E-01 3.2865234236423E-01 4.1928873900508E-02 + 181 1.8000000000000E+00 3.2726385037730E-01 3.2721919361862E-01 3.9739488444602E-02 + 182 1.8100000000000E+00 3.2576577955429E-01 3.2573552568871E-01 3.7665849645754E-02 + 183 1.8200000000000E+00 3.2422224896540E-01 3.2420326579859E-01 3.5701750088761E-02 + 184 1.8300000000000E+00 3.2263465602195E-01 3.2262431024507E-01 3.3841321055241E-02 + 185 1.8400000000000E+00 3.2100441212181E-01 3.2100052371865E-01 3.2079013626260E-02 + 186 1.8500000000000E+00 3.1933294170812E-01 3.1933373870482E-01 3.0409580871907E-02 + 187 1.8600000000000E+00 3.1762168130647E-01 3.1762575496524E-01 2.8828061062920E-02 + 188 1.8700000000000E+00 3.1587207852599E-01 3.1587833909753E-01 2.7329761843389E-02 + 189 1.8800000000000E+00 3.1408559102910E-01 3.1409322417139E-01 2.5910245307306E-02 + 190 1.8900000000000E+00 3.1226368548404E-01 3.1227210943794E-01 2.4565313925234E-02 + 191 1.9000000000000E+00 3.1040783648594E-01 3.1041666010880E-01 2.3290997270698E-02 + 192 1.9100000000000E+00 3.0851952543018E-01 3.0852850720111E-01 2.2083539499048E-02 + 193 1.9200000000000E+00 3.0660023944030E-01 3.0660924744446E-01 2.0939387534454E-02 + 194 1.9300000000000E+00 3.0465147007379E-01 3.0466044324562E-01 1.9855179923461E-02 + 195 1.9400000000000E+00 3.0267470801257E-01 3.0268362270695E-01 1.8827736316099E-02 + 196 1.9500000000000E+00 3.0067143153747E-01 3.0068027969450E-01 1.7854047537942E-02 + 197 1.9600000000000E+00 2.9864309427517E-01 2.9865187395181E-01 1.6931266218772E-02 + 198 1.9700000000000E+00 2.9659112090076E-01 2.9659983125569E-01 1.6056697945629E-02 + 199 1.9800000000000E+00 2.9451690392460E-01 2.9452554361037E-01 1.5227792909917E-02 + 200 1.9900000000000E+00 2.9242180152949E-01 2.9243036947658E-01 1.4442138020170E-02 + 201 2.0000000000000E+00 2.9030713851166E-01 2.9031563403231E-01 1.3697449453738E-02 + 202 2.0100000000000E+00 2.8817420715610E-01 2.8818262946231E-01 1.2991565622273E-02 + 203 2.0200000000000E+00 2.8602426686199E-01 2.8603261527345E-01 1.2322440527402E-02 + 204 2.0300000000000E+00 2.8385854473914E-01 2.8386681863331E-01 1.1688137484384E-02 + 205 2.0400000000000E+00 2.8167823591561E-01 2.8168643472961E-01 1.1086823192846E-02 + 206 2.0500000000000E+00 2.7948450391913E-01 2.7949262714808E-01 1.0516762134925E-02 + 207 2.0600000000000E+00 2.7727848107219E-01 2.7728652826692E-01 9.9763112823504E-03 + 208 2.0700000000000E+00 2.7506126890062E-01 2.7506923966567E-01 9.4639150949990E-03 + 209 2.0800000000000E+00 2.7283393855527E-01 2.7284183254690E-01 8.9781007945424E-03 + 210 2.0900000000000E+00 2.7059753124470E-01 2.7060534816893E-01 8.5174738977439E-03 + 211 2.1000000000000E+00 2.6835305867751E-01 2.6836079828826E-01 8.0807139947922E-03 + 212 2.1100000000000E+00 2.6610150351290E-01 2.6610916561015E-01 7.6665707590124E-03 + 213 2.1200000000000E+00 2.6384381981822E-01 2.6385140424620E-01 7.2738601749955E-03 + 214 2.1300000000000E+00 2.6158093353228E-01 2.6158844017775E-01 6.9014609729602E-03 + 215 2.1400000000000E+00 2.5931374293343E-01 2.5932117172396E-01 6.5483112578863E-03 + 216 2.1500000000000E+00 2.5704311911137E-01 2.5705047001371E-01 6.2134053225235E-03 + 217 2.1600000000000E+00 2.5476990644190E-01 2.5477717946035E-01 5.8957906341206E-03 + 218 2.1700000000000E+00 2.5249492306362E-01 2.5250211823848E-01 5.5945649852098E-03 + 219 2.1800000000000E+00 2.5021896135599E-01 2.5022607876204E-01 5.3088737993699E-03 + 220 2.1900000000000E+00 2.4794278841800E-01 2.4794982816303E-01 5.0379075833817E-03 + 221 2.2000000000000E+00 2.4566714654678E-01 2.4567410877014E-01 4.7808995176799E-03 + 222 2.2100000000000E+00 2.4339275371562E-01 2.4339963858684E-01 4.5371231774870E-03 + 223 2.2200000000000E+00 2.4112030405089E-01 2.4112711176832E-01 4.3058903774138E-03 + 224 2.2300000000000E+00 2.3885046830728E-01 2.3885719909678E-01 4.0865491327388E-03 + 225 2.2400000000000E+00 2.3658389434101E-01 2.3659054845471E-01 3.8784817309127E-03 + 226 2.2500000000000E+00 2.3432120758061E-01 2.3432778529561E-01 3.6811029072740E-03 + 227 2.2600000000000E+00 2.3206301149474E-01 2.3206951311198E-01 3.4938581192347E-03 + 228 2.2700000000000E+00 2.2980988805693E-01 2.2981631389999E-01 3.3162219135516E-03 + 229 2.2800000000000E+00 2.2756239820675E-01 2.2756874862074E-01 3.1476963815483E-03 + 230 2.2900000000000E+00 2.2532108230721E-01 2.2532735765770E-01 2.9878096975173E-03 + 231 2.3000000000000E+00 2.2308646059812E-01 2.2309266127006E-01 2.8361147357403E-03 + 232 2.3100000000000E+00 2.2085903364511E-01 2.2086516004182E-01 2.6921877618321E-03 + 233 2.3200000000000E+00 2.1863928278419E-01 2.1864533532638E-01 2.5556271943395E-03 + 234 2.3300000000000E+00 2.1642767056156E-01 2.1643364968637E-01 2.4260524327900E-03 + 235 2.3400000000000E+00 2.1422464116854E-01 2.1423054732864E-01 2.3031027485747E-03 + 236 2.3500000000000E+00 2.1203062087146E-01 2.1203645453413E-01 2.1864362352136E-03 + 237 2.3600000000000E+00 2.0984601843631E-01 2.0985178008258E-01 2.0757288148054E-03 + 238 2.3700000000000E+00 2.0767122554805E-01 2.0767691567190E-01 1.9706732976080E-03 + 239 2.3800000000000E+00 2.0550661722452E-01 2.0551223633207E-01 1.8709784918695E-03 + 240 2.3900000000000E+00 2.0335255222473E-01 2.0335810083342E-01 1.7763683611597E-03 + 241 2.4000000000000E+00 2.0120937345147E-01 2.0121485208937E-01 1.6865812266638E-03 + 242 2.4100000000000E+00 1.9907740834824E-01 1.9908281755331E-01 1.6013690120056E-03 + 243 2.4200000000000E+00 1.9695696929032E-01 1.9696230960970E-01 1.5204965282645E-03 + 244 2.4300000000000E+00 1.9484835396996E-01 1.9485362595933E-01 1.4437407970509E-03 + 245 2.4400000000000E+00 1.9275184577566E-01 1.9275704999855E-01 1.3708904095870E-03 + 246 2.4500000000000E+00 1.9066771416544E-01 1.9067285119265E-01 1.3017449198285E-03 + 247 2.4600000000000E+00 1.8859621503411E-01 1.8860128544311E-01 1.2361142698054E-03 + 248 2.4700000000000E+00 1.8653759107451E-01 1.8654259544884E-01 1.1738182454607E-03 + 249 2.4800000000000E+00 1.8449207213266E-01 1.8449701106139E-01 1.1146859613332E-03 + 250 2.4900000000000E+00 1.8245987555686E-01 1.8246474963406E-01 1.0585553725257E-03 + 251 2.5000000000000E+00 1.8044120654067E-01 1.8044601636489E-01 1.0052728125221E-03 + 252 2.5100000000000E+00 1.7843625845984E-01 1.7844100463363E-01 9.5469255544837E-04 + 253 2.5200000000000E+00 1.7644521320313E-01 1.7644989633256E-01 9.0667640145835E-04 + 254 2.5300000000000E+00 1.7446824149708E-01 1.7447286219130E-01 8.6109328403189E-04 + 255 2.5400000000000E+00 1.7250550322472E-01 1.7251006209548E-01 8.1781889799970E-04 + 256 2.5500000000000E+00 1.7055714773821E-01 1.7056164539951E-01 7.7673534717242E-04 + 257 2.5600000000000E+00 1.6862331416556E-01 1.6862775123320E-01 7.3773081055709E-04 + 258 2.5700000000000E+00 1.6670413171125E-01 1.6670850880246E-01 7.0069922614999E-04 + 259 2.5800000000000E+00 1.6479971995101E-01 1.6480403768411E-01 6.6553999136024E-04 + 260 2.5900000000000E+00 1.6291018912066E-01 1.6291444811467E-01 6.3215767920583E-04 + 261 2.6000000000000E+00 1.6103564039903E-01 1.6103984127336E-01 6.0046176941822E-04 + 262 2.6100000000000E+00 1.5917616618516E-01 1.5918030955926E-01 5.7036639366354E-04 + 263 2.6200000000000E+00 1.5733185036961E-01 1.5733593686270E-01 5.4179009415273E-04 + 264 2.6300000000000E+00 1.5550276860017E-01 1.5550679883093E-01 5.1465559489950E-04 + 265 2.6400000000000E+00 1.5368898854180E-01 1.5369296312808E-01 4.8888958496841E-04 + 266 2.6500000000000E+00 1.5189057013102E-01 1.5189448968960E-01 4.6442251309282E-04 + 267 2.6600000000000E+00 1.5010756582472E-01 1.5011143097102E-01 4.4118839302322E-04 + 268 2.6700000000000E+00 1.4834002084345E-01 1.4834383219132E-01 4.1912461907058E-04 + 269 2.6800000000000E+00 1.4658797340938E-01 1.4659173157086E-01 3.9817179129826E-04 + 270 2.6900000000000E+00 1.4485145497877E-01 1.4485516056385E-01 3.7827354983077E-04 + 271 2.7000000000000E+00 1.4313049046920E-01 1.4313414408564E-01 3.5937641783087E-04 + 272 2.7100000000000E+00 1.4142509848158E-01 1.4142870073473E-01 3.4142965266279E-04 + 273 2.7200000000000E+00 1.3973529151702E-01 1.3973884300955E-01 3.2438510481204E-04 + 274 2.7300000000000E+00 1.3806107618848E-01 1.3806457752030E-01 3.0819708417385E-04 + 275 2.7400000000000E+00 1.3640245342758E-01 1.3640590519561E-01 2.9282223328736E-04 + 276 2.7500000000000E+00 1.3475941868631E-01 1.3476282148435E-01 2.7821940717982E-04 + 277 2.7600000000000E+00 1.3313196213399E-01 1.3313531655255E-01 2.6434955946258E-04 + 278 2.7700000000000E+00 1.3152006884929E-01 1.3152337547546E-01 2.5117563433755E-04 + 279 2.7800000000000E+00 1.2992371900767E-01 1.2992697842499E-01 2.3866246423091E-04 + 280 2.7900000000000E+00 1.2834288806407E-01 1.2834610085239E-01 2.2677667272901E-04 + 281 2.8000000000000E+00 1.2677754693106E-01 1.2678071366643E-01 2.1548658255726E-04 + 282 2.8100000000000E+00 1.2522766215246E-01 1.2523078340703E-01 2.0476212833674E-04 + 283 2.8200000000000E+00 1.2369319607263E-01 1.2369627241451E-01 1.9457477385074E-04 + 284 2.8300000000000E+00 1.2217410700125E-01 1.2217713899448E-01 1.8489743361288E-04 + 285 2.8400000000000E+00 1.2067034937403E-01 1.2067333757841E-01 1.7570439848371E-04 + 286 2.8500000000000E+00 1.1918187390902E-01 1.1918481888008E-01 1.6697126514242E-04 + 287 2.8600000000000E+00 1.1770862775897E-01 1.1771153004787E-01 1.5867486920885E-04 + 288 2.8700000000000E+00 1.1625055465953E-01 1.1625341481299E-01 1.5079322181272E-04 + 289 2.8800000000000E+00 1.1480759507356E-01 1.1481041363381E-01 1.4330544945397E-04 + 290 2.8900000000000E+00 1.1337968633152E-01 1.1338246383620E-01 1.3619173695401E-04 + 291 2.9000000000000E+00 1.1196676276800E-01 1.1196949975016E-01 1.2943327336135E-04 + 292 2.9100000000000E+00 1.1056875585460E-01 1.1057145284259E-01 1.2301220064343E-04 + 293 2.9200000000000E+00 1.0918559432905E-01 1.0918825184651E-01 1.1691156502041E-04 + 294 2.9300000000000E+00 1.0781720432080E-01 1.0781982288660E-01 1.1111527081530E-04 + 295 2.9400000000000E+00 1.0646350947302E-01 1.0646608960125E-01 1.0560803666787E-04 + 296 2.9500000000000E+00 1.0512443106127E-01 1.0512697326116E-01 1.0037535401539E-04 + 297 2.9600000000000E+00 1.0379988810862E-01 1.0380239288455E-01 9.5403447698121E-05 + 298 2.9700000000000E+00 1.0248979749763E-01 1.0249226534908E-01 9.0679238597210E-05 + 299 2.9800000000000E+00 1.0119407407897E-01 1.0119650550052E-01 8.6190308190311E-05 + 300 2.9900000000000E+00 9.9912630776958E-02 9.9915026258251E-02 8.1924864925126E-05 + 301 3.0000000000000E+00 9.8645378691939E-02 9.8647738717675E-02 7.7871712325860E-05 + 302 3.0100000000000E+00 9.7392227199670E-02 9.7394552249588E-02 7.4020218726139E-05 + 303 3.0200000000000E+00 9.6153084047721E-02 9.6155374596594E-02 7.0360288565758E-05 + 304 3.0300000000000E+00 9.4927855448992E-02 9.4930111966617E-02 6.6882335147142E-05 + 305 3.0400000000000E+00 9.3716446172386E-02 9.3718669123586E-02 6.3577254797059E-05 + 306 3.0500000000000E+00 9.2518759630724E-02 9.2520949475343E-02 6.0436402344879E-05 + 307 3.0600000000000E+00 9.1334697965950E-02 9.1336855158857E-02 5.7451567859222E-05 + 308 3.0700000000000E+00 9.0164162131697E-02 9.0166287122788E-02 5.4614954574284E-05 + 309 3.0800000000000E+00 8.9007051973273E-02 8.9009145207479E-02 5.1919157942416E-05 + 310 3.0900000000000E+00 8.7863266305124E-02 8.7865328222422E-02 4.9357145762122E-05 + 311 3.1000000000000E+00 8.6732702985847E-02 8.6734734021266E-02 4.6922239314061E-05 + 312 3.1100000000000E+00 8.5615258990793E-02 8.5617259574430E-02 4.4608095469051E-05 + 313 3.1200000000000E+00 8.4510830482330E-02 8.4512801039365E-02 4.2408689699349E-05 + 314 3.1300000000000E+00 8.3419312877827E-02 8.3421253828538E-02 4.0318299966167E-05 + 315 3.1400000000000E+00 8.2340600915401E-02 8.2342512675184E-02 3.8331491420027E-05 + 316 3.1500000000000E+00 8.1274588717492E-02 8.1276471696879E-02 3.6443101888028E-05 + 317 3.1600000000000E+00 8.0221169852320E-02 8.0223024457001E-02 3.4648228094713E-05 + 318 3.1700000000000E+00 7.9180237393269E-02 7.9182064024117E-02 3.2942212588621E-05 + 319 3.1800000000000E+00 7.8151683976265E-02 7.8153483029355E-02 3.1320631331448E-05 + 320 3.1900000000000E+00 7.7135401855180E-02 7.7137173721819E-02 2.9779281919950E-05 + 321 3.2000000000000E+00 7.6131282955329E-02 7.6133028022083E-02 2.8314172406455E-05 + 322 3.2100000000000E+00 7.5139218925101E-02 7.5140937573826E-02 2.6921510686753E-05 + 323 3.2200000000000E+00 7.4159101185770E-02 7.4160793793623E-02 2.5597694428801E-05 + 324 3.2300000000000E+00 7.3190820979547E-02 7.3192487919005E-02 2.4339301510295E-05 + 325 3.2400000000000E+00 7.2234269415895E-02 7.2235911054819E-02 2.3143080944821E-05 + 326 3.2500000000000E+00 7.1289337516180E-02 7.1290954217866E-02 2.2005944264514E-05 + 327 3.2600000000000E+00 7.0355916256684E-02 7.0357508379867E-02 2.0924957344050E-05 + 328 3.2700000000000E+00 6.9433896610027E-02 6.9435464508911E-02 1.9897332634334E-05 + 329 3.2800000000000E+00 6.8523169585050E-02 6.8524713609344E-02 1.8920421794749E-05 + 330 3.2900000000000E+00 6.7623626265185E-02 6.7625146760142E-02 1.7991708693246E-05 + 331 3.3000000000000E+00 6.6735157845368E-02 6.6736655151821E-02 1.7108802766288E-05 + 332 3.3100000000000E+00 6.5857655667533E-02 6.5859130121923E-02 1.6269432709198E-05 + 333 3.3200000000000E+00 6.4991011254704E-02 6.4992463189126E-02 1.5471440491334E-05 + 334 3.3300000000000E+00 6.4135116343768E-02 6.4136546086001E-02 1.4712775668177E-05 + 335 3.3400000000000E+00 6.3289862916912E-02 6.3291270790461E-02 1.3991489986547E-05 + 336 3.3500000000000E+00 6.2455143231814E-02 6.2456529555946E-02 1.3305732256767E-05 + 337 3.3600000000000E+00 6.1630849850576E-02 6.1632214940359E-02 1.2653743489276E-05 + 338 3.3700000000000E+00 6.0816875667478E-02 6.0818219833817E-02 1.2033852271368E-05 + 339 3.3800000000000E+00 6.0013113935542E-02 6.0014437485223E-02 1.1444470382422E-05 + 340 3.3900000000000E+00 5.9219458291989E-02 5.9220761527713E-02 1.0884088625271E-05 + 341 3.4000000000000E+00 5.8435802782572E-02 5.8437086002998E-02 1.0351272872557E-05 + 342 3.4100000000000E+00 5.7662041884860E-02 5.7663305384641E-02 9.8446603077523E-06 + 343 3.4200000000000E+00 5.6898070530467E-02 5.6899314600295E-02 9.3629558599003E-06 + 344 3.4300000000000E+00 5.6143784126295E-02 5.6145009052934E-02 8.9049288138097E-06 + 345 3.4400000000000E+00 5.5399078574778E-02 5.5400284641110E-02 8.4694095946946E-06 + 346 3.4500000000000E+00 5.4663850293194E-02 5.4665037778257E-02 8.0552867111009E-06 + 347 3.4600000000000E+00 5.3937996232052E-02 5.3939165411079E-02 7.6615038548037E-06 + 348 3.4700000000000E+00 5.3221413892587E-02 5.3222565037048E-02 7.2870571436462E-06 + 349 3.4800000000000E+00 5.2514001343387E-02 5.2515134721028E-02 6.9309925055063E-06 + 350 3.4900000000000E+00 5.1815657236186E-02 5.1816773111069E-02 6.5924031914947E-06 + 351 3.5000000000000E+00 5.1126280820841E-02 5.1127379453386E-02 6.2704274159069E-06 + 352 3.5100000000000E+00 5.0445771959520E-02 5.0446853606544E-02 5.9642461131645E-06 + 353 3.5200000000000E+00 4.9774031140130E-02 4.9775096054887E-02 5.6730808084641E-06 + 354 3.5300000000000E+00 4.9110959488997E-02 4.9112007921218E-02 5.3961915944845E-06 + 355 3.5400000000000E+00 4.8456458782839E-02 4.8457490978771E-02 5.1328752099624E-06 + 356 3.5500000000000E+00 4.7810431460034E-02 4.7811447662483E-02 4.8824632145601E-06 + 357 3.5600000000000E+00 4.7172780631225E-02 4.7173781079593E-02 4.6443202548681E-06 + 358 3.5700000000000E+00 4.6543410089265E-02 4.6544395019590E-02 4.4178424179596E-06 + 359 3.5800000000000E+00 4.5922224318541E-02 4.5923193963535E-02 4.2024556663651E-06 + 360 3.5900000000000E+00 4.5309128503676E-02 4.5310083092768E-02 3.9976143527556E-06 + 361 3.6000000000000E+00 4.4704028537653E-02 4.4704968297026E-02 3.8027998072763E-06 + 362 3.6100000000000E+00 4.4106831029361E-02 4.4107756181990E-02 3.6175189975130E-06 + 363 3.6200000000000E+00 4.3517443310591E-02 4.3518354076281E-02 3.4413032532923E-06 + 364 3.6300000000000E+00 4.2935773442493E-02 4.2936670037921E-02 3.2737070575008E-06 + 365 3.6400000000000E+00 4.2361730221527E-02 4.2362612860278E-02 3.1143068951474E-06 + 366 3.6500000000000E+00 4.1795223184906E-02 4.1796092077510E-02 2.9627001618242E-06 + 367 3.6600000000000E+00 4.1236162615559E-02 4.1237017969531E-02 2.8185041251779E-06 + 368 3.6700000000000E+00 4.0684459546633E-02 4.0685301566508E-02 2.6813549392953E-06 + 369 3.6800000000000E+00 4.0140025765536E-02 4.0140854652910E-02 2.5509067076385E-06 + 370 3.6900000000000E+00 3.9602773817558E-02 3.9603589771122E-02 2.4268305929457E-06 + 371 3.7000000000000E+00 3.9072617009062E-02 3.9073420224638E-02 2.3088139717153E-06 + 372 3.7100000000000E+00 3.8549469410275E-02 3.8550260080855E-02 2.1965596302644E-06 + 373 3.7200000000000E+00 3.8033245857690E-02 3.8034024173471E-02 2.0897850017968E-06 + 374 3.7300000000000E+00 3.7523861956088E-02 3.7524628104509E-02 1.9882214402170E-06 + 375 3.7400000000000E+00 3.7021234080203E-02 3.7021988245979E-02 1.8916135316240E-06 + 376 3.7500000000000E+00 3.6525279376031E-02 3.6526021741189E-02 1.7997184385230E-06 + 377 3.7600000000000E+00 3.6035915761805E-02 3.6036646505719E-02 1.7123052780438E-06 + 378 3.7700000000000E+00 3.5553061928648E-02 3.5553781228074E-02 1.6291545300975E-06 + 379 3.7800000000000E+00 3.5076637340907E-02 3.5077345370017E-02 1.5500574755729E-06 + 380 3.7900000000000E+00 3.4606562236193E-02 3.4607259166610E-02 1.4748156622675E-06 + 381 3.8000000000000E+00 3.4142757625127E-02 3.4143443625958E-02 1.4032403971909E-06 + 382 3.8100000000000E+00 3.3685145290813E-02 3.3685820528682E-02 1.3351522646325E-06 + 383 3.8200000000000E+00 3.3233647788036E-02 3.3234312427118E-02 1.2703806673254E-06 + 384 3.8300000000000E+00 3.2788188442209E-02 3.2788842644262E-02 1.2087633914768E-06 + 385 3.8400000000000E+00 3.2348691348070E-02 3.2349335272470E-02 1.1501461922672E-06 + 386 3.8500000000000E+00 3.1915081368144E-02 3.1915715171915E-02 1.0943824008729E-06 + 387 3.8600000000000E+00 3.1487284130977E-02 3.1487907968822E-02 1.0413325503663E-06 + 388 3.8700000000000E+00 3.1065226029150E-02 3.1065840053484E-02 9.9086402043774E-07 + 389 3.8800000000000E+00 3.0648834217082E-02 3.0649438578065E-02 9.4285069982031E-07 + 390 3.8900000000000E+00 3.0238036608644E-02 3.0238631454208E-02 8.9717266504237E-07 + 391 3.9000000000000E+00 2.9832761874563E-02 2.9833347350445E-02 8.5371587577945E-07 + 392 3.9100000000000E+00 2.9432939439659E-02 2.9433515689431E-02 8.1237188448729E-07 + 393 3.9200000000000E+00 2.9038499479893E-02 2.9039066644992E-02 7.7303756118331E-07 + 394 3.9300000000000E+00 2.8649372919261E-02 2.8649931139018E-02 7.3561483128991E-07 + 395 3.9400000000000E+00 2.8265491426512E-02 2.8266040838182E-02 7.0001042674489E-07 + 396 3.9500000000000E+00 2.7886787411726E-02 2.7887328150516E-02 6.6613564944499E-07 + 397 3.9600000000000E+00 2.7513194022738E-02 2.7513726221838E-02 6.3390614608614E-07 + 398 3.9700000000000E+00 2.7144645141429E-02 2.7145168932036E-02 6.0324169468708E-07 + 399 3.9800000000000E+00 2.6781075379878E-02 2.6781590891228E-02 5.7406600101568E-07 + 400 3.9900000000000E+00 2.6422420076393E-02 2.6422927435786E-02 5.4630650566048E-07 + 401 4.0000000000000E+00 2.6068615291419E-02 2.6069114624249E-02 5.1989420026051E-07 + 402 4.0100000000000E+00 2.5719597803339E-02 2.5720089233118E-02 4.9476345293333E-07 + 403 4.0200000000000E+00 2.5375305104155E-02 2.5375788752543E-02 4.7085184246652E-07 + 404 4.0300000000000E+00 2.5035675395082E-02 2.5036151381909E-02 4.4810000034125E-07 + 405 4.0400000000000E+00 2.4700647582032E-02 2.4701116025328E-02 4.2645146103968E-07 + 406 4.0500000000000E+00 2.4370161271016E-02 2.4370622287036E-02 4.0585251925850E-07 + 407 4.0600000000000E+00 2.4044156763456E-02 2.4044610466704E-02 3.8625209450330E-07 + 408 4.0700000000000E+00 2.3722575051418E-02 2.3723021554673E-02 3.6760160225644E-07 + 409 4.0800000000000E+00 2.3405357812768E-02 2.3405797227107E-02 3.4985483136583E-07 + 410 4.0900000000000E+00 2.3092447406253E-02 2.3092879841079E-02 3.3296782780780E-07 + 411 4.1000000000000E+00 2.2783786866526E-02 2.2784212429590E-02 3.1689878375996E-07 + 412 4.1100000000000E+00 2.2479319899096E-02 2.2479738696521E-02 3.0160793250386E-07 + 413 4.1200000000000E+00 2.2178990875226E-02 2.2179403011531E-02 2.8705744830267E-07 + 414 4.1300000000000E+00 2.1882744826783E-02 2.1883150404905E-02 2.7321135121187E-07 + 415 4.1400000000000E+00 2.1590527441022E-02 2.1590926562341E-02 2.6003541676262E-07 + 416 4.1500000000000E+00 2.1302285055342E-02 2.1302677819701E-02 2.4749708979052E-07 + 417 4.1600000000000E+00 2.1017964651987E-02 2.1018351157719E-02 2.3556540280888E-07 + 418 4.1700000000000E+00 2.0737513852713E-02 2.0737894196659E-02 2.2421089819072E-07 + 419 4.1800000000000E+00 2.0460880913422E-02 2.0461255190957E-02 2.1340555422789E-07 + 420 4.1900000000000E+00 2.0188014718767E-02 2.0188383023808E-02 2.0312271494487E-07 + 421 4.2000000000000E+00 1.9918864776712E-02 1.9919227201745E-02 1.9333702313174E-07 + 422 4.2100000000000E+00 1.9653381213079E-02 1.9653737849188E-02 1.8402435691869E-07 + 423 4.2200000000000E+00 1.9391514766069E-02 1.9391865702959E-02 1.7516176928909E-07 + 424 4.2300000000000E+00 1.9133216780774E-02 1.9133562106792E-02 1.6672743060822E-07 + 425 4.2400000000000E+00 1.8878439203664E-02 1.8878779005810E-02 1.5870057407781E-07 + 426 4.2500000000000E+00 1.8627134577058E-02 1.8627468941007E-02 1.5106144367063E-07 + 427 4.2600000000000E+00 1.8379256033584E-02 1.8379585043706E-02 1.4379124482562E-07 + 428 4.2700000000000E+00 1.8134757290631E-02 1.8135081030012E-02 1.3687209743214E-07 + 429 4.2800000000000E+00 1.7893592644801E-02 1.7893911195259E-02 1.3028699112900E-07 + 430 4.2900000000000E+00 1.7655716966346E-02 1.7656030408453E-02 1.2401974291508E-07 + 431 4.3000000000000E+00 1.7421085693613E-02 1.7421394106711E-02 1.1805495665163E-07 + 432 4.3100000000000E+00 1.7189654827483E-02 1.7189958289703E-02 1.1237798471560E-07 + 433 4.3200000000000E+00 1.6961380925816E-02 1.6961679514098E-02 1.0697489145780E-07 + 434 4.3300000000000E+00 1.6736221097902E-02 1.6736514888009E-02 1.0183241841034E-07 + 435 4.3400000000000E+00 1.6514132998911E-02 1.6514422065450E-02 9.6937951342357E-08 + 436 4.3500000000000E+00 1.6295074824361E-02 1.6295359240798E-02 9.2279488750742E-08 + 437 4.3600000000000E+00 1.6079005304590E-02 1.6079285143269E-02 8.7845612017753E-08 + 438 4.3700000000000E+00 1.5865883699241E-02 1.5866159031398E-02 8.3625457011854E-08 + 439 4.3800000000000E+00 1.5655669791763E-02 1.5655940687546E-02 7.9608687003378E-08 + 440 4.3900000000000E+00 1.5448323883923E-02 1.5448590412407E-02 7.5785467027218E-08 + 441 4.4000000000000E+00 1.5243806790339E-02 1.5244069019540E-02 7.2146439393492E-08 + 442 4.4100000000000E+00 1.5042079833028E-02 1.5042337829921E-02 6.8682700431664E-08 + 443 4.4200000000000E+00 1.4843104835972E-02 1.4843358666508E-02 6.5385778426718E-08 + 444 4.4300000000000E+00 1.4646844119713E-02 1.4647093848831E-02 6.2247612525937E-08 + 445 4.4400000000000E+00 1.4453260495959E-02 1.4453506187603E-02 5.9260532774727E-08 + 446 4.4500000000000E+00 1.4262317262220E-02 1.4262558979355E-02 5.6417241088931E-08 + 447 4.4600000000000E+00 1.4073978196470E-02 1.4074216001093E-02 5.3710793124164E-08 + 448 4.4700000000000E+00 1.3888207551825E-02 1.3888441504986E-02 5.1134581117242E-08 + 449 4.4800000000000E+00 1.3704970051262E-02 1.3705200213073E-02 4.8682317473380E-08 + 450 4.4900000000000E+00 1.3524230882353E-02 1.3524457312002E-02 4.6348019198285E-08 + 451 4.5000000000000E+00 1.3345955692032E-02 1.3346178447801E-02 4.4125993119257E-08 + 452 4.5100000000000E+00 1.3170110581395E-02 1.3170329720671E-02 4.2010821752583E-08 + 453 4.5200000000000E+00 1.2996662100525E-02 1.2996877679813E-02 3.9997349931294E-08 + 454 4.5300000000000E+00 1.2825577243351E-02 1.2825789318289E-02 3.8080672057941E-08 + 455 4.5400000000000E+00 1.2656823442537E-02 1.2657032067909E-02 3.6256119953256E-08 + 456 4.5500000000000E+00 1.2490368564408E-02 1.2490573794154E-02 3.4519251359877E-08 + 457 4.5600000000000E+00 1.2326180903902E-02 1.2326382791135E-02 3.2865838945726E-08 + 458 4.5700000000000E+00 1.2164229179565E-02 1.2164427776581E-02 3.1291859862154E-08 + 459 4.5800000000000E+00 1.2004482528570E-02 1.2004677886863E-02 2.9793485848712E-08 + 460 4.5900000000000E+00 1.1846910501785E-02 1.1847102672055E-02 2.8367073753424E-08 + 461 4.6000000000000E+00 1.1691483058861E-02 1.1691672091029E-02 2.7009156564168E-08 + 462 4.6100000000000E+00 1.1538170563369E-02 1.1538356506588E-02 2.5716434872933E-08 + 463 4.6200000000000E+00 1.1386943777966E-02 1.1387126680635E-02 2.4485768721184E-08 + 464 4.6300000000000E+00 1.1237773859606E-02 1.1237953769375E-02 2.3314169887507E-08 + 465 4.6400000000000E+00 1.1090632354774E-02 1.1090809318564E-02 2.2198794524292E-08 + 466 4.6500000000000E+00 1.0945491194779E-02 1.0945665258787E-02 2.1136936143917E-08 + 467 4.6600000000000E+00 1.0802322691066E-02 1.0802493900777E-02 2.0126018985197E-08 + 468 4.6700000000000E+00 1.0661099530575E-02 1.0661267930776E-02 1.9163591660408E-08 + 469 4.6800000000000E+00 1.0521794771143E-02 1.0521960405929E-02 1.8247321124523E-08 + 470 4.6900000000000E+00 1.0384381836935E-02 1.0384544749724E-02 1.7374986965060E-08 + 471 4.7000000000000E+00 1.0248834513925E-02 1.0248994747465E-02 1.6544475922868E-08 + 472 4.7100000000000E+00 1.0115126945408E-02 1.0115284541788E-02 1.5753776709684E-08 + 473 4.7200000000000E+00 9.9832336275551E-03 9.9833886282167E-03 1.5000975082421E-08 + 474 4.7300000000000E+00 9.8531294050138E-03 9.8532818507595E-03 1.4284249127287E-08 + 475 4.7400000000000E+00 9.7247894665385E-03 9.7249393975420E-03 1.3601864801107E-08 + 476 4.7500000000000E+00 9.5981893406686E-03 9.5983367964843E-03 1.2952171682416E-08 + 477 4.7600000000000E+00 9.4733048914450E-03 9.4734499110177E-03 1.2333598912782E-08 + 478 4.7700000000000E+00 9.3501123141665E-03 9.3502549358403E-03 1.1744651360148E-08 + 479 4.7800000000000E+00 9.2285881311871E-03 9.2287283927150E-03 1.1183905953384E-08 + 480 4.7900000000000E+00 9.1087091877545E-03 9.1088471263071E-03 1.0650008189175E-08 + 481 4.8000000000000E+00 8.9904526478881E-03 8.9905883000627E-03 1.0141668830040E-08 + 482 4.8100000000000E+00 8.8737959902985E-03 8.8739293921280E-03 9.6576607420696E-09 + 483 4.8200000000000E+00 8.7587170043479E-03 8.7588481913089E-03 9.1968158884170E-09 + 484 4.8300000000000E+00 8.6451937860494E-03 8.6453227930714E-03 8.7580224869678E-09 + 485 4.8400000000000E+00 8.5332047341093E-03 8.5333315955826E-03 8.3402222821827E-09 + 486 4.8500000000000E+00 8.4227285460084E-03 8.4228532957924E-03 7.9424079571709E-09 + 487 4.8600000000000E+00 8.3137442141235E-03 8.3138668855551E-03 7.5636206865945E-09 + 488 4.8700000000000E+00 8.2062310218907E-03 8.2063516477920E-03 7.2029477828437E-09 + 489 4.8800000000000E+00 8.1001685400079E-03 8.1002871526943E-03 6.8595204693905E-09 + 490 4.8900000000000E+00 7.9955366226778E-03 7.9956532539656E-03 6.5325117711170E-09 + 491 4.9000000000000E+00 7.8923154038909E-03 7.8924300851051E-03 6.2211344860346E-09 + 492 4.9100000000000E+00 7.7904852937490E-03 7.7905980557306E-03 5.9246392680726E-09 + 493 4.9200000000000E+00 7.6900269748276E-03 7.6901378479412E-03 5.6423128080337E-09 + 494 4.9300000000000E+00 7.5909213985785E-03 7.5910304127197E-03 5.3734760861991E-09 + 495 4.9400000000000E+00 7.4931497817727E-03 7.4932569663749E-03 5.1174827210075E-09 + 496 4.9500000000000E+00 7.3966936029807E-03 7.3967989870226E-03 4.8737174007053E-09 + 497 4.9600000000000E+00 7.3015345990940E-03 7.3016382111064E-03 4.6415943777578E-09 + 498 4.9700000000000E+00 7.2076547618846E-03 7.2077566299571E-03 4.4205560462899E-09 + 499 4.9800000000000E+00 7.1150363346029E-03 7.1151364863910E-03 4.2100715899752E-09 + 500 4.9900000000000E+00 7.0236618086157E-03 7.0237602713471E-03 4.0096356846050E-09 + 501 5.0000000000000E+00 6.9335139200808E-03 6.9336107205624E-03 3.8187672723682E-09 + 502 5.0100000000000E+00 6.8445756466609E-03 6.8446708112848E-03 3.6370083962886E-09 + 503 5.0200000000000E+00 6.7568302042755E-03 6.7569237590257E-03 3.4639230819851E-09 + 504 5.0300000000000E+00 6.6702610438898E-03 6.6703530143482E-03 3.2990962813462E-09 + 505 5.0400000000000E+00 6.5848518483417E-03 6.5849422596944E-03 3.1421328679150E-09 + 506 5.0500000000000E+00 6.5005865292058E-03 6.5006754062491E-03 2.9926566729146E-09 + 507 5.0600000000000E+00 6.4174492236945E-03 6.4175365908411E-03 2.8503095747153E-09 + 508 5.0700000000000E+00 6.3354242915959E-03 6.3355101728804E-03 2.7147506330886E-09 + 509 5.0800000000000E+00 6.2544963122477E-03 6.2545807313329E-03 2.5856552580510E-09 + 510 5.0900000000000E+00 6.1746500815486E-03 6.1747330617307E-03 2.4627144248262E-09 + 511 5.1000000000000E+00 6.0958706090039E-03 6.0959521732185E-03 2.3456339279195E-09 + 512 5.1100000000000E+00 6.0181431148083E-03 6.0182232856357E-03 2.2341336643295E-09 + 513 5.1200000000000E+00 5.9414530269637E-03 5.9415318266345E-03 2.1279469565471E-09 + 514 5.1300000000000E+00 5.8657859784314E-03 5.8658634288316E-03 2.0268199100107E-09 + 515 5.1400000000000E+00 5.7911278043203E-03 5.7912039269971E-03 1.9305107948163E-09 + 516 5.1500000000000E+00 5.7174645391092E-03 5.7175393552758E-03 1.8387894617352E-09 + 517 5.1600000000000E+00 5.6447824139033E-03 5.6448559444439E-03 1.7514367888587E-09 + 518 5.1700000000000E+00 5.5730678537248E-03 5.5731401192001E-03 1.6682441481565E-09 + 519 5.1800000000000E+00 5.5023074748374E-03 5.5023784954892E-03 1.5890129015959E-09 + 520 5.1900000000000E+00 5.4324880821039E-03 5.4325578778602E-03 1.5135539247193E-09 + 521 5.2000000000000E+00 5.3635966663775E-03 5.3636652568573E-03 1.4416871462704E-09 + 522 5.2100000000000E+00 5.2956204019255E-03 5.2956878064433E-03 1.3732411135135E-09 + 523 5.2200000000000E+00 5.2285466438854E-03 5.2286128814561E-03 1.3080525817365E-09 + 524 5.2300000000000E+00 5.1623629257539E-03 5.1624280150975E-03 1.2459661172082E-09 + 525 5.2400000000000E+00 5.0970569569074E-03 5.0971209164533E-03 1.1868337222327E-09 + 526 5.2500000000000E+00 5.0326166201542E-03 5.0326794680458E-03 1.1305144808689E-09 + 527 5.2600000000000E+00 4.9690299693182E-03 4.9690917234170E-03 1.0768742171456E-09 + 528 5.2700000000000E+00 4.9062852268533E-03 4.9063459047439E-03 1.0257851712887E-09 + 529 5.2800000000000E+00 4.8443707814895E-03 4.8444304004829E-03 9.7712569389667E-10 + 530 5.2900000000000E+00 4.7832751859079E-03 4.7833337630466E-03 9.3077995186646E-10 + 531 5.3000000000000E+00 4.7229871544475E-03 4.7230447065090E-03 8.8663764871702E-10 + 532 5.3100000000000E+00 4.6634955608404E-03 4.6635521043416E-03 8.4459376048630E-10 + 533 5.3200000000000E+00 4.6047894359780E-03 4.6048449871791E-03 8.0454828283977E-10 + 534 5.3300000000000E+00 4.5468579657048E-03 4.5469125406132E-03 7.6640598940972E-10 + 535 5.3400000000000E+00 4.4896904886428E-03 4.4897441030171E-03 7.3007620362263E-10 + 536 5.3500000000000E+00 4.4332764940432E-03 4.4333291633968E-03 6.9547258133608E-10 + 537 5.3600000000000E+00 4.3776056196671E-03 4.3776573592722E-03 6.6251290197057E-10 + 538 5.3700000000000E+00 4.3226676496943E-03 4.3227184745855E-03 6.3111887129222E-10 + 539 5.3800000000000E+00 4.2684525126594E-03 4.2685024376374E-03 6.0121593467332E-10 + 540 5.3900000000000E+00 4.2149502794157E-03 4.2149993190508E-03 5.7273309650870E-10 + 541 5.4000000000000E+00 4.1621511611262E-03 4.1621993297618E-03 5.4560274979932E-10 + 542 5.4100000000000E+00 4.1100455072810E-03 4.1100928190373E-03 5.1976051554434E-10 + 543 5.4200000000000E+00 4.0586238037420E-03 4.0586702725193E-03 4.9514508674843E-10 + 544 5.4300000000000E+00 4.0078766708134E-03 4.0079223102952E-03 4.7169808140747E-10 + 545 5.4400000000000E+00 3.9577948613377E-03 3.9578396849946E-03 4.4936390359209E-10 + 546 5.4500000000000E+00 3.9083692588186E-03 3.9084132799111E-03 4.2808960952056E-10 + 547 5.4600000000000E+00 3.8595908755678E-03 3.8596341071498E-03 4.0782478032772E-10 + 548 5.4700000000000E+00 3.8114508508783E-03 3.8114933058001E-03 3.8852140189581E-10 + 549 5.4800000000000E+00 3.7639404492211E-03 3.7639821401326E-03 3.7013374997475E-10 + 550 5.4900000000000E+00 3.7170510584677E-03 3.7170919978214E-03 3.5261828003564E-10 + 551 5.5000000000000E+00 3.6707741881358E-03 3.6708143881900E-03 3.3593352325109E-10 + 552 5.5100000000000E+00 3.6251014676595E-03 3.6251409404810E-03 3.2003998802131E-10 + 553 5.5200000000000E+00 3.5800246446831E-03 3.5800634021505E-03 3.0490006457342E-10 + 554 5.5300000000000E+00 3.5355355833778E-03 3.5355736371842E-03 2.9047793502766E-10 + 555 5.5400000000000E+00 3.4916262627824E-03 3.4916636244382E-03 2.7673948870456E-10 + 556 5.5500000000000E+00 3.4482887751661E-03 3.4483254560017E-03 2.6365223975717E-10 + 557 5.5600000000000E+00 3.4055153244135E-03 3.4055513355824E-03 2.5118524951819E-10 + 558 5.5700000000000E+00 3.3632982244332E-03 3.3633335769146E-03 2.3930905310721E-10 + 559 5.5800000000000E+00 3.3216298975873E-03 3.3216646021886E-03 2.2799558890822E-10 + 560 5.5900000000000E+00 3.2805028731426E-03 3.2805369405022E-03 2.1721813124013E-10 + 561 5.6000000000000E+00 3.2399097857441E-03 3.2399432263338E-03 2.0695122674642E-10 + 562 5.6100000000000E+00 3.1998433739090E-03 3.1998761980368E-03 1.9717063407801E-10 + 563 5.6200000000000E+00 3.1602964785415E-03 3.1603286963542E-03 1.8785326548442E-10 + 564 5.6300000000000E+00 3.1212620414692E-03 3.1212936629545E-03 1.7897713174891E-10 + 565 5.6400000000000E+00 3.0827331039990E-03 3.0827641389881E-03 1.7052129041056E-10 + 566 5.6500000000000E+00 3.0447028054936E-03 3.0447332636637E-03 1.6246579526681E-10 + 567 5.6600000000000E+00 3.0071643819674E-03 3.0071942728442E-03 1.5479164883686E-10 + 568 5.6700000000000E+00 2.9701111647034E-03 2.9701404976629E-03 1.4748075740872E-10 + 569 5.6800000000000E+00 2.9335365788875E-03 2.9335653631589E-03 1.4051588791498E-10 + 570 5.6900000000000E+00 2.8974341422637E-03 2.8974623869312E-03 1.3388062664581E-10 + 571 5.7000000000000E+00 2.8617974638073E-03 2.8618251778127E-03 1.2755934022296E-10 + 572 5.7100000000000E+00 2.8266202424172E-03 2.8266474345618E-03 1.2153713881407E-10 + 573 5.7200000000000E+00 2.7918962656263E-03 2.7919229445732E-03 1.1579984023548E-10 + 574 5.7300000000000E+00 2.7576194083303E-03 2.7576455826064E-03 1.1033393625068E-10 + 575 5.7400000000000E+00 2.7237836315344E-03 2.7238093095326E-03 1.0512656078912E-10 + 576 5.7500000000000E+00 2.6903829811177E-03 2.6904081710991E-03 1.0016545914080E-10 + 577 5.7600000000000E+00 2.6574115866154E-03 2.6574362967109E-03 9.5438958740964E-11 + 578 5.7700000000000E+00 2.6248636600173E-03 2.6248878982301E-03 9.0935941532172E-11 + 579 5.7800000000000E+00 2.5927334945851E-03 2.5927572687923E-03 8.6645817745647E-11 + 580 5.7900000000000E+00 2.5610154636845E-03 2.5610387816391E-03 8.2558500465857E-11 + 581 5.8000000000000E+00 2.5297040196351E-03 2.5297268889683E-03 7.8664381683060E-11 + 582 5.8100000000000E+00 2.4987936925770E-03 2.4988161207993E-03 7.4954309800923E-11 + 583 5.8200000000000E+00 2.4682790893520E-03 2.4683010838557E-03 7.1419567665503E-11 + 584 5.8300000000000E+00 2.4381548924024E-03 2.4381764604634E-03 6.8051851865615E-11 + 585 5.8400000000000E+00 2.4084158586847E-03 2.4084370074637E-03 6.4843253132151E-11 + 586 5.8500000000000E+00 2.3790568185987E-03 2.3790775551438E-03 6.1786237683452E-11 + 587 5.8600000000000E+00 2.3500726749326E-03 2.3500930061804E-03 5.8873629174466E-11 + 588 5.8700000000000E+00 2.3214584018222E-03 2.3214783345997E-03 5.6098591682435E-11 + 589 5.8800000000000E+00 2.2932090437262E-03 2.2932285847525E-03 5.3454613760515E-11 + 590 5.8900000000000E+00 2.2653197144149E-03 2.2653388703030E-03 5.0935492801091E-11 + 591 5.9000000000000E+00 2.2377855959746E-03 2.2378043732327E-03 4.8535320344618E-11 + 592 5.9100000000000E+00 2.2106019378254E-03 2.2106203428590E-03 4.6248468155153E-11 + 593 5.9200000000000E+00 2.1837640557537E-03 2.1837820948666E-03 4.4069574981227E-11 + 594 5.9300000000000E+00 2.1572673309583E-03 2.1572850103546E-03 4.1993533718173E-11 + 595 5.9400000000000E+00 2.1311072091099E-03 2.1311245348954E-03 4.0015479323932E-11 + 596 5.9500000000000E+00 2.1052791994252E-03 2.1052961776089E-03 3.8130777489284E-11 + 597 5.9600000000000E+00 2.0797788737534E-03 2.0797955102490E-03 3.6335013540777E-11 + 598 5.9700000000000E+00 2.0546018656759E-03 2.0546181663032E-03 3.4623981991853E-11 + 599 5.9800000000000E+00 2.0297438696194E-03 2.0297598401058E-03 3.2993676630505E-11 + 600 5.9900000000000E+00 2.0052006399817E-03 2.0052162859638E-03 3.1440281154550E-11 + +# +#ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) +#scalar-relativistic version 4.0.1 06/04/2019 +# +#While it is not required under the terms of the GNU GPL, it is +#suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) +#in any publication utilizing these pseudopotentials. +# +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Al 13.00 3 2 4 psp8 +# +# n l f + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 1.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 2 +# +# l, rc, ep, ncon, nbas, qcut + 0 1.92000 -0.28491 4 8 5.00000 + 1 1.94000 -0.09967 4 8 6.50000 + 2 1.94000 0.05000 4 8 7.20000 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.82255 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 2.80000 + 1 2 2.80000 + 2 2 1.50000 +# +# MODEL CORE CHARGE +# icmod, fcfact, rcfact + 3 5.00000 1.30000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -12.00 12.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.0000 0.0100 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + +# *********************************************************************************************** # +# Copyright (c) 2022 Material Physics & Mechanics Group, Georgia Tech # +# Distributed under GNU General Public License 3 (GPL) (https://www.gnu.org/licenses/) # +# Mostafa Faghih Shojaei, John E. Pask, Andrew J. Medford, and Phanish Suryanarayana. # +# "Soft and transferable pseudopotentials from multi-objective optimization." # +# Computer Physics Communications 283 (2023): 108594. (https://doi.org/10.1016/j.cpc.2022.108594) # +# Acknowledgment: U.S. Department of Energy (DOE), Office of Science (SC): DE-SC0019410 # +# *********************************************************************************************** # +# Ecut (1e-3 Ha/atom accuracy): 9 Ha # +# Ecut (1e-4 Ha/atom accuracy): 14 Ha # +# Mesh size (1e-3 Ha/atom accuracy, 12th order FD): 0.51 Bohr # +# Mesh size (1e-4 Ha/atom accuracy, 12th order FD): 0.41 Bohr # +# These are estimates. Actual spacing should always be determined by refining the mesh # +# (or equivalently increasing Ecut) until desired error is achieved. # +# *********************************************************************************************** # + + diff --git a/tests/outputs/Al_socket_volchange.sparc/single-points/sp_image08/SPARC.inpt b/tests/outputs/Al_socket_volchange.sparc/single-points/sp_image08/SPARC.inpt new file mode 100644 index 00000000..f6fe65e9 --- /dev/null +++ b/tests/outputs/Al_socket_volchange.sparc/single-points/sp_image08/SPARC.inpt @@ -0,0 +1,20 @@ +# Input File Generated By SPARC ASE Calculator + +LATVEC: +7.42378908535037 0.00000000000000 0.00000000000000 +0.00000000000000 7.42378908535037 0.00000000000000 +0.00000000000000 0.00000000000000 7.42378908535037 +LATVEC_SCALE: 1.00000000000000 1.00000000000000 1.00000000000000 +BC: P P P +EXCHANGE_CORRELATION: GGA_PBE +FD_GRID: 15 15 15 +KPOINT_GRID: 1 1 1 +PRECOND_KERKER_THRESH: 0.00000000000000 +ELEC_TEMP_TYPE: Fermi-Dirac +ELEC_TEMP: 300.00000000000000 +MIXING_PARAMETER: 1.00000000000000 +TOL_SCF: 0.00100000000000 +RELAX_FLAG: 0 +CALC_STRESS: 1 +PRINT_ATOMS: 1 +PRINT_FORCES: 1 diff --git a/tests/outputs/Al_socket_volchange.sparc/single-points/sp_image08/SPARC.ion b/tests/outputs/Al_socket_volchange.sparc/single-points/sp_image08/SPARC.ion new file mode 100644 index 00000000..dcbd5049 --- /dev/null +++ b/tests/outputs/Al_socket_volchange.sparc/single-points/sp_image08/SPARC.ion @@ -0,0 +1,15 @@ +# Ion File Generated by SPARC ASE Calculator +# +# ASE-SORT: +# 0 1 2 3 +# END ASE-SORT + +ATOM_TYPE: Al +N_TYPE_ATOM: 4 +PSEUDO_POT: 13_Al_3_1.9_1.9_pbe_n_v1.0.psp8 +COORD: +0.01671813777221 0.20003587269869 -0.35688634394130 +-0.25412263026917 3.29093975049837 4.15362544634555 +4.02861284612154 0.40410273785996 3.85758917856974 +3.89087588287684 3.49496828243622 0.35127603099891 + diff --git a/tests/outputs/Al_socket_volchange.sparc/single-points/sp_image08/SPARC.out b/tests/outputs/Al_socket_volchange.sparc/single-points/sp_image08/SPARC.out new file mode 100644 index 00000000..8d72907d --- /dev/null +++ b/tests/outputs/Al_socket_volchange.sparc/single-points/sp_image08/SPARC.out @@ -0,0 +1,136 @@ +*************************************************************************** +* SPARC (version Oct 31, 2023) * +* Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * +* Distributed under GNU General Public License 3 (GPL) * +* Start time: Thu Jan 18 08:03:32 2024 * +*************************************************************************** + Input parameters +*************************************************************************** +LATVEC_SCALE: 1 1 1 +LATVEC: +7.423789085350370 0.000000000000000 0.000000000000000 +0.000000000000000 7.423789085350370 0.000000000000000 +0.000000000000000 0.000000000000000 7.423789085350370 +FD_GRID: 15 15 15 +FD_ORDER: 12 +BC: P P P +KPOINT_GRID: 1 1 1 +KPOINT_SHIFT: 0 0 0 +SPIN_TYP: 0 +ELEC_TEMP_TYPE: Fermi-Dirac +SMEARING: 0.000950043469 +EXCHANGE_CORRELATION: GGA_PBE +NSTATES: 12 +CHEB_DEGREE: 17 +CHEFSI_BOUND_FLAG: 0 +CALC_STRESS: 1 +MAXIT_SCF: 100 +MINIT_SCF: 2 +MAXIT_POISSON: 3000 +TOL_SCF: 1.00E-03 +POISSON_SOLVER: AAR +TOL_POISSON: 1.00E-05 +TOL_LANCZOS: 1.00E-02 +TOL_PSEUDOCHARGE: 1.00E-06 +MIXING_VARIABLE: density +MIXING_PRECOND: kerker +TOL_PRECOND: 2.45E-04 +PRECOND_KERKER_KTF: 1 +PRECOND_KERKER_THRESH: 0 +MIXING_PARAMETER: 1 +MIXING_HISTORY: 7 +PULAY_FREQUENCY: 1 +PULAY_RESTART: 0 +REFERENCE_CUTOFF: 0.5 +RHO_TRIGGER: 4 +NUM_CHEFSI: 1 +FIX_RAND: 0 +VERBOSITY: 1 +PRINT_FORCES: 1 +PRINT_ATOMS: 1 +PRINT_EIGEN: 0 +PRINT_DENSITY: 0 +PRINT_ENERGY_DENSITY: 0 +OUTPUT_FILE: SPARC +*************************************************************************** + Cell +*************************************************************************** +Lattice vectors (Bohr): +7.423789085350370 0.000000000000000 0.000000000000000 +0.000000000000000 7.423789085350370 0.000000000000000 +0.000000000000000 0.000000000000000 7.423789085350370 +Volume: 4.0914464784E+02 (Bohr^3) +Density: 2.6378483641E-01 (amu/Bohr^3), 2.9559393927E+00 (g/cc) +*************************************************************************** + Parallelization +*************************************************************************** +NP_SPIN_PARAL: 1 +NP_KPOINT_PARAL: 1 +NP_BAND_PARAL: 2 +NP_DOMAIN_PARAL: 1 1 1 +NP_DOMAIN_PHI_PARAL: 1 1 2 +EIG_SERIAL_MAXNS: 1500 +*************************************************************************** + Initialization +*************************************************************************** +Number of processors : 2 +Mesh spacing : 0.494919 (Bohr) +Number of symmetry adapted k-points: 1 +Output printed to : SPARC.out +Total number of atom types : 1 +Total number of atoms : 4 +Total number of electrons : 12 +Atom type 1 (valence electrons) : Al 3 +Pseudopotential : 13_Al_3_1.9_1.9_pbe_n_v1.0.psp8 +Atomic mass : 26.9815385 +Pseudocharge radii of atom type 1 : 5.94 5.94 5.94 (x, y, z dir) +Number of atoms of type 1 : 4 +Estimated total memory usage : 3.01 MB +Estimated memory per processor : 1.50 MB +=================================================================== + Self Consistent Field (SCF#1) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.2534533498E+00 2.622E-01 0.020 +2 -2.2523835411E+00 2.637E-01 0.007 +3 -2.2466241400E+00 1.290E-01 0.007 +4 -2.2465925076E+00 1.071E-01 0.007 +5 -2.2462017423E+00 7.487E-02 0.006 +6 -2.2460911280E+00 4.311E-02 0.007 +7 -2.2460549603E+00 1.264E-02 0.006 +8 -2.2460616288E+00 2.693E-02 0.006 +9 -2.2460469230E+00 3.802E-03 0.006 +10 -2.2460474109E+00 4.674E-03 0.006 +11 -2.2460476906E+00 3.827E-04 0.006 +Total number of SCF: 11 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.2460476906E+00 (Ha/atom) +Total free energy : -8.9841907625E+00 (Ha) +Band structure energy : 7.0145849803E-01 (Ha) +Exchange correlation energy : -4.5057794622E+00 (Ha) +Self and correction energy : -1.2498677095E+01 (Ha) +-Entropy*kb*T : -2.7911635035E-03 (Ha) +Fermi level : 1.4804362118E-01 (Ha) +RMS force : 6.0330168383E-02 (Ha/Bohr) +Maximum force : 8.3926919214E-02 (Ha/Bohr) +Time for force calculation : 0.012 (sec) +Pressure : 3.0616908802E+01 (GPa) +Maximum stress : 4.9712135261E+01 (GPa) +Time for stress calculation : 0.021 (sec) +*************************************************************************** + Timing info +*************************************************************************** +Total walltime : 0.208 sec +___________________________________________________________________________ + +*************************************************************************** +* Material Physics & Mechanics Group, Georgia Tech * +* PI: Phanish Suryanarayana * +* List of contributors: See the documentation * +* Citation: See README.md or the documentation for details * +* Acknowledgements: U.S. DOE SC (DE-SC0019410), U.S. DOE NNSA (ASC) * +* {Preliminary developments: U.S. NSF (1333500,1663244,1553212)} * +*************************************************************************** + diff --git a/tests/outputs/Al_socket_volchange.sparc/single-points/sp_image08/SPARC.static b/tests/outputs/Al_socket_volchange.sparc/single-points/sp_image08/SPARC.static new file mode 100644 index 00000000..2d5750f1 --- /dev/null +++ b/tests/outputs/Al_socket_volchange.sparc/single-points/sp_image08/SPARC.static @@ -0,0 +1,18 @@ +*************************************************************************** + Atom positions +*************************************************************************** +Fractional coordinates of Al: + 0.0022519683 0.0269452527 0.9519266590 + 0.9657691474 0.4432965043 0.5595020816 + 0.5426626214 0.0544334885 0.5196253738 + 0.5241091629 0.4707795766 0.0473176200 +Total free energy (Ha): -8.984190762502326E+00 +Atomic forces (Ha/Bohr): + 1.3917785591E-02 -4.4169443843E-02 3.8341549666E-02 + 4.3295731608E-02 6.6870036035E-02 -2.6412225841E-02 + -4.4462499659E-02 -4.9668713085E-02 -9.5925769433E-03 + -1.2751017540E-02 2.6968120893E-02 -2.3367468818E-03 +Stress (GPa): + 3.7152930067E+00 -5.3592154346E+00 -1.9862739090E+00 + -5.3592154346E+00 -4.5853884151E+01 7.4079969226E+00 + -1.9862739090E+00 7.4079969226E+00 -4.9712135261E+01 diff --git a/tests/outputs/Al_socket_volchange.sparc/single-points/sp_image08/sparc.log b/tests/outputs/Al_socket_volchange.sparc/single-points/sp_image08/sparc.log new file mode 100644 index 00000000..fee4c7c9 --- /dev/null +++ b/tests/outputs/Al_socket_volchange.sparc/single-points/sp_image08/sparc.log @@ -0,0 +1,1430 @@ + +******************************************************************************** +SPARC program started by SPARC-X-API at 2024-01-18T08:03:32.602742 +command: mpirun -n 2 --oversubscribe ../../../../lib/sparc -name SPARC + + +Creating SPARC_INPUT_MPI datatype took 0.012 ms +Initializing ... +Checking input arguments parsed by command line. + +Checking inputs parsed by commandline took 0.519 ms + +Set default values took 0.003 ms +Reading input file SPARC.inpt + +Reading input file took 3.887 ms +Reading ion file SPARC.ion +Number of atom types : 1. +Total number of atoms: 4. + +Time for finding element is 0.000 ms +Element type for atom_type Al is Al +Default atomic mass for Al is 26.981538 +pseudo_dir # 1 = 13_Al_3_1.9_1.9_pbe_n_v1.0.psp8 + +Reading ion file took 3.097 ms +Reading pseudopotential (PSP) file. +Reading pseudopotential: 13_Al_3_1.9_1.9_pbe_n_v1.0.psp8 +Input element type: Al +pspcod = 8, pspxc = 11 + +fchrg = 5.00000000 > 0.0 (icmod != 0) +This pseudopotential contains non-linear core correction. + +fchrg = 5.000000, READING MODEL CORE CHARGE! + +l = 0, r_core read 1.92652, change to rmax where |UdV| < 1E-8, 1.94000. +l = 1, r_core read 1.94971, change to rmax where |UdV| < 1E-8, 1.96000. +l = 2, r_core read 1.94971, change to rmax where |UdV| < 1E-8, 1.96000. + +Reading pseudopotential file took 4.374 ms + +Freeing SPARC_INPUT_MPI datatype took 0.001 ms +Broadcasting Atom info. using MPI_Pack & MPI_Unpack in SPARC took 0.039 ms +XC GGA_PBE decomposition: +ixc: 2 3 0 0, with option 1 1 +isgradient 1, usefock: 0 +spin_typ: 0, SOC_flag: 0, Nspin: 1, Nspinor: 1, Nspinor_eig 1, occfac 2.00 +Nspdentd: 1, Nspdend: 1, Nspden: 1, Nmag: 0 + +Checking existence of (0) out file(s) took 0.629 ms + + +CELL_TYP: 0 + + +Range: + 7.423789 7.423789 7.423789 + +COORD AFTER MAPPING: + 0.016718 0.200036 7.066903 + 7.169666 3.290940 4.153625 + 4.028613 0.404103 3.857589 + 3.890876 3.494968 0.351276 + +Max eigenvalue of -0.5*Lap is 42.4041647510203, time taken: 0.105 ms +h_eff = 0.49, npl = 17 +[k1_red,k2_red,k3_red] = 0.0000 0.0000 0.0000 +After symmetry reduction, Nkpts_sym = 1 +k1[ 0]: 0.0000, k2[ 0]: 0.0000, k3[ 0]: 0.0000, kptwt[ 0]: 1.000 + +rank = 0, Copying data from SPARC_Input into SPARC & set up subcomm took 1.706 ms +Set up communicators. + +--set up spincomm took 0.024 ms + +--set up kptcomm took 0.008 ms + + kpt_topo #0, kptcomm topology dims = {1, 1, 2}, nodes/proc = {15.00,15.00,7.50} + +--set up bandcomm took 0.006 ms +rank = 0, dmcomm dims = {1, 1, 1} +gridsizes = [15, 15, 15], Nstates = 12, dmcomm dims = [1, 1, 1] + +--set up dmcomm took 0.004 ms + +--set up blacscomm took 0.005 ms +rank = 0, size_blacscomm = 2, ScaLAPACK topology Dims = (2, 1) +nproc = 2, size_blacscomm = 2 = dims[0] * dims[1] = (2, 1) +rank = 0, my blacs rank = 0, BLCYC size (3375, 6), actual size (3375, 6) +rank = 0, mb = nb = 12, mbQ = nbQ = 64 +rank = 0, nr_Hp = 12, nc_Hp = 12 +======================================================================== +Poisson domain decomposition:np total = 2, {Nx, Ny, Nz} = {15, 15, 15} +nproc used = 2 = {1, 1, 2}, nodes/proc = {15.00, 15.00, 7.50} + + +--set up dmcomm_phi took 0.023 ms +======Set_D2D_Target: find receivers in each process (c_ndgrid) in send_comm took 0.000 ms +======Set_D2D_Target: Gather and Scatter receivers in send_comm took 0.006 ms + +----------------------------------------------- +Parallelization summary +Total number of processors: 2 +----------------------------------------------- +== Psi domain == +Total number of processors used for Psi domain: 2 +npspin : 1 +# of spin per spincomm : 1 +npkpt : 1 +# of k-points per kptcomm : 1 +npband : 2 +# of bands per bandcomm : 6 +npdomain: 1 +Embeded Cartesian topology dims: (1,1,1) +# of FD-grid points per processor: 3375 = (15,15,15) +----------------------------------------------- +== Phi domain == +Total number of processors used for Phi domain: 2 +Embeded Cartesian topology dims: (1,1,2) +# of FD-grid points per processor: 1800 = (15,15,8) +----------------------------------------------- + +Calculate_SplineDerivRadFun took 0.094 ms +Rbmax_x = 14.949193, Rbmax_y = 14.949193, Rbmax_z = 14.949193 +rlen_ex = 79507, nxp = 43, nyp = 43, nzp = 43 +time spent on qsort: 0.239 ms. +time spent on vectorized spline interp: 0.347 ms. +Z = 3,rb_x = 8.454596,rb_y = 8.454596,rb_z = 8.454596,error = 1.957E-10,Bint = -3.0000000001957 +Z = 3,rb_x = 5.207298,rb_y = 5.207298,rb_z = 5.207298,error = 2.993E-06,Bint = -3.0000029926495 +Z = 3,rb_x = 6.830947,rb_y = 6.830947,rb_z = 6.830947,error = 3.196E-07,Bint = -3.0000003196059 +Z = 3,rb_x = 6.019123,rb_y = 6.019123,rb_z = 6.019123,error = 6.302E-08,Bint = -2.9999999369767 +Z = 3,rb_x = 5.613210,rb_y = 5.613210,rb_z = 5.613210,error = 5.607E-07,Bint = -3.0000005607269 +dx = 0.494919, dy = 0.494919, dz = 0.494919, Ncube_x = 12, Ncube_y = 12, Ncube_z = 12 +ityp = 0, converged in 5 iters, err_cur = 5.61E-07, TOL = 1.00E-06, rb = {5.613210, 5.613210, 5.613210}, after proj to grid rb = {5.939031, 5.939031, 5.939031} +time for finding rb using bisection: 0.331 ms. + +Calculating rb for all atom types took 1.380 ms +---------------------- +Estimated memory usage +Total: 3.01 MB +orbitals : 2.01 MB +global sized vectors : 738.28 kB +subspace matrices : 3.38 kB +others : 279.83 kB +---------------------------------------------- +Estimated memory usage per processor: 1.50 MB +SocketSCFCOUNT is 0 +Start ground-state calculation. + +Computing nearest neighbor distance (4.276 Bohr) takes 0.000 ms +Calculating electron density ... +Finding atoms that influence the local process domain ... + +Finding influencing atoms took 0.004 ms +Calculating pseudocharge density ... +the global sum of int_b = -12.0000302260744, sum_int_rho = 11.6713304847867 +PosCharge = 12.000030226074, NegCharge = -11.671330484787, scal_fac = 1.028163005213 +After scaling, int_rho = 12.0000302260744, PosCharge + NegCharge - NetCharge = 1.066e-14 +--Calculate Vref took 0.288 ms +--Calculate rho_guess took 1.730 ms + + integral of b = -12.0000302260744, + int{b} + Nelectron + NetCharge = -3.023e-05, + Esc = -12.4986770950609, + MPI_Allreduce took 0.010 ms + +Calculating b & b_ref took 3.979 ms +Finding atoms that has nonlocal influence on the local process domain ... +rank = 0, time for nonlocal influencing atoms: 0.020 ms + +Finding nonlocal influencing atoms in psi-domain took 0.027 ms +Calculate nonlocal projectors ... +rank = 0, Time for spherical harmonics: 0.022 ms + +Calculating nonlocal projectors in psi-domain took 0.067 ms +Finding atoms that has nonlocal influence on the local process domain ... +rank = 0, time for nonlocal influencing atoms: 0.008 ms + +Finding nonlocal influencing atoms in kptcomm_topo took 0.014 ms +Calculate nonlocal projectors ... +rank = 0, Time for spherical harmonics: 0.012 ms + +Calculating nonlocal projectors in kptcomm_topo took 0.035 ms +Initializing Kohn-Sham orbitals ... +Finished setting random orbitals. Time taken: 0.182 ms +Initializing electron density ... +Start SCF calculation ... +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00003022607440, int_rho = 12.00003022607439, int_b + int_rho = -1.066e-14, checking this took 0.004 ms +2-norm of RHS = 37.0067261156049, which took 0.005 ms + +iter_count = 66, r_2norm = 2.064e-04, tol*||rhs|| = 3.701e-04 + +Anderson update took 0.900 ms, out of which F'*F took 0.219 ms; b-Ax took 1.703 ms, out of which Lap took 1.651 ms +Solving Poisson took 3.167 ms +rank = 0, XC calculation took 0.219 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.011 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.009 ms +rank = 0, Veff calculation and Bcast (non-blocking) took 0.040 ms +------------- +SCF iter 1 +------------- + +Time for setting up initial guess for Lanczos: 0.019 ms + +Start Lanczos algorithm ... +Wait for veff to be bcasted took 0.000 ms +rank = 0, One H*x took 0.040 ms + Lanczos iter 14, eigmin = -0.230746199, eigmax = 42.109180422, err_eigmin = 1.273e-03, err_eigmax = 6.575e-03, taking 0.848 ms. +rank = 0, Lanczos took 0.861 ms, eigmin = -0.230746199093, eigmax = 42.530272226226 + + Chebfilt 1, in Chebyshev filtering, lambda_cutoff = 21.099763, lowerbound = -0.330746, upperbound = 42.530272 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 3.332 ms +rank = 0, Distribute orbital to block cyclic format took 0.133 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.170 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.318 ms +rank = 0, finding HY took 0.203 ms +rank = 0, distributing HY into block cyclic form took 0.121 ms +rank = 0, finding Y'*HY took 0.026 ms +Rank 0, Project_Hamiltonian used 0.691 ms +Total time for projection: 0.694 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.225 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.055 ms +rank = 0, Solve_Generalized_EigenProblem used 0.376 ms + first calculated eigval = 0.526784627608222 + last calculated eigval = 1.649088013525404 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = 0.52678462760822 +lambda[ 2] = 0.76587221276787 +lambda[ 3] = 0.83925355867504 +lambda[ 4] = 0.90906003256449 +lambda[ 5] = 1.04143682063930 +lambda[ 6] = 1.07987111938820 +lambda[ 7] = 1.16844574636120 +lambda[ 8] = 1.30612178194795 +lambda[ 9] = 1.35186436384939 +lambda[ 10] = 1.36265349879574 +lambda[ 11] = 1.60730529635305 +lambda[ 12] = 1.64908801352540 +==subpsace eigenproblem: bcast eigvals took 0.002 ms +Total time for solving subspace eigenvalue problem: 0.386 ms +rank = 0, subspace rotation using ScaLAPACK took 0.023 ms +rank = 0, Distributing orbital back into band + domain format took 0.035 ms +rank = 0, Subspace_Rotation used 0.066 ms + +Total time for subspace rotation: 0.067 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.045 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 1.157900323058 calculate fermi energy took 0.053 ms + + Chebfilt 2, in Chebyshev filtering, lambda_cutoff = 1.749088, lowerbound = -0.330746, upperbound = 42.530272 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 3.083 ms +rank = 0, Distribute orbital to block cyclic format took 0.042 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.029 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.100 ms +rank = 0, finding HY took 0.157 ms +rank = 0, distributing HY into block cyclic form took 0.108 ms +rank = 0, finding Y'*HY took 0.025 ms +Rank 0, Project_Hamiltonian used 0.410 ms +Total time for projection: 0.411 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.024 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.039 ms +rank = 0, Solve_Generalized_EigenProblem used 0.080 ms + first calculated eigval = -0.184148786938148 + last calculated eigval = 0.623451271056655 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.18414878693815 +lambda[ 2] = 0.09721021051441 +lambda[ 3] = 0.11694781244269 +lambda[ 4] = 0.15459066058320 +lambda[ 5] = 0.21365474362888 +lambda[ 6] = 0.24685041808626 +lambda[ 7] = 0.40501536378030 +lambda[ 8] = 0.43484993538188 +lambda[ 9] = 0.45682622473396 +lambda[ 10] = 0.48316526605582 +lambda[ 11] = 0.54398296344722 +lambda[ 12] = 0.62345127105665 +==subpsace eigenproblem: bcast eigvals took 0.001 ms +Total time for solving subspace eigenvalue problem: 0.083 ms +rank = 0, subspace rotation using ScaLAPACK took 0.021 ms +rank = 0, Distributing orbital back into band + domain format took 0.068 ms +rank = 0, Subspace_Rotation used 0.093 ms + +Total time for subspace rotation: 0.094 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.394469940478 calculate fermi energy took 0.005 ms + + Chebfilt 3, in Chebyshev filtering, lambda_cutoff = 0.723451, lowerbound = -0.330746, upperbound = 42.530272 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 3.138 ms +rank = 0, Distribute orbital to block cyclic format took 0.034 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.026 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.087 ms +rank = 0, finding HY took 0.225 ms +rank = 0, distributing HY into block cyclic form took 0.031 ms +rank = 0, finding Y'*HY took 0.024 ms +Rank 0, Project_Hamiltonian used 0.385 ms +Total time for projection: 0.386 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.019 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.030 ms +rank = 0, Solve_Generalized_EigenProblem used 0.076 ms + first calculated eigval = -0.232969944826225 + last calculated eigval = 0.458851970416912 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.23296994482622 +lambda[ 2] = 0.07925079160128 +lambda[ 3] = 0.08864719733987 +lambda[ 4] = 0.10859925897723 +lambda[ 5] = 0.14235473218242 +lambda[ 6] = 0.15166980447368 +lambda[ 7] = 0.18624430684281 +lambda[ 8] = 0.39137753381985 +lambda[ 9] = 0.41908017686924 +lambda[ 10] = 0.42910713379094 +lambda[ 11] = 0.43821019229821 +lambda[ 12] = 0.45885197041691 +==subpsace eigenproblem: bcast eigvals took 0.001 ms +Total time for solving subspace eigenvalue problem: 0.078 ms +rank = 0, subspace rotation using ScaLAPACK took 0.020 ms +rank = 0, Distributing orbital back into band + domain format took 0.029 ms +rank = 0, Subspace_Rotation used 0.122 ms + +Total time for subspace rotation: 0.125 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.175698884192 calculate fermi energy took 0.006 ms + + Chebfilt 4, in Chebyshev filtering, lambda_cutoff = 0.558852, lowerbound = -0.330746, upperbound = 42.530272 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 3.134 ms +rank = 0, Distribute orbital to block cyclic format took 0.034 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.025 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.071 ms +rank = 0, finding HY took 0.188 ms +rank = 0, distributing HY into block cyclic form took 0.064 ms +rank = 0, finding Y'*HY took 0.025 ms +Rank 0, Project_Hamiltonian used 0.370 ms +Total time for projection: 0.376 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.023 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.041 ms +rank = 0, Solve_Generalized_EigenProblem used 0.098 ms + first calculated eigval = -0.233960747309052 + last calculated eigval = 0.438225970122116 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.23396074730905 +lambda[ 2] = 0.07376250293682 +lambda[ 3] = 0.08357942460460 +lambda[ 4] = 0.10332647404688 +lambda[ 5] = 0.13446147123564 +lambda[ 6] = 0.14353977054555 +lambda[ 7] = 0.14922237393831 +lambda[ 8] = 0.38814775303478 +lambda[ 9] = 0.41066856264213 +lambda[ 10] = 0.41837864898854 +lambda[ 11] = 0.43414784458792 +lambda[ 12] = 0.43822597012212 +==subpsace eigenproblem: bcast eigvals took 0.001 ms +Total time for solving subspace eigenvalue problem: 0.105 ms +rank = 0, subspace rotation using ScaLAPACK took 0.023 ms +rank = 0, Distributing orbital back into band + domain format took 0.095 ms +rank = 0, Subspace_Rotation used 0.128 ms + +Total time for subspace rotation: 0.129 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.146381266910 calculate fermi energy took 0.005 ms +rank = 0, --- Calculate rho: sum over local bands took 0.005 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.013 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.002 ms +rank = 0, Calculating density and magnetization took 16.710 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.007 ms +rank = 0, Transfering density and magnetization took 0.012 ms +Etot = -9.013813399114 +Eband = 0.609966097819 +E1 = 2.775091725885 +E2 = -0.114692975219 +E3 = -4.510004459144 +Exc = -4.524161351534 +Esc = -12.498677095061 +Entropy = -0.000730210585 +dE = 0.000e+00, dEband = 1.525e-01 +rank = 0, Calculating/Estimating energy took 0.028 ms, Etot = -9.013813399, dEtot = 2.253e+00, dEband = 1.525e-01 +Start applying Kerker preconditioner ... +2-norm of RHS = 1.2190573714403, which took 0.003 ms + +iter_count = 36, r_2norm = 5.645e-05, tol*||rhs|| = 2.986e-04 + +Anderson update took 0.312 ms, out of which F'*F took 0.161 ms; b-Ax took 1.024 ms, out of which Lap took 1.003 ms +rank = 0, Mixing (+ precond) took 1.537 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00003022607440, int_rho = 12.00003022607439, int_b + int_rho = -8.882e-15, checking this took 0.002 ms +2-norm of RHS = 38.7708805709037, which took 0.003 ms + +iter_count = 48, r_2norm = 3.412e-04, tol*||rhs|| = 3.877e-04 + +Anderson update took 0.458 ms, out of which F'*F took 0.150 ms; b-Ax took 1.021 ms, out of which Lap took 0.999 ms +Solving Poisson took 1.700 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.007 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.006 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.034 ms + +This SCF took 20.277 ms, scf error = 2.622e-01 +------------- +SCF iter 2 +------------- + + Chebfilt 5, in Chebyshev filtering, lambda_cutoff = 0.538226, lowerbound = -0.233961, upperbound = 42.530272 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 3.120 ms +rank = 0, Distribute orbital to block cyclic format took 0.054 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.026 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.096 ms +rank = 0, finding HY took 0.213 ms +rank = 0, distributing HY into block cyclic form took 0.046 ms +rank = 0, finding Y'*HY took 0.025 ms +Rank 0, Project_Hamiltonian used 0.407 ms +Total time for projection: 0.408 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.025 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.040 ms +rank = 0, Solve_Generalized_EigenProblem used 0.081 ms + first calculated eigval = -0.222336049349767 + last calculated eigval = 0.434207793474022 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22233604934977 +lambda[ 2] = 0.08828040268532 +lambda[ 3] = 0.09343468673842 +lambda[ 4] = 0.10232952369206 +lambda[ 5] = 0.13950943630635 +lambda[ 6] = 0.14772149498749 +lambda[ 7] = 0.15945999904329 +lambda[ 8] = 0.39019245988339 +lambda[ 9] = 0.40762788732001 +lambda[ 10] = 0.41489312261381 +lambda[ 11] = 0.43094140444761 +lambda[ 12] = 0.43420779347402 +==subpsace eigenproblem: bcast eigvals took 0.001 ms +Total time for solving subspace eigenvalue problem: 0.084 ms +rank = 0, subspace rotation using ScaLAPACK took 0.051 ms +rank = 0, Distributing orbital back into band + domain format took 0.029 ms +rank = 0, Subspace_Rotation used 0.090 ms + +Total time for subspace rotation: 0.091 ms +collect_all_lambda took: 0.000 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.153594305171 calculate fermi energy took 0.005 ms +rank = 0, --- Calculate rho: sum over local bands took 0.005 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.010 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.002 ms +rank = 0, Calculating density and magnetization took 3.769 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.006 ms +rank = 0, Transfering density and magnetization took 0.007 ms +Etot = -9.009534164298 +Eband = 0.697932253042 +E1 = 2.827807621319 +E2 = 0.043558728533 +E3 = -4.527410257782 +Exc = -4.520391975194 +Esc = -12.498677095061 +Entropy = -0.000056497653 +dE = 0.000e+00, dEband = 2.199e-02 +rank = 0, Calculating/Estimating energy took 0.020 ms, Etot = -9.009534164, dEtot = 1.070e-03, dEband = 2.199e-02 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.6100131053035, which took 0.003 ms + +iter_count = 36, r_2norm = 7.471e-05, tol*||rhs|| = 1.494e-04 + +Anderson update took 0.314 ms, out of which F'*F took 0.110 ms; b-Ax took 0.861 ms, out of which Lap took 0.844 ms +rank = 0, Mixing (+ precond) took 1.461 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00003022607440, int_rho = 12.00003022607439, int_b + int_rho = -8.882e-15, checking this took 0.002 ms +2-norm of RHS = 38.8489596261492, which took 0.003 ms + +iter_count = 42, r_2norm = 1.414e-04, tol*||rhs|| = 3.885e-04 + +Anderson update took 0.260 ms, out of which F'*F took 0.136 ms; b-Ax took 0.852 ms, out of which Lap took 0.833 ms +Solving Poisson took 1.327 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.006 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.005 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.031 ms + +This SCF took 6.911 ms, scf error = 2.637e-01 +------------- +SCF iter 3 +------------- + + Chebfilt 6, in Chebyshev filtering, lambda_cutoff = 0.534208, lowerbound = -0.222336, upperbound = 42.530272 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 3.152 ms +rank = 0, Distribute orbital to block cyclic format took 0.138 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.031 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.180 ms +rank = 0, finding HY took 0.161 ms +rank = 0, distributing HY into block cyclic form took 0.057 ms +rank = 0, finding Y'*HY took 0.106 ms +Rank 0, Project_Hamiltonian used 0.687 ms +Total time for projection: 0.689 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.034 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.061 ms +rank = 0, Solve_Generalized_EigenProblem used 0.194 ms + first calculated eigval = -0.223389781488404 + last calculated eigval = 0.433812357228518 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22338978148840 +lambda[ 2] = 0.08741882223082 +lambda[ 3] = 0.09204099623323 +lambda[ 4] = 0.10261081927524 +lambda[ 5] = 0.14552711576170 +lambda[ 6] = 0.14662487883849 +lambda[ 7] = 0.15065337237815 +lambda[ 8] = 0.39067999657158 +lambda[ 9] = 0.40330955748782 +lambda[ 10] = 0.40996370747010 +lambda[ 11] = 0.43201475242772 +lambda[ 12] = 0.43381235722852 +==subpsace eigenproblem: bcast eigvals took 0.002 ms +Total time for solving subspace eigenvalue problem: 0.199 ms +rank = 0, subspace rotation using ScaLAPACK took 0.025 ms +rank = 0, Distributing orbital back into band + domain format took 0.044 ms +rank = 0, Subspace_Rotation used 0.275 ms + +Total time for subspace rotation: 0.276 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.003 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.148793457144 calculate fermi energy took 0.006 ms +rank = 0, --- Calculate rho: sum over local bands took 0.005 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.014 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.004 ms +rank = 0, Calculating density and magnetization took 4.383 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.009 ms +rank = 0, Transfering density and magnetization took 0.010 ms +Etot = -8.986496560136 +Eband = 0.702735236878 +E1 = 2.844602196089 +E2 = 0.040206815064 +E3 = -4.517317580634 +Exc = -4.510707032818 +Esc = -12.498677095061 +Entropy = -0.001560630795 +dE = 0.000e+00, dEband = 1.201e-03 +rank = 0, Calculating/Estimating energy took 0.029 ms, Etot = -8.986496560, dEtot = 5.759e-03, dEband = 1.201e-03 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.3589989712793, which took 0.003 ms + +iter_count = 36, r_2norm = 3.769e-05, tol*||rhs|| = 8.794e-05 + +Anderson update took 0.308 ms, out of which F'*F took 0.155 ms; b-Ax took 0.834 ms, out of which Lap took 0.816 ms +rank = 0, Mixing (+ precond) took 1.392 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00003022607440, int_rho = 12.00003022607439, int_b + int_rho = -1.066e-14, checking this took 0.002 ms +2-norm of RHS = 38.9533803743782, which took 0.003 ms + +iter_count = 36, r_2norm = 3.123e-04, tol*||rhs|| = 3.895e-04 + +Anderson update took 0.286 ms, out of which F'*F took 0.109 ms; b-Ax took 0.780 ms, out of which Lap took 0.762 ms +Solving Poisson took 1.248 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.042 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.009 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.073 ms + +This SCF took 7.377 ms, scf error = 1.290e-01 +------------- +SCF iter 4 +------------- + + Chebfilt 7, in Chebyshev filtering, lambda_cutoff = 0.533812, lowerbound = -0.223390, upperbound = 42.530272 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 3.148 ms +rank = 0, Distribute orbital to block cyclic format took 0.071 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.028 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.107 ms +rank = 0, finding HY took 0.203 ms +rank = 0, distributing HY into block cyclic form took 0.055 ms +rank = 0, finding Y'*HY took 0.024 ms +Rank 0, Project_Hamiltonian used 0.406 ms +Total time for projection: 0.408 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.030 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.057 ms +rank = 0, Solve_Generalized_EigenProblem used 0.102 ms + first calculated eigval = -0.223714060805288 + last calculated eigval = 0.432887658434562 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22371406080529 +lambda[ 2] = 0.08691770532182 +lambda[ 3] = 0.09189472596560 +lambda[ 4] = 0.10266982013225 +lambda[ 5] = 0.14365237324761 +lambda[ 6] = 0.14853440053208 +lambda[ 7] = 0.14980790359062 +lambda[ 8] = 0.39026362105089 +lambda[ 9] = 0.40100098130696 +lambda[ 10] = 0.40751501458735 +lambda[ 11] = 0.43030624693574 +lambda[ 12] = 0.43288765843456 +==subpsace eigenproblem: bcast eigvals took 0.001 ms +Total time for solving subspace eigenvalue problem: 0.105 ms +rank = 0, subspace rotation using ScaLAPACK took 0.064 ms +rank = 0, Distributing orbital back into band + domain format took 0.036 ms +rank = 0, Subspace_Rotation used 0.114 ms + +Total time for subspace rotation: 0.115 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.149177488845 calculate fermi energy took 0.005 ms +rank = 0, --- Calculate rho: sum over local bands took 0.005 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.008 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.004 ms +rank = 0, Calculating density and magnetization took 3.827 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.006 ms +rank = 0, Transfering density and magnetization took 0.007 ms +Etot = -8.986370030336 +Eband = 0.700809262076 +E1 = 2.854531598857 +E2 = 0.048256824613 +E3 = -4.515960703623 +Exc = -4.508267092448 +Esc = -12.498677095061 +Entropy = -0.002470582771 +dE = 0.000e+00, dEband = 4.815e-04 +rank = 0, Calculating/Estimating energy took 0.031 ms, Etot = -8.986370030, dEtot = 3.163e-05, dEband = 4.815e-04 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.1904737758186, which took 0.003 ms + +iter_count = 36, r_2norm = 2.054e-05, tol*||rhs|| = 4.666e-05 + +Anderson update took 0.311 ms, out of which F'*F took 0.110 ms; b-Ax took 1.404 ms, out of which Lap took 1.387 ms +rank = 0, Mixing (+ precond) took 1.991 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00003022607440, int_rho = 12.00003022607439, int_b + int_rho = -7.105e-15, checking this took 0.002 ms +2-norm of RHS = 39.0132109483036, which took 0.003 ms + +iter_count = 36, r_2norm = 1.874e-04, tol*||rhs|| = 3.901e-04 + +Anderson update took 0.215 ms, out of which F'*F took 0.127 ms; b-Ax took 0.707 ms, out of which Lap took 0.690 ms +Solving Poisson took 1.069 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.006 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.006 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.023 ms + +This SCF took 7.159 ms, scf error = 1.071e-01 +------------- +SCF iter 5 +------------- + + Chebfilt 8, in Chebyshev filtering, lambda_cutoff = 0.532888, lowerbound = -0.223714, upperbound = 42.530272 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 2.911 ms +rank = 0, Distribute orbital to block cyclic format took 0.072 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.029 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.125 ms +rank = 0, finding HY took 0.181 ms +rank = 0, distributing HY into block cyclic form took 0.047 ms +rank = 0, finding Y'*HY took 0.024 ms +Rank 0, Project_Hamiltonian used 0.441 ms +Total time for projection: 0.442 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.026 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.068 ms +rank = 0, Solve_Generalized_EigenProblem used 0.107 ms + first calculated eigval = -0.223969111646634 + last calculated eigval = 0.432089954537074 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22396911164663 +lambda[ 2] = 0.08658148479155 +lambda[ 3] = 0.09176039782865 +lambda[ 4] = 0.10268293324899 +lambda[ 5] = 0.14440524491434 +lambda[ 6] = 0.14762345785873 +lambda[ 7] = 0.14926043500209 +lambda[ 8] = 0.39004802592304 +lambda[ 9] = 0.39994214200221 +lambda[ 10] = 0.40561220129294 +lambda[ 11] = 0.42865932768627 +lambda[ 12] = 0.43208995453707 +==subpsace eigenproblem: bcast eigvals took 0.001 ms +Total time for solving subspace eigenvalue problem: 0.110 ms +rank = 0, subspace rotation using ScaLAPACK took 0.021 ms +rank = 0, Distributing orbital back into band + domain format took 0.029 ms +rank = 0, Subspace_Rotation used 0.062 ms + +Total time for subspace rotation: 0.063 ms +collect_all_lambda took: 0.000 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.148472994139 calculate fermi energy took 0.005 ms +rank = 0, --- Calculate rho: sum over local bands took 0.005 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.011 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.002 ms +rank = 0, Calculating density and magnetization took 3.593 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.006 ms +rank = 0, Transfering density and magnetization took 0.011 ms +Etot = -8.984806969144 +Eband = 0.699255932604 +E1 = 2.860892345645 +E2 = 0.052075211769 +E3 = -4.514407775139 +Exc = -4.506162296973 +Esc = -12.498677095061 +Entropy = -0.002448418730 +dE = 0.000e+00, dEband = 3.883e-04 +rank = 0, Calculating/Estimating energy took 0.034 ms, Etot = -8.984806969, dEtot = 3.908e-04, dEband = 3.883e-04 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.1215627487331, which took 0.003 ms + +iter_count = 36, r_2norm = 1.011e-05, tol*||rhs|| = 2.978e-05 + +Anderson update took 0.274 ms, out of which F'*F took 0.146 ms; b-Ax took 0.779 ms, out of which Lap took 0.761 ms +rank = 0, Mixing (+ precond) took 1.333 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00003022607440, int_rho = 12.00003022607439, int_b + int_rho = -7.105e-15, checking this took 0.002 ms +2-norm of RHS = 39.0566250205353, which took 0.003 ms + +iter_count = 36, r_2norm = 1.267e-04, tol*||rhs|| = 3.906e-04 + +Anderson update took 0.212 ms, out of which F'*F took 0.143 ms; b-Ax took 0.806 ms, out of which Lap took 0.788 ms +Solving Poisson took 1.170 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.009 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.005 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.066 ms + +This SCF took 6.430 ms, scf error = 7.487e-02 +------------- +SCF iter 6 +------------- + + Chebfilt 9, in Chebyshev filtering, lambda_cutoff = 0.532090, lowerbound = -0.223969, upperbound = 42.530272 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 3.020 ms +rank = 0, Distribute orbital to block cyclic format took 0.044 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.029 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.100 ms +rank = 0, finding HY took 0.201 ms +rank = 0, distributing HY into block cyclic form took 0.038 ms +rank = 0, finding Y'*HY took 0.025 ms +Rank 0, Project_Hamiltonian used 0.399 ms +Total time for projection: 0.402 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.050 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.043 ms +rank = 0, Solve_Generalized_EigenProblem used 0.106 ms + first calculated eigval = -0.223977737494901 + last calculated eigval = 0.431851530737183 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22397773749490 +lambda[ 2] = 0.08673541187090 +lambda[ 3] = 0.09162007302922 +lambda[ 4] = 0.10279015246028 +lambda[ 5] = 0.14545038909703 +lambda[ 6] = 0.14676085114452 +lambda[ 7] = 0.14894933223209 +lambda[ 8] = 0.39019415447640 +lambda[ 9] = 0.39917375750024 +lambda[ 10] = 0.40466776014420 +lambda[ 11] = 0.42828705740448 +lambda[ 12] = 0.43185153073718 +==subpsace eigenproblem: bcast eigvals took 0.001 ms +Total time for solving subspace eigenvalue problem: 0.108 ms +rank = 0, subspace rotation using ScaLAPACK took 0.020 ms +rank = 0, Distributing orbital back into band + domain format took 0.029 ms +rank = 0, Subspace_Rotation used 0.083 ms + +Total time for subspace rotation: 0.084 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.148018628168 calculate fermi energy took 0.005 ms +rank = 0, --- Calculate rho: sum over local bands took 0.005 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.011 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.005 ms +rank = 0, Calculating density and magnetization took 3.683 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.005 ms +rank = 0, Transfering density and magnetization took 0.006 ms +Etot = -8.984364511866 +Eband = 0.700122003674 +E1 = 2.863512939387 +E2 = 0.055646474843 +E3 = -4.514629538553 +Exc = -4.505768977693 +Esc = -12.498677095061 +Entropy = -0.002536445883 +dE = 0.000e+00, dEband = 2.165e-04 +rank = 0, Calculating/Estimating energy took 0.025 ms, Etot = -8.984364512, dEtot = 1.106e-04, dEband = 2.165e-04 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0603475270366, which took 0.003 ms + +iter_count = 36, r_2norm = 4.540e-06, tol*||rhs|| = 1.478e-05 + +Anderson update took 0.276 ms, out of which F'*F took 0.128 ms; b-Ax took 0.725 ms, out of which Lap took 0.704 ms +rank = 0, Mixing (+ precond) took 1.290 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00003022607440, int_rho = 12.00003022607439, int_b + int_rho = -8.882e-15, checking this took 0.002 ms +2-norm of RHS = 39.0944521719881, which took 0.003 ms + +iter_count = 30, r_2norm = 3.690e-04, tol*||rhs|| = 3.909e-04 + +Anderson update took 0.256 ms, out of which F'*F took 0.091 ms; b-Ax took 0.611 ms, out of which Lap took 0.596 ms +Solving Poisson took 1.271 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.006 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.005 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.025 ms + +This SCF took 6.568 ms, scf error = 4.311e-02 +------------- +SCF iter 7 +------------- + + Chebfilt 10, in Chebyshev filtering, lambda_cutoff = 0.531852, lowerbound = -0.223978, upperbound = 42.530272 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 3.021 ms +rank = 0, Distribute orbital to block cyclic format took 0.044 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.025 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.088 ms +rank = 0, finding HY took 0.191 ms +rank = 0, distributing HY into block cyclic form took 0.036 ms +rank = 0, finding Y'*HY took 0.023 ms +Rank 0, Project_Hamiltonian used 0.353 ms +Total time for projection: 0.354 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.022 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.082 ms +rank = 0, Solve_Generalized_EigenProblem used 0.113 ms + first calculated eigval = -0.223909586825060 + last calculated eigval = 0.431816634714764 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22390958682506 +lambda[ 2] = 0.08676472156308 +lambda[ 3] = 0.09175182914027 +lambda[ 4] = 0.10280233613917 +lambda[ 5] = 0.14573694005181 +lambda[ 6] = 0.14690742866316 +lambda[ 7] = 0.14868116672748 +lambda[ 8] = 0.39018540842920 +lambda[ 9] = 0.39882865446435 +lambda[ 10] = 0.40394340184971 +lambda[ 11] = 0.42744880322089 +lambda[ 12] = 0.43181663471476 +==subpsace eigenproblem: bcast eigvals took 0.001 ms +Total time for solving subspace eigenvalue problem: 0.115 ms +rank = 0, subspace rotation using ScaLAPACK took 0.022 ms +rank = 0, Distributing orbital back into band + domain format took 0.031 ms +rank = 0, Subspace_Rotation used 0.069 ms + +Total time for subspace rotation: 0.070 ms +collect_all_lambda took: 0.000 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.147994059290 calculate fermi energy took 0.004 ms +rank = 0, --- Calculate rho: sum over local bands took 0.005 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.007 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.038 ms +rank = 0, Calculating density and magnetization took 3.650 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.005 ms +rank = 0, Transfering density and magnetization took 0.015 ms +Etot = -8.984219841250 +Eband = 0.701469736753 +E1 = 2.865510872382 +E2 = 0.059146492956 +E3 = -4.515268428815 +Exc = -4.505841420781 +Esc = -12.498677095061 +Entropy = -0.002803870403 +dE = 0.000e+00, dEband = 3.369e-04 +rank = 0, Calculating/Estimating energy took 0.063 ms, Etot = -8.984219841, dEtot = 3.617e-05, dEband = 3.369e-04 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0133189947316, which took 0.003 ms + +iter_count = 36, r_2norm = 2.361e-06, tol*||rhs|| = 3.262e-06 + +Anderson update took 0.231 ms, out of which F'*F took 0.110 ms; b-Ax took 0.792 ms, out of which Lap took 0.771 ms +rank = 0, Mixing (+ precond) took 1.375 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00003022607440, int_rho = 12.00003022607439, int_b + int_rho = -7.105e-15, checking this took 0.002 ms +2-norm of RHS = 39.0976823249886, which took 0.003 ms + +iter_count = 30, r_2norm = 1.407e-04, tol*||rhs|| = 3.910e-04 + +Anderson update took 0.198 ms, out of which F'*F took 0.185 ms; b-Ax took 0.719 ms, out of which Lap took 0.704 ms +Solving Poisson took 1.107 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.006 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.004 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.022 ms + +This SCF took 6.490 ms, scf error = 1.264e-02 +------------- +SCF iter 8 +------------- + + Chebfilt 11, in Chebyshev filtering, lambda_cutoff = 0.531817, lowerbound = -0.223910, upperbound = 42.530272 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 3.087 ms +rank = 0, Distribute orbital to block cyclic format took 0.052 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.026 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.085 ms +rank = 0, finding HY took 0.192 ms +rank = 0, distributing HY into block cyclic form took 0.095 ms +rank = 0, finding Y'*HY took 0.025 ms +Rank 0, Project_Hamiltonian used 0.438 ms +Total time for projection: 0.439 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.022 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.044 ms +rank = 0, Solve_Generalized_EigenProblem used 0.082 ms + first calculated eigval = -0.223940459014479 + last calculated eigval = 0.431388472445519 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22394045901448 +lambda[ 2] = 0.08670668703391 +lambda[ 3] = 0.09174793154276 +lambda[ 4] = 0.10279761674901 +lambda[ 5] = 0.14534966614873 +lambda[ 6] = 0.14708744608948 +lambda[ 7] = 0.14879739286735 +lambda[ 8] = 0.39013905734853 +lambda[ 9] = 0.39851883062479 +lambda[ 10] = 0.40354625056708 +lambda[ 11] = 0.42723843540194 +lambda[ 12] = 0.43138847244552 +==subpsace eigenproblem: bcast eigvals took 0.001 ms +Total time for solving subspace eigenvalue problem: 0.085 ms +rank = 0, subspace rotation using ScaLAPACK took 0.021 ms +rank = 0, Distributing orbital back into band + domain format took 0.059 ms +rank = 0, Subspace_Rotation used 0.088 ms + +Total time for subspace rotation: 0.089 ms +collect_all_lambda took: 0.000 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.148067638044 calculate fermi energy took 0.005 ms +rank = 0, --- Calculate rho: sum over local bands took 0.005 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.009 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.002 ms +rank = 0, Calculating density and magnetization took 3.756 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.006 ms +rank = 0, Transfering density and magnetization took 0.012 ms +Etot = -8.984246515308 +Eband = 0.700774034141 +E1 = 2.866044898027 +E2 = 0.059154165051 +E3 = -4.515017637988 +Exc = -4.505571020580 +Esc = -12.498677095061 +Entropy = -0.002680804773 +dE = 0.000e+00, dEband = 1.739e-04 +rank = 0, Calculating/Estimating energy took 0.026 ms, Etot = -8.984246515, dEtot = 6.669e-06, dEband = 1.739e-04 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0069194531192, which took 0.003 ms + +iter_count = 36, r_2norm = 7.138e-07, tol*||rhs|| = 1.695e-06 + +Anderson update took 0.265 ms, out of which F'*F took 0.111 ms; b-Ax took 0.905 ms, out of which Lap took 0.884 ms +rank = 0, Mixing (+ precond) took 1.533 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00003022607440, int_rho = 12.00003022607439, int_b + int_rho = -1.066e-14, checking this took 0.002 ms +2-norm of RHS = 39.0971058098250, which took 0.003 ms + +iter_count = 24, r_2norm = 3.420e-04, tol*||rhs|| = 3.910e-04 + +Anderson update took 0.170 ms, out of which F'*F took 0.073 ms; b-Ax took 0.502 ms, out of which Lap took 0.457 ms +Solving Poisson took 0.804 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.006 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.005 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.027 ms + +This SCF took 6.410 ms, scf error = 2.693e-02 +------------- +SCF iter 9 +------------- + + Chebfilt 12, in Chebyshev filtering, lambda_cutoff = 0.531388, lowerbound = -0.223940, upperbound = 42.530272 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 2.895 ms +rank = 0, Distribute orbital to block cyclic format took 0.045 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.025 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.082 ms +rank = 0, finding HY took 0.156 ms +rank = 0, distributing HY into block cyclic form took 0.036 ms +rank = 0, finding Y'*HY took 0.026 ms +Rank 0, Project_Hamiltonian used 0.353 ms +Total time for projection: 0.355 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.020 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.041 ms +rank = 0, Solve_Generalized_EigenProblem used 0.070 ms + first calculated eigval = -0.223910034041080 + last calculated eigval = 0.431177082030733 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22391003404108 +lambda[ 2] = 0.08672103822346 +lambda[ 3] = 0.09177703653868 +lambda[ 4] = 0.10279251241688 +lambda[ 5] = 0.14548521572432 +lambda[ 6] = 0.14712724726469 +lambda[ 7] = 0.14871472351967 +lambda[ 8] = 0.39010205899451 +lambda[ 9] = 0.39841252498233 +lambda[ 10] = 0.40325605814615 +lambda[ 11] = 0.42684231830071 +lambda[ 12] = 0.43117708203073 +==subpsace eigenproblem: bcast eigvals took 0.001 ms +Total time for solving subspace eigenvalue problem: 0.072 ms +rank = 0, subspace rotation using ScaLAPACK took 0.052 ms +rank = 0, Distributing orbital back into band + domain format took 0.034 ms +rank = 0, Subspace_Rotation used 0.105 ms + +Total time for subspace rotation: 0.106 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.148061394767 calculate fermi energy took 0.005 ms +rank = 0, --- Calculate rho: sum over local bands took 0.005 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.010 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.002 ms +rank = 0, Calculating density and magnetization took 3.499 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.005 ms +rank = 0, Transfering density and magnetization took 0.006 ms +Etot = -8.984187692189 +Eband = 0.701257219176 +E1 = 2.865815356110 +E2 = 0.059268252901 +E3 = -4.515129179924 +Exc = -4.505677471918 +Esc = -12.498677095061 +Entropy = -0.002766627520 +dE = 0.000e+00, dEband = 1.208e-04 +rank = 0, Calculating/Estimating energy took 0.020 ms, Etot = -8.984187692, dEtot = 1.471e-05, dEband = 1.208e-04 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0025266648826, which took 0.003 ms + +iter_count = 36, r_2norm = 3.351e-07, tol*||rhs|| = 6.189e-07 + +Anderson update took 0.226 ms, out of which F'*F took 0.111 ms; b-Ax took 0.760 ms, out of which Lap took 0.739 ms +rank = 0, Mixing (+ precond) took 1.331 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00003022607440, int_rho = 12.00003022607439, int_b + int_rho = -1.066e-14, checking this took 0.002 ms +2-norm of RHS = 39.0994377718759, which took 0.003 ms + +iter_count = 24, r_2norm = 1.628e-04, tol*||rhs|| = 3.910e-04 + +Anderson update took 0.151 ms, out of which F'*F took 0.089 ms; b-Ax took 0.499 ms, out of which Lap took 0.488 ms +Solving Poisson took 0.797 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.009 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.005 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.047 ms + +This SCF took 5.958 ms, scf error = 3.802e-03 +------------- +SCF iter 10 +------------- + + Chebfilt 13, in Chebyshev filtering, lambda_cutoff = 0.531177, lowerbound = -0.223910, upperbound = 42.530272 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 2.942 ms +rank = 0, Distribute orbital to block cyclic format took 0.046 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.026 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.090 ms +rank = 0, finding HY took 0.191 ms +rank = 0, distributing HY into block cyclic form took 0.035 ms +rank = 0, finding Y'*HY took 0.023 ms +Rank 0, Project_Hamiltonian used 0.367 ms +Total time for projection: 0.369 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.058 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.046 ms +rank = 0, Solve_Generalized_EigenProblem used 0.114 ms + first calculated eigval = -0.223896761852302 + last calculated eigval = 0.430992940658892 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22389676185230 +lambda[ 2] = 0.08673479536270 +lambda[ 3] = 0.09179093928220 +lambda[ 4] = 0.10280392599038 +lambda[ 5] = 0.14557095955392 +lambda[ 6] = 0.14709671444768 +lambda[ 7] = 0.14868976275224 +lambda[ 8] = 0.39011595940869 +lambda[ 9] = 0.39836318762863 +lambda[ 10] = 0.40308477139733 +lambda[ 11] = 0.42658759591201 +lambda[ 12] = 0.43099294065889 +==subpsace eigenproblem: bcast eigvals took 0.001 ms +Total time for solving subspace eigenvalue problem: 0.117 ms +rank = 0, subspace rotation using ScaLAPACK took 0.022 ms +rank = 0, Distributing orbital back into band + domain format took 0.048 ms +rank = 0, Subspace_Rotation used 0.080 ms + +Total time for subspace rotation: 0.081 ms +collect_all_lambda took: 0.000 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.148048207599 calculate fermi energy took 0.005 ms +rank = 0, --- Calculate rho: sum over local bands took 0.005 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.007 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.002 ms +rank = 0, Calculating density and magnetization took 3.568 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.006 ms +rank = 0, Transfering density and magnetization took 0.013 ms +Etot = -8.984189643685 +Eband = 0.701489810749 +E1 = 2.865818080278 +E2 = 0.059529386505 +E3 = -4.515277203193 +Exc = -4.505772676684 +Esc = -12.498677095061 +Entropy = -0.002795579657 +dE = 0.000e+00, dEband = 5.815e-05 +rank = 0, Calculating/Estimating energy took 0.025 ms, Etot = -8.984189644, dEtot = 4.879e-07, dEband = 5.815e-05 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0006511993497, which took 0.003 ms + +iter_count = 36, r_2norm = 9.923e-08, tol*||rhs|| = 1.595e-07 + +Anderson update took 0.198 ms, out of which F'*F took 0.108 ms; b-Ax took 0.728 ms, out of which Lap took 0.707 ms +rank = 0, Mixing (+ precond) took 1.216 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00003022607440, int_rho = 12.00003022607439, int_b + int_rho = -1.066e-14, checking this took 0.002 ms +2-norm of RHS = 39.0994536386721, which took 0.003 ms + +iter_count = 18, r_2norm = 3.085e-04, tol*||rhs|| = 3.910e-04 + +Anderson update took 0.175 ms, out of which F'*F took 0.055 ms; b-Ax took 0.343 ms, out of which Lap took 0.334 ms +Solving Poisson took 0.642 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.007 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.004 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.049 ms + +This SCF took 5.764 ms, scf error = 4.674e-03 +------------- +SCF iter 11 +------------- + + Chebfilt 14, in Chebyshev filtering, lambda_cutoff = 0.530993, lowerbound = -0.223897, upperbound = 42.530272 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 3.162 ms +rank = 0, Distribute orbital to block cyclic format took 0.045 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.028 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.104 ms +rank = 0, finding HY took 0.201 ms +rank = 0, distributing HY into block cyclic form took 0.039 ms +rank = 0, finding Y'*HY took 0.025 ms +Rank 0, Project_Hamiltonian used 0.387 ms +Total time for projection: 0.388 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.020 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.077 ms +rank = 0, Solve_Generalized_EigenProblem used 0.112 ms + first calculated eigval = -0.223900215297119 + last calculated eigval = 0.430783184362697 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22390021529712 +lambda[ 2] = 0.08673444335670 +lambda[ 3] = 0.09178716425411 +lambda[ 4] = 0.10280767127524 +lambda[ 5] = 0.14557083032870 +lambda[ 6] = 0.14708260617768 +lambda[ 7] = 0.14869225709816 +lambda[ 8] = 0.39012544156242 +lambda[ 9] = 0.39832697574770 +lambda[ 10] = 0.40298008548916 +lambda[ 11] = 0.42644072421189 +lambda[ 12] = 0.43078318436270 +==subpsace eigenproblem: bcast eigvals took 0.001 ms +Total time for solving subspace eigenvalue problem: 0.115 ms +rank = 0, subspace rotation using ScaLAPACK took 0.022 ms +rank = 0, Distributing orbital back into band + domain format took 0.031 ms +rank = 0, Subspace_Rotation used 0.065 ms + +Total time for subspace rotation: 0.066 ms +collect_all_lambda took: 0.000 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.148043621177 calculate fermi energy took 0.005 ms +rank = 0, --- Calculate rho: sum over local bands took 0.005 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.007 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.003 ms +rank = 0, Calculating density and magnetization took 3.815 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.007 ms +rank = 0, Transfering density and magnetization took 0.009 ms +Etot = -8.984190762502 +Eband = 0.701458498027 +E1 = 2.865819133302 +E2 = 0.059507831208 +E3 = -4.515287158135 +Exc = -4.505779462194 +Esc = -12.498677095061 +Entropy = -0.002791163504 +dE = 0.000e+00, dEband = 7.828e-06 +rank = 0, Calculating/Estimating energy took 0.047 ms, Etot = -8.984190763, dEtot = 2.797e-07, dEband = 7.828e-06 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0003328119880, which took 0.003 ms + +iter_count = 36, r_2norm = 3.377e-08, tol*||rhs|| = 8.152e-08 + +Anderson update took 0.207 ms, out of which F'*F took 0.149 ms; b-Ax took 0.781 ms, out of which Lap took 0.760 ms +rank = 0, Mixing (+ precond) took 1.255 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00003022607440, int_rho = 12.00003022607439, int_b + int_rho = -1.066e-14, checking this took 0.002 ms +2-norm of RHS = 39.0994543681375, which took 0.003 ms + +iter_count = 6, r_2norm = 3.849e-04, tol*||rhs|| = 3.910e-04 + +Anderson update took 0.075 ms, out of which F'*F took 0.018 ms; b-Ax took 0.117 ms, out of which Lap took 0.114 ms +Solving Poisson took 0.245 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.008 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.004 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.060 ms + +This SCF took 5.690 ms, scf error = 3.827e-04 +The last 12 occupations of kpoints #1 are (Nelectron = 12): +lambda[ 1] = -0.22390021529712, occ[ 1] = 2.00000000000000 +lambda[ 2] = 0.08673444335670, occ[ 2] = 2.00000000000000 +lambda[ 3] = 0.09178716425411, occ[ 3] = 2.00000000000000 +lambda[ 4] = 0.10280767127524, occ[ 4] = 2.00000000000000 +lambda[ 5] = 0.14557083032870, occ[ 5] = 1.86208552456899 +lambda[ 6] = 0.14708260617768, occ[ 6] = 1.46664614853412 +lambda[ 7] = 0.14869225709816, occ[ 7] = 0.67129855297127 +lambda[ 8] = 0.39012544156242, occ[ 8] = 0.00000000000000 +lambda[ 9] = 0.39832697574770, occ[ 9] = 0.00000000000000 +lambda[ 10] = 0.40298008548916, occ[ 10] = 0.00000000000000 +lambda[ 11] = 0.42644072421189, occ[ 11] = 0.00000000000000 +lambda[ 12] = 0.43078318436270, occ[ 12] = 0.00000000000000 + +k = [0.000, 0.000, 0.000] +Occupation of state 11 (90%) = 0.000000000000000. +Occupation of state 12 (100%) = 0.000000000000000. +Start calculating local components of forces ... +time for sorting and interpolate pseudopotential: 0.318 ms, time for Allreduce/Reduce: 0.002 ms +Time for calculating local force components: 2.826 ms +Start Calculating nonlocal forces +force_nloc = + 0.02547925012766 -0.05219885971185 0.06742964569763 + 0.06395384102983 0.08271526488170 -0.04595272284291 + -0.06412414517054 -0.06349067143001 0.00378324909249 + -0.03466446391122 0.04490534727474 -0.00351753189130 +force_loc = + -0.00816362448559 0.00124454475748 -0.02071767626182 + -0.01322283336765 -0.00575419983248 0.01375020227951 + 0.01241010594999 0.00551441763621 -0.01366734550455 + 0.01764170836779 -0.01199218195791 0.00087618751076 +Time for calculating nonlocal force components: 0.206 ms +forces_xc: + -0.00338398730951 0.00677889814096 -0.00835258261973 + -0.00742142331305 -0.01009700198445 0.00580813187205 + 0.00726539230294 0.00830156773855 0.00030935661855 + 0.00428559074520 -0.00595101739456 0.00032243464850 +Time for calculating XC forces components: 8.800 ms + Cartesian force = + 0.01391778559110 -0.04416944384301 0.03834154966628 + 0.04329573160766 0.06687003603517 -0.02641222584115 + -0.04446249965907 -0.04966871308484 -0.00959257694330 + -0.01275101753969 0.02696812089268 -0.00233674688184 +Start calculating exchange-correlation components of stress ... +Start calculating NLCC exchange-correlation components of stress ... +time for sorting and interpolate pseudopotential: 0.695 ms, time for Allreduce/Reduce: 0.002 ms +NLCC XC contribution to stress (GPa): + 89.259022034515908 0.190635029265151 0.173899332167411 + 0.190635029265151 88.477019346941802 -0.373159513996815 + 0.173899332167411 -0.373159513996815 88.142669619144243 + +XC contribution to stress (GPa): + 90.235532994845059 0.185086103261555 0.154633475811055 + 0.185086103261555 89.536581997239978 -0.356821444044583 + 0.154633475811055 -0.356821444044583 89.217249787452872 +Time for calculating exchange-correlation stress components: 8.839 ms +Start calculating local components of stress ... +time for sorting and interpolate pseudopotential: 0.655 ms, time for Allreduce/Reduce: 0.001 ms + +Electrostatics contribution to stress (GPa): + 190.223924874753379 -3.370219153075102 -1.277339893658233 + -3.370219153075102 176.967836308675544 4.615259929843483 + -1.277339893658233 4.615259929843483 173.164680865120033 +Time for calculating local stress components: 11.231 ms +Start calculating stress contributions from kinetic and nonlocal psp. + +Non-local contribution to stress (GPa): + -112.627388940368775 -1.367207844463513 -1.026158564179457 + -1.367207844463513 -105.794670221676427 2.388227515152757 + -1.026158564179457 2.388227515152757 -103.508635749633527 + +Kinetic contribution to stress (GPa): + -164.116775922508822 -0.806874540352206 0.162591073042846 + -0.806874540352206 -206.563632235711367 0.761330921611427 + 0.162591073042846 0.761330921611427 -208.585430164339357 +Time for calculating nonlocal+kinetic stress components: 0.626 ms + +Electronic contribution to stress (GPa): + 3.715293006720841 -5.359215434629266 -1.986273908983789 + -5.359215434629266 -45.853884151472251 7.407996922563084 + -1.986273908983789 7.407996922563084 -49.712135261400007 +The program took 0.209 s. diff --git a/tests/outputs/Al_socket_volchange.sparc/single-points/sp_image09/13_Al_3_1.9_1.9_pbe_n_v1.0.psp8 b/tests/outputs/Al_socket_volchange.sparc/single-points/sp_image09/13_Al_3_1.9_1.9_pbe_n_v1.0.psp8 new file mode 100644 index 00000000..04fb29e4 --- /dev/null +++ b/tests/outputs/Al_socket_volchange.sparc/single-points/sp_image09/13_Al_3_1.9_1.9_pbe_n_v1.0.psp8 @@ -0,0 +1,3686 @@ +Al ONCVPSP-4.0.1 r_core= 1.92652 1.94971 1.94971 + 13.0000 3.0000 220721 zatom,zion,pspd + 8 11 2 4 600 0 pspcod,pspxc,lmax,lloc,mmax,r2well + 5.99000000 5.00000000 0.00000000 rchrg fchrg qchrg + 2 2 2 0 0 nproj + 1 1 extension_switch + 0 3.9020927307898E+00 3.2229335348000E-01 + 1 0.0000000000000E+00 -4.4526610176732E-10 1.3609380011825E-09 + 2 1.0000000000000E-02 3.6237216640807E-02 -2.4226846868975E-02 + 3 2.0000000000000E-02 7.2388363722540E-02 -4.8245715403825E-02 + 4 3.0000000000000E-02 1.0836819360102E-01 -7.1851066883961E-02 + 5 4.0000000000000E-02 1.4409309274637E-01 -9.4842212312218E-02 + 6 5.0000000000000E-02 1.7948187462598E-01 -1.1702566386781E-01 + 7 6.0000000000000E-02 2.1445654389821E-01 -1.3821739924576E-01 + 8 7.0000000000000E-02 2.4894302288219E-01 -1.5824501146116E-01 + 9 8.0000000000000E-02 2.8287183171482E-01 -1.7694971805722E-01 + 10 9.0000000000000E-02 3.1617871415235E-01 -1.9418820532762E-01 + 11 1.0000000000000E-01 3.4880520161627E-01 -2.0983428512506E-01 + 12 1.1000000000000E-01 3.8069910881252E-01 -2.2378034405738E-01 + 13 1.2000000000000E-01 4.1181495506212E-01 -2.3593856734408E-01 + 14 1.3000000000000E-01 4.4211430635978E-01 -2.4624192228955E-01 + 15 1.4000000000000E-01 4.7156603411496E-01 -2.5464488919460E-01 + 16 1.5000000000000E-01 5.0014648751702E-01 -2.6112393054125E-01 + 17 1.6000000000000E-01 5.2783957748935E-01 -2.6567769241064E-01 + 18 1.7000000000000E-01 5.5463677124663E-01 -2.6832693529572E-01 + 19 1.8000000000000E-01 5.8053699753102E-01 -2.6911419470965E-01 + 20 1.9000000000000E-01 6.0554646366524E-01 -2.6810317523093E-01 + 21 2.0000000000000E-01 6.2967838661081E-01 -2.6537788482759E-01 + 22 2.1000000000000E-01 6.5295264124573E-01 -2.6104151942980E-01 + 23 2.2000000000000E-01 6.7539533006527E-01 -2.5521511073309E-01 + 24 2.3000000000000E-01 6.9703827945138E-01 -2.4803595308074E-01 + 25 2.4000000000000E-01 7.1791846853852E-01 -2.3965582795676E-01 + 26 2.5000000000000E-01 7.3807739751719E-01 -2.3023904709099E-01 + 27 2.6000000000000E-01 7.5756040294976E-01 -2.1996033740344E-01 + 28 2.7000000000000E-01 7.7641592831979E-01 -2.0900259297162E-01 + 29 2.8000000000000E-01 7.9469475858622E-01 -1.9755452086665E-01 + 30 2.9000000000000E-01 8.1244922796210E-01 -1.8580820905300E-01 + 31 3.0000000000000E-01 8.2973241047828E-01 -1.7395664556500E-01 + 32 3.1000000000000E-01 8.4659730312097E-01 -1.6219121884875E-01 + 33 3.2000000000000E-01 8.6309601144629E-01 -1.5069922948127E-01 + 34 3.3000000000000E-01 8.7927894757233E-01 -1.3966144344630E-01 + 35 3.4000000000000E-01 8.9519405033009E-01 -1.2924971675562E-01 + 36 3.5000000000000E-01 9.1088603712034E-01 -1.1962472046137E-01 + 37 3.6000000000000E-01 9.2639569667547E-01 -1.1093379401607E-01 + 38 3.7000000000000E-01 9.4175923146853E-01 -1.0330895351282E-01 + 39 3.8000000000000E-01 9.5700765795045E-01 -9.6865079597865E-02 + 40 3.9000000000000E-01 9.7216627213696E-01 -9.1698307806427E-02 + 41 4.0000000000000E-01 9.8725418731707E-01 -8.7884641756803E-02 + 42 4.1000000000000E-01 1.0022839498227E+00 -8.5478807071773E-02 + 43 4.2000000000000E-01 1.0172612378945E+00 -8.4513361110012E-02 + 44 4.3000000000000E-01 1.0321846477124E+00 -8.4998070614668E-02 + 45 4.4000000000000E-01 1.0470455696396E+00 -8.6919566257464E-02 + 46 4.5000000000000E-01 1.0618281566726E+00 -9.0241279807683E-02 + 47 4.6000000000000E-01 1.0765093860039E+00 -9.4903666327211E-02 + 48 4.7000000000000E-01 1.0910592135035E+00 -1.0082471042064E-01 + 49 4.8000000000000E-01 1.1054408198228E+00 -1.0790071219541E-01 + 50 4.9000000000000E-01 1.1196109457348E+00 -1.1600734524805E-01 + 51 5.0000000000000E-01 1.1335203132541E+00 -1.2500097572933E-01 + 52 5.1000000000000E-01 1.1471141280495E+00 -1.3472022839180E-01 + 53 5.2000000000000E-01 1.1603326576761E+00 -1.4498778252372E-01 + 54 5.3000000000000E-01 1.1731118792328E+00 -1.5561237786090E-01 + 55 5.4000000000000E-01 1.1853841891925E+00 -1.6639100797510E-01 + 56 5.5000000000000E-01 1.1970791673827E+00 -1.7711127629499E-01 + 57 5.6000000000000E-01 1.2081243864103E+00 -1.8755388785372E-01 + 58 5.7000000000000E-01 1.2184462572378E+00 -1.9749524809769E-01 + 59 5.8000000000000E-01 1.2279709011430E+00 -2.0671013865926E-01 + 60 5.9000000000000E-01 1.2366250379216E+00 -2.1497443890806E-01 + 61 6.0000000000000E-01 1.2443368799445E+00 -2.2206786136581E-01 + 62 6.1000000000000E-01 1.2510370215488E+00 -2.2777666870860E-01 + 63 6.2000000000000E-01 1.2566593132295E+00 -2.3189634009414E-01 + 64 6.3000000000000E-01 1.2611417102151E+00 -2.3423415494107E-01 + 65 6.4000000000000E-01 1.2644270852388E+00 -2.3461166305067E-01 + 66 6.5000000000000E-01 1.2664639956759E+00 -2.3286701109020E-01 + 67 6.6000000000000E-01 1.2672073956818E+00 -2.2885709694290E-01 + 68 6.7000000000000E-01 1.2666192845497E+00 -2.2245952525276E-01 + 69 6.8000000000000E-01 1.2646692831888E+00 -2.1357433963802E-01 + 70 6.9000000000000E-01 1.2613351314078E+00 -2.0212550948891E-01 + 71 7.0000000000000E-01 1.2566030995589E+00 -1.8806215197808E-01 + 72 7.1000000000000E-01 1.2504683090507E+00 -1.7135947286556E-01 + 73 7.2000000000000E-01 1.2429349572528E+00 -1.5201941284132E-01 + 74 7.3000000000000E-01 1.2340164433976E+00 -1.3007098948302E-01 + 75 7.4000000000000E-01 1.2237353932026E+00 -1.0557032837508E-01 + 76 7.5000000000000E-01 1.2121235810926E+00 -7.8600380500836E-02 + 77 7.6000000000000E-01 1.1992217500764E+00 -4.9270326640719E-02 + 78 7.7000000000000E-01 1.1850793305124E+00 -1.7714673143061E-02 + 79 7.8000000000000E-01 1.1697540601690E+00 1.5907952956873E-02 + 80 7.9000000000000E-01 1.1533115091423E+00 5.1416297956352E-02 + 81 8.0000000000000E-01 1.1358245143075E+00 8.8608249701278E-02 + 82 8.1000000000000E-01 1.1173725290545E+00 1.2726286177798E-01 + 83 8.2000000000000E-01 1.0980408950690E+00 1.6714261236960E-01 + 84 8.3000000000000E-01 1.0779200438615E+00 2.0799587360054E-01 + 85 8.4000000000000E-01 1.0571046366028E+00 2.4955956458546E-01 + 86 8.5000000000000E-01 1.0356926515927E+00 2.9156195908248E-01 + 87 8.6000000000000E-01 1.0137844293481E+00 3.3372561665236E-01 + 88 8.7000000000000E-01 9.9148168585317E-01 3.7577040456971E-01 + 89 8.8000000000000E-01 9.6888650494746E-01 4.1741657644119E-01 + 90 8.9000000000000E-01 9.4610032114398E-01 4.5838787257470E-01 + 91 9.0000000000000E-01 9.2322290435369E-01 4.9841460662669E-01 + 92 9.1000000000000E-01 9.0035135805101E-01 5.3723670293993E-01 + 93 9.2000000000000E-01 8.7757914234098E-01 5.7460664927221E-01 + 94 9.3000000000000E-01 8.5499513318318E-01 6.1029233031438E-01 + 95 9.4000000000000E-01 8.3268272869381E-01 6.4407970848687E-01 + 96 9.5000000000000E-01 8.1071901298647E-01 6.7577531998998E-01 + 97 9.6000000000000E-01 7.8917398743026E-01 7.0520855593946E-01 + 98 9.7000000000000E-01 7.6810987850514E-01 7.3223370063460E-01 + 99 9.8000000000000E-01 7.4758053062851E-01 7.5673170155295E-01 + 100 9.9000000000000E-01 7.2763089141933E-01 7.7861164852057E-01 + 101 1.0000000000000E+00 7.0829659586915E-01 7.9781194263759E-01 + 102 1.0100000000000E+00 6.8960365481276E-01 8.1430113890993E-01 + 103 1.0200000000000E+00 6.7156825194538E-01 8.2807845011992E-01 + 104 1.0300000000000E+00 6.5419665243330E-01 8.3917390321319E-01 + 105 1.0400000000000E+00 6.3748522492215E-01 8.4764814335042E-01 + 106 1.0500000000000E+00 6.2142057747563E-01 8.5359188472836E-01 + 107 1.0600000000000E+00 6.0597980669092E-01 8.5712501127014E-01 + 108 1.0700000000000E+00 5.9113085795341E-01 8.5839533426778E-01 + 109 1.0800000000000E+00 5.7683299351925E-01 8.5757701800560E-01 + 110 1.0900000000000E+00 5.6303736387466E-01 8.5486868822718E-01 + 111 1.1000000000000E+00 5.4968767661875E-01 8.5049124202117E-01 + 112 1.1100000000000E+00 5.3672095597565E-01 8.4468538121737E-01 + 113 1.1200000000000E+00 5.2406838496781E-01 8.3770889468903E-01 + 114 1.1300000000000E+00 5.1165622129068E-01 8.2983371799916E-01 + 115 1.1400000000000E+00 4.9940677703338E-01 8.2134280157060E-01 + 116 1.1500000000000E+00 4.8723945159552E-01 8.1252682098032E-01 + 117 1.1600000000000E+00 4.7507180647258E-01 8.0368076503468E-01 + 118 1.1700000000000E+00 4.6282067002458E-01 7.9510043896164E-01 + 119 1.1800000000000E+00 4.5040325991548E-01 7.8707892132675E-01 + 120 1.1900000000000E+00 4.3773831061728E-01 7.7990301413321E-01 + 121 1.2000000000000E+00 4.2474719321828E-01 7.7384972598479E-01 + 122 1.2100000000000E+00 4.1135501476151E-01 7.6918282817009E-01 + 123 1.2200000000000E+00 3.9749168446856E-01 7.6614952306123E-01 + 124 1.2300000000000E+00 3.8309293447398E-01 7.6497726331723E-01 + 125 1.2400000000000E+00 3.6810128310524E-01 7.6587075904436E-01 + 126 1.2500000000000E+00 3.5246692929054E-01 7.6900920830089E-01 + 127 1.2600000000000E+00 3.3614856734948E-01 7.7454378418099E-01 + 128 1.2700000000000E+00 3.1911411222513E-01 7.8259540915326E-01 + 129 1.2800000000000E+00 3.0134132613083E-01 7.9325284442623E-01 + 130 1.2900000000000E+00 2.8281833860326E-01 8.0657111889308E-01 + 131 1.3000000000000E+00 2.6354405307618E-01 8.2257031866142E-01 + 132 1.3100000000000E+00 2.4352843428823E-01 8.4123475439780E-01 + 133 1.3200000000000E+00 2.2279267210696E-01 8.6251251972444E-01 + 134 1.3300000000000E+00 2.0136921868648E-01 8.8631544971141E-01 + 135 1.3400000000000E+00 1.7930169724588E-01 9.1251948421111E-01 + 136 1.3500000000000E+00 1.5664468215767E-01 9.4096543638736E-01 + 137 1.3600000000000E+00 1.3346335144636E-01 9.7146016237570E-01 + 138 1.3700000000000E+00 1.0983301421506E-01 1.0037781235791E+00 + 139 1.3800000000000E+00 8.5838516906744E-02 1.0376633287647E+00 + 140 1.3900000000000E+00 6.1573533670679E-02 1.0728316388731E+00 + 141 1.4000000000000E+00 3.7139747412047E-02 1.1089734133753E+00 + 142 1.4100000000000E+00 1.2645929358662E-02 1.1457564731050E+00 + 143 1.4200000000000E+00 -1.1793073854096E-02 1.1828293508639E+00 + 144 1.4300000000000E+00 -3.6057435495273E-02 1.2198247977350E+00 + 145 1.4400000000000E+00 -6.0023515381761E-02 1.2563635100004E+00 + 146 1.4500000000000E+00 -8.3565085925359E-02 1.2920580388944E+00 + 147 1.4600000000000E+00 -1.0655460490848E-01 1.3265168431204E+00 + 148 1.4700000000000E+00 -1.2886452170802E-01 1.3593484422031E+00 + 149 1.4800000000000E+00 -1.5036860321538E-01 1.3901656273089E+00 + 150 1.4900000000000E+00 -1.7094326537695E-01 1.4185896851977E+00 + 151 1.5000000000000E+00 -1.9046889610512E-01 1.4442545904611E+00 + 152 1.5100000000000E+00 -2.0883115528847E-01 1.4668111211797E+00 + 153 1.5200000000000E+00 -2.2592223776103E-01 1.4859308535818E+00 + 154 1.5300000000000E+00 -2.4164208537653E-01 1.5013099922237E+00 + 155 1.5400000000000E+00 -2.5589953476796E-01 1.5126729936112E+00 + 156 1.5500000000000E+00 -2.6861338795561E-01 1.5197759430451E+00 + 157 1.5600000000000E+00 -2.7971339368934E-01 1.5224096467753E+00 + 158 1.5700000000000E+00 -2.8914112826794E-01 1.5204024042646E+00 + 159 1.5800000000000E+00 -2.9685076556069E-01 1.5136224284766E+00 + 160 1.5900000000000E+00 -3.0280972705376E-01 1.5019798855676E+00 + 161 1.6000000000000E+00 -3.0699920394537E-01 1.4854285291544E+00 + 162 1.6100000000000E+00 -3.0941454460649E-01 1.4639669084080E+00 + 163 1.6200000000000E+00 -3.1006550209501E-01 1.4376391335369E+00 + 164 1.6300000000000E+00 -3.0897633784683E-01 1.4065351867456E+00 + 165 1.6400000000000E+00 -3.0618577914674E-01 1.3707907714046E+00 + 166 1.6500000000000E+00 -3.0174682950314E-01 1.3305866969482E+00 + 167 1.6600000000000E+00 -2.9572643257876E-01 1.2861478018175E+00 + 168 1.6700000000000E+00 -2.8820499186509E-01 1.2377414215853E+00 + 169 1.6800000000000E+00 -2.7927574980305E-01 1.1856754141546E+00 + 170 1.6900000000000E+00 -2.6904403153899E-01 1.1302957585822E+00 + 171 1.7000000000000E+00 -2.5762635993983E-01 1.0719837485787E+00 + 172 1.7100000000000E+00 -2.4514944986453E-01 1.0111528060387E+00 + 173 1.7200000000000E+00 -2.3174909098254E-01 9.4824494400473E-01 + 174 1.7300000000000E+00 -2.1756892963152E-01 8.8372691223362E-01 + 175 1.7400000000000E+00 -2.0275916130183E-01 8.1808606195443E-01 + 176 1.7500000000000E+00 -1.8747514631342E-01 7.5182596947144E-01 + 177 1.7600000000000E+00 -1.7187596209956E-01 6.8546186091191E-01 + 178 1.7700000000000E+00 -1.5612290622350E-01 6.1951588264229E-01 + 179 1.7800000000000E+00 -1.4037796482060E-01 5.5451226363910E-01 + 180 1.7900000000000E+00 -1.2480226157110E-01 4.9097241738319E-01 + 181 1.8000000000000E+00 -1.0955450051568E-01 4.2941002464911E-01 + 182 1.8100000000000E+00 -9.4789438773465E-02 3.7032621736759E-01 + 183 1.8200000000000E+00 -8.0656324284123E-02 3.1420462429227E-01 + 184 1.8300000000000E+00 -6.7297505837702E-02 2.6150705383035E-01 + 185 1.8400000000000E+00 -5.4849084202917E-02 2.1267590243222E-01 + 186 1.8500000000000E+00 -4.3437508052910E-02 1.6812240181028E-01 + 187 1.8600000000000E+00 -3.3174898028252E-02 1.2821091056832E-01 + 188 1.8700000000000E+00 -2.4161069616334E-02 9.3266495933668E-02 + 189 1.8800000000000E+00 -1.6482323691684E-02 6.3570970912343E-02 + 190 1.8900000000000E+00 -1.0210609454547E-02 3.9360255899480E-02 + 191 1.9000000000000E+00 -5.4048638966018E-03 2.0830072751187E-02 + 192 1.9100000000000E+00 -2.0858734062744E-03 8.0393670034514E-03 + 193 1.9200000000000E+00 -3.6980760350374E-04 1.4257547580075E-03 + 194 1.9300000000000E+00 4.8086080050191E-05 -1.8554054000548E-04 + 195 1.9400000000000E+00 -9.0394501798162E-06 3.4860632451168E-05 + 196 1.9500 0. -0. + 197 1.9600 0. -0. + 198 1.9700 0. -0. + 199 1.9800 0. 0. + 200 1.9900 0. 0. + 201 2.0000 0. 0. + 202 2.0100 0. 0. + 203 2.0200 0. 0. + 204 2.0300 0. 0. + 205 2.0400 0. 0. + 206 2.0500 0. 0. + 207 2.0600 0. 0. + 208 2.0700 0. 0. + 209 2.0800 0. 0. + 210 2.0900 0. 0. + 211 2.1000 0. 0. + 212 2.1100 0. 0. + 213 2.1200 0. 0. + 214 2.1300 0. 0. + 215 2.1400 0. 0. + 216 2.1500 0. 0. + 217 2.1600 0. 0. + 218 2.1700 0. 0. + 219 2.1800 0. 0. + 220 2.1900 0. 0. + 221 2.2000 0. 0. + 222 2.2100 0. 0. + 223 2.2200 0. 0. + 224 2.2300 0. 0. + 225 2.2400 0. 0. + 226 2.2500 0. 0. + 227 2.2600 0. 0. + 228 2.2700 0. 0. + 229 2.2800 0. 0. + 230 2.2900 0. 0. + 231 2.3000 0. 0. + 232 2.3100 0. 0. + 233 2.3200 0. 0. + 234 2.3300 0. 0. + 235 2.3400 0. 0. + 236 2.3500 0. 0. + 237 2.3600 0. 0. + 238 2.3700 0. 0. + 239 2.3800 0. 0. + 240 2.3900 0. 0. + 241 2.4000 0. 0. + 242 2.4100 0. 0. + 243 2.4200 0. 0. + 244 2.4300 0. 0. + 245 2.4400 0. 0. + 246 2.4500 0. 0. + 247 2.4600 0. 0. + 248 2.4700 0. 0. + 249 2.4800 0. 0. + 250 2.4900 0. 0. + 251 2.5000 0. 0. + 252 2.5100 0. 0. + 253 2.5200 0. 0. + 254 2.5300 0. 0. + 255 2.5400 0. 0. + 256 2.5500 0. 0. + 257 2.5600 0. 0. + 258 2.5700 0. 0. + 259 2.5800 0. 0. + 260 2.5900 0. 0. + 261 2.6000 0. 0. + 262 2.6100 0. 0. + 263 2.6200 0. 0. + 264 2.6300 0. 0. + 265 2.6400 0. 0. + 266 2.6500 0. 0. + 267 2.6600 0. 0. + 268 2.6700 0. 0. + 269 2.6800 0. 0. + 270 2.6900 0. 0. + 271 2.7000 0. 0. + 272 2.7100 0. 0. + 273 2.7200 0. 0. + 274 2.7300 0. 0. + 275 2.7400 0. 0. + 276 2.7500 0. 0. + 277 2.7600 0. 0. + 278 2.7700 0. 0. + 279 2.7800 0. 0. + 280 2.7900 0. 0. + 281 2.8000 0. 0. + 282 2.8100 0. 0. + 283 2.8200 0. 0. + 284 2.8300 0. 0. + 285 2.8400 0. 0. + 286 2.8500 0. 0. + 287 2.8600 0. 0. + 288 2.8700 0. 0. + 289 2.8800 0. 0. + 290 2.8900 0. 0. + 291 2.9000 0. 0. + 292 2.9100 0. 0. + 293 2.9200 0. 0. + 294 2.9300 0. 0. + 295 2.9400 0. 0. + 296 2.9500 0. 0. + 297 2.9600 0. 0. + 298 2.9700 0. 0. + 299 2.9800 0. 0. + 300 2.9900 0. 0. + 301 3.0000 0. 0. + 302 3.0100 0. 0. + 303 3.0200 0. 0. + 304 3.0300 0. 0. + 305 3.0400 0. 0. + 306 3.0500 0. 0. + 307 3.0600 0. 0. + 308 3.0700 0. 0. + 309 3.0800 0. 0. + 310 3.0900 0. 0. + 311 3.1000 0. 0. + 312 3.1100 0. 0. + 313 3.1200 0. 0. + 314 3.1300 0. 0. + 315 3.1400 0. 0. + 316 3.1500 0. 0. + 317 3.1600 0. 0. + 318 3.1700 0. 0. + 319 3.1800 0. 0. + 320 3.1900 0. 0. + 321 3.2000 0. 0. + 322 3.2100 0. 0. + 323 3.2200 0. 0. + 324 3.2300 0. 0. + 325 3.2400 0. 0. + 326 3.2500 0. 0. + 327 3.2600 0. 0. + 328 3.2700 0. 0. + 329 3.2800 0. 0. + 330 3.2900 0. 0. + 331 3.3000 0. 0. + 332 3.3100 0. 0. + 333 3.3200 0. 0. + 334 3.3300 0. 0. + 335 3.3400 0. 0. + 336 3.3500 0. 0. + 337 3.3600 0. 0. + 338 3.3700 0. 0. + 339 3.3800 0. 0. + 340 3.3900 0. 0. + 341 3.4000 0. 0. + 342 3.4100 0. 0. + 343 3.4200 0. 0. + 344 3.4300 0. 0. + 345 3.4400 0. 0. + 346 3.4500 0. 0. + 347 3.4600 0. 0. + 348 3.4700 0. 0. + 349 3.4800 0. 0. + 350 3.4900 0. 0. + 351 3.5000 0. 0. + 352 3.5100 0. 0. + 353 3.5200 0. 0. + 354 3.5300 0. 0. + 355 3.5400 0. 0. + 356 3.5500 0. 0. + 357 3.5600 0. 0. + 358 3.5700 0. 0. + 359 3.5800 0. 0. + 360 3.5900 0. 0. + 361 3.6000 0. 0. + 362 3.6100 0. 0. + 363 3.6200 0. 0. + 364 3.6300 0. 0. + 365 3.6400 0. 0. + 366 3.6500 0. 0. + 367 3.6600 0. 0. + 368 3.6700 0. 0. + 369 3.6800 0. 0. + 370 3.6900 0. 0. + 371 3.7000 0. 0. + 372 3.7100 0. 0. + 373 3.7200 0. 0. + 374 3.7300 0. 0. + 375 3.7400 0. 0. + 376 3.7500 0. 0. + 377 3.7600 0. 0. + 378 3.7700 0. 0. + 379 3.7800 0. 0. + 380 3.7900 0. 0. + 381 3.8000 0. 0. + 382 3.8100 0. 0. + 383 3.8200 0. 0. + 384 3.8300 0. 0. + 385 3.8400 0. 0. + 386 3.8500 0. 0. + 387 3.8600 0. 0. + 388 3.8700 0. 0. + 389 3.8800 0. 0. + 390 3.8900 0. 0. + 391 3.9000 0. 0. + 392 3.9100 0. 0. + 393 3.9200 0. 0. + 394 3.9300 0. 0. + 395 3.9400 0. 0. + 396 3.9500 0. 0. + 397 3.9600 0. 0. + 398 3.9700 0. 0. + 399 3.9800 0. 0. + 400 3.9900 0. 0. + 401 4.0000 0. 0. + 402 4.0100 0. 0. + 403 4.0200 0. 0. + 404 4.0300 0. 0. + 405 4.0400 0. 0. + 406 4.0500 0. 0. + 407 4.0600 0. 0. + 408 4.0700 0. 0. + 409 4.0800 0. 0. + 410 4.0900 0. 0. + 411 4.1000 0. 0. + 412 4.1100 0. 0. + 413 4.1200 0. 0. + 414 4.1300 0. 0. + 415 4.1400 0. 0. + 416 4.1500 0. 0. + 417 4.1600 0. 0. + 418 4.1700 0. 0. + 419 4.1800 0. 0. + 420 4.1900 0. 0. + 421 4.2000 0. 0. + 422 4.2100 0. 0. + 423 4.2200 0. 0. + 424 4.2300 0. 0. + 425 4.2400 0. 0. + 426 4.2500 0. 0. + 427 4.2600 0. 0. + 428 4.2700 0. 0. + 429 4.2800 0. 0. + 430 4.2900 0. 0. + 431 4.3000 0. 0. + 432 4.3100 0. 0. + 433 4.3200 0. 0. + 434 4.3300 0. 0. + 435 4.3400 0. 0. + 436 4.3500 0. 0. + 437 4.3600 0. 0. + 438 4.3700 0. 0. + 439 4.3800 0. 0. + 440 4.3900 0. 0. + 441 4.4000 0. 0. + 442 4.4100 0. 0. + 443 4.4200 0. 0. + 444 4.4300 0. 0. + 445 4.4400 0. 0. + 446 4.4500 0. 0. + 447 4.4600 0. 0. + 448 4.4700 0. 0. + 449 4.4800 0. 0. + 450 4.4900 0. 0. + 451 4.5000 0. 0. + 452 4.5100 0. 0. + 453 4.5200 0. 0. + 454 4.5300 0. 0. + 455 4.5400 0. 0. + 456 4.5500 0. 0. + 457 4.5600 0. 0. + 458 4.5700 0. 0. + 459 4.5800 0. 0. + 460 4.5900 0. 0. + 461 4.6000 0. 0. + 462 4.6100 0. 0. + 463 4.6200 0. 0. + 464 4.6300 0. 0. + 465 4.6400 0. 0. + 466 4.6500 0. 0. + 467 4.6600 0. 0. + 468 4.6700 0. 0. + 469 4.6800 0. 0. + 470 4.6900 0. 0. + 471 4.7000 0. 0. + 472 4.7100 0. 0. + 473 4.7200 0. 0. + 474 4.7300 0. 0. + 475 4.7400 0. 0. + 476 4.7500 0. 0. + 477 4.7600 0. 0. + 478 4.7700 0. 0. + 479 4.7800 0. 0. + 480 4.7900 0. 0. + 481 4.8000 0. 0. + 482 4.8100 0. 0. + 483 4.8200 0. 0. + 484 4.8300 0. 0. + 485 4.8400 0. 0. + 486 4.8500 0. 0. + 487 4.8600 0. 0. + 488 4.8700 0. 0. + 489 4.8800 0. 0. + 490 4.8900 0. 0. + 491 4.9000 0. 0. + 492 4.9100 0. 0. + 493 4.9200 0. 0. + 494 4.9300 0. 0. + 495 4.9400 0. 0. + 496 4.9500 0. 0. + 497 4.9600 0. 0. + 498 4.9700 0. 0. + 499 4.9800 0. 0. + 500 4.9900 0. 0. + 501 5.0000 0. 0. + 502 5.0100 0. 0. + 503 5.0200 0. 0. + 504 5.0300 0. 0. + 505 5.0400 0. 0. + 506 5.0500 0. 0. + 507 5.0600 0. 0. + 508 5.0700 0. 0. + 509 5.0800 0. 0. + 510 5.0900 0. 0. + 511 5.1000 0. 0. + 512 5.1100 0. 0. + 513 5.1200 0. 0. + 514 5.1300 0. 0. + 515 5.1400 0. 0. + 516 5.1500 0. 0. + 517 5.1600 0. 0. + 518 5.1700 0. 0. + 519 5.1800 0. 0. + 520 5.1900 0. 0. + 521 5.2000 0. 0. + 522 5.2100 0. 0. + 523 5.2200 0. 0. + 524 5.2300 0. 0. + 525 5.2400 0. 0. + 526 5.2500 0. 0. + 527 5.2600 0. 0. + 528 5.2700 0. 0. + 529 5.2800 0. 0. + 530 5.2900 0. 0. + 531 5.3000 0. 0. + 532 5.3100 0. 0. + 533 5.3200 0. 0. + 534 5.3300 0. 0. + 535 5.3400 0. 0. + 536 5.3500 0. 0. + 537 5.3600 0. 0. + 538 5.3700 0. 0. + 539 5.3800 0. 0. + 540 5.3900 0. 0. + 541 5.4000 0. 0. + 542 5.4100 0. 0. + 543 5.4200 0. 0. + 544 5.4300 0. 0. + 545 5.4400 0. 0. + 546 5.4500 0. 0. + 547 5.4600 0. 0. + 548 5.4700 0. 0. + 549 5.4800 0. 0. + 550 5.4900 0. 0. + 551 5.5000 0. 0. + 552 5.5100 0. 0. + 553 5.5200 0. 0. + 554 5.5300 0. 0. + 555 5.5400 0. 0. + 556 5.5500 0. 0. + 557 5.5600 0. 0. + 558 5.5700 0. 0. + 559 5.5800 0. 0. + 560 5.5900 0. 0. + 561 5.6000 0. 0. + 562 5.6100 0. 0. + 563 5.6200 0. 0. + 564 5.6300 0. 0. + 565 5.6400 0. 0. + 566 5.6500 0. 0. + 567 5.6600 0. 0. + 568 5.6700 0. 0. + 569 5.6800 0. 0. + 570 5.6900 0. 0. + 571 5.7000 0. 0. + 572 5.7100 0. 0. + 573 5.7200 0. 0. + 574 5.7300 0. 0. + 575 5.7400 0. 0. + 576 5.7500 0. 0. + 577 5.7600 0. 0. + 578 5.7700 0. 0. + 579 5.7800 0. 0. + 580 5.7900 0. 0. + 581 5.8000 0. 0. + 582 5.8100 0. 0. + 583 5.8200 0. 0. + 584 5.8300 0. 0. + 585 5.8400 0. 0. + 586 5.8500 0. 0. + 587 5.8600 0. 0. + 588 5.8700 0. 0. + 589 5.8800 0. 0. + 590 5.8900 0. 0. + 591 5.9000 0. 0. + 592 5.9100 0. 0. + 593 5.9200 0. 0. + 594 5.9300 0. 0. + 595 5.9400 0. 0. + 596 5.9500 0. 0. + 597 5.9600 0. 0. + 598 5.9700 0. 0. + 599 5.9800 0. 0. + 600 5.9900 0. 0. + 1 2.0252822697396E+00 3.7854215469311E-01 + 1 0.0000000000000E+00 3.5192408882889E-09 -2.8668541776633E-09 + 2 1.0000000000000E-02 2.5161059672502E-04 -4.6742789304119E-04 + 3 2.0000000000000E-02 9.9865782344347E-04 -1.8622047231846E-03 + 4 3.0000000000000E-02 2.2179236096426E-03 -4.1619227322192E-03 + 5 4.0000000000000E-02 3.8711612651851E-03 -7.3296100120759E-03 + 6 5.0000000000000E-02 5.9057637460695E-03 -1.1314286436412E-02 + 7 6.0000000000000E-02 8.2556855727425E-03 -1.6051730840245E-02 + 8 7.0000000000000E-02 1.0842604971830E-02 -2.1465448506370E-02 + 9 8.0000000000000E-02 1.3577309292921E-02 -2.7467825150430E-02 + 10 9.0000000000000E-02 1.6361283465063E-02 -3.3961450919219E-02 + 11 1.0000000000000E-01 1.9088478248363E-02 -4.0840595466017E-02 + 12 1.1000000000000E-01 2.1647232345852E-02 -4.7992812976321E-02 + 13 1.2000000000000E-01 2.3922320107120E-02 -5.5300654117640E-02 + 14 1.3000000000000E-01 2.5797094610452E-02 -6.2643460304570E-02 + 15 1.4000000000000E-01 2.7155694381738E-02 -6.9899214427270E-02 + 16 1.5000000000000E-01 2.7885280918135E-02 -7.6946421305477E-02 + 17 1.6000000000000E-01 2.7878273547995E-02 -8.3665990614220E-02 + 18 1.7000000000000E-01 2.7034547986082E-02 -8.9943094889061E-02 + 19 1.8000000000000E-01 2.5263565237922E-02 -9.5668975461157E-02 + 20 1.9000000000000E-01 2.2486398266713E-02 -1.0074266979300E-01 + 21 2.0000000000000E-01 1.8637625051628E-02 -1.0507263467707E-01 + 22 2.1000000000000E-01 1.3667058322520E-02 -1.0857824110936E-01 + 23 2.2000000000000E-01 7.5412843318327E-03 -1.1119111834026E-01 + 24 2.3000000000000E-01 2.4498549343067E-04 -1.1285632661494E-01 + 25 2.4000000000000E-01 -8.2179754522273E-03 -1.1353334041716E-01 + 26 2.5000000000000E-01 -1.7823728933435E-02 -1.1319682659510E-01 + 27 2.6000000000000E-01 -2.8527845453814E-02 -1.1183720453966E-01 + 28 2.7000000000000E-01 -4.0265067987568E-02 -1.0946097856956E-01 + 29 2.8000000000000E-01 -5.2949338079220E-02 -1.0609083581147E-01 + 30 2.9000000000000E-01 -6.6474119864881E-02 -1.0176550610738E-01 + 31 3.0000000000000E-01 -8.0713022149761E-02 -9.6539383789708E-02 + 32 3.1000000000000E-01 -9.5520714565304E-02 -9.0481914494603E-02 + 33 3.2000000000000E-01 -1.1073412974428E-01 -8.3676753488510E-02 + 34 3.3000000000000E-01 -1.2617393944864E-01 -7.6220705218914E-02 + 35 3.4000000000000E-01 -1.4164628871717E-01 -6.8222456921831E-02 + 36 3.5000000000000E-01 -1.5694476842033E-01 -5.9801122083963E-02 + 37 3.6000000000000E-01 -1.7185260316943E-01 -5.1084612325116E-02 + 38 3.7000000000000E-01 -1.8614502837245E-01 -4.2207858798197E-02 + 39 3.8000000000000E-01 -1.9959182740464E-01 -3.3310906464175E-02 + 40 3.9000000000000E-01 -2.1195999740719E-01 -2.4536906556018E-02 + 41 4.0000000000000E-01 -2.2301651017702E-01 -1.6030034170428E-02 + 42 4.1000000000000E-01 -2.3253113299460E-01 -7.9333591956754E-03 + 43 4.2000000000000E-01 -2.4027927307890E-01 -3.8669967844523E-04 + 44 4.3000000000000E-01 -2.4604480867715E-01 6.4755127614856E-03 + 45 4.4000000000000E-01 -2.4962286960361E-01 1.2526325752306E-02 + 46 4.5000000000000E-01 -2.5082253034214E-01 1.7648287804730E-02 + 47 4.6000000000000E-01 -2.4946937962016E-01 2.1735370032625E-02 + 48 4.7000000000000E-01 -2.4540793163989E-01 2.4694760320779E-02 + 49 4.8000000000000E-01 -2.3850384590186E-01 2.6448503771036E-02 + 50 4.9000000000000E-01 -2.2864592475575E-01 2.6934965092674E-02 + 51 5.0000000000000E-01 -2.1574786043820E-01 2.6110090779802E-02 + 52 5.1000000000000E-01 -1.9974970637430E-01 2.3948451411019E-02 + 53 5.2000000000000E-01 -1.8061905089160E-01 2.0444047183362E-02 + 54 5.3000000000000E-01 -1.5835187518027E-01 1.5610862818542E-02 + 55 5.4000000000000E-01 -1.3297308128446E-01 9.4831612162033E-03 + 56 5.5000000000000E-01 -1.0453668007707E-01 2.1155086344941E-03 + 57 5.6000000000000E-01 -7.3125633499344E-02 -6.4174722910978E-03 + 58 5.7000000000000E-01 -3.8851349783511E-02 -1.6021621770399E-02 + 59 5.8000000000000E-01 -1.8528348614068E-03 -2.6584030761473E-02 + 60 5.9000000000000E-01 3.7704492361853E-02 -3.7974090368325E-02 + 61 6.0000000000000E-01 7.9630308782664E-02 -5.0044791988226E-02 + 62 6.1000000000000E-01 1.2371120355456E-01 -6.2634264016313E-02 + 63 6.2000000000000E-01 1.6971278175900E-01 -7.5567527626511E-02 + 64 6.3000000000000E-01 2.1738203096579E-01 -8.8658451062811E-02 + 65 6.4000000000000E-01 2.6644992278769E-01 -1.0171187903543E-01 + 66 6.5000000000000E-01 3.1663421830214E-01 -1.1452591126194E-01 + 67 6.6000000000000E-01 3.6764244336473E-01 -1.2689430195984E-01 + 68 6.7000000000000E-01 4.1917499741257E-01 -1.3860895021608E-01 + 69 6.8000000000000E-01 4.7092835738675E-01 -1.4946244965819E-01 + 70 6.9000000000000E-01 5.2259833691915E-01 -1.5925066475370E-01 + 71 7.0000000000000E-01 5.7388335995299E-01 -1.6777530038706E-01 + 72 7.1000000000000E-01 6.2448770751468E-01 -1.7484643111791E-01 + 73 7.2000000000000E-01 6.7412469643592E-01 -1.8028495671897E-01 + 74 7.3000000000000E-01 7.2251974944185E-01 -1.8392495122600E-01 + 75 7.4000000000000E-01 7.6941331716943E-01 -1.8561587380156E-01 + 76 7.5000000000000E-01 8.1456361434796E-01 -1.8522461120910E-01 + 77 7.6000000000000E-01 8.5774913454328E-01 -1.8263732359661E-01 + 78 7.7000000000000E-01 8.9877091051284E-01 -1.7776106757937E-01 + 79 7.8000000000000E-01 9.3745449031090E-01 -1.7052517326207E-01 + 80 7.9000000000000E-01 9.7365160278241E-01 -1.6088235481979E-01 + 81 8.0000000000000E-01 1.0072414899502E+00 -1.4880953752987E-01 + 82 8.1000000000000E-01 1.0381318879833E+00 -1.3430838767091E-01 + 83 8.2000000000000E-01 1.0662596428847E+00 -1.1740553543922E-01 + 84 8.3000000000000E-01 1.0915909516950E+00 -9.8152484928225E-02 + 85 8.4000000000000E-01 1.1141212248228E+00 -7.6625209225166E-02 + 86 8.5000000000000E-01 1.1338745700094E+00 -5.2923432749532E-02 + 87 8.6000000000000E-01 1.1509029033702E+00 -2.7169607037882E-02 + 88 8.7000000000000E-01 1.1652846978415E+00 4.9240978352701E-04 + 89 8.8000000000000E-01 1.1771233841593E+00 2.9898955655427E-02 + 90 8.9000000000000E-01 1.1865454241252E+00 6.0868431394778E-02 + 91 9.0000000000000E-01 1.1936980803236E+00 9.3203410083351E-02 + 92 9.1000000000000E-01 1.1987469105784E+00 1.2669296411172E-01 + 93 9.2000000000000E-01 1.2018730192313E+00 1.6111518189483E-01 + 94 9.3000000000000E-01 1.2032701007194E+00 1.9623984354821E-01 + 95 9.4000000000000E-01 1.2031413139028E+00 2.3183122245750E-01 + 96 9.5000000000000E-01 1.2016960280798E+00 2.6765097772194E-01 + 97 9.6000000000000E-01 1.1991464836076E+00 3.0346110093278E-01 + 98 9.7000000000000E-01 1.1957044114868E+00 3.3902687968433E-01 + 99 9.8000000000000E-01 1.1915776571416E+00 3.7411983962539E-01 + 100 9.9000000000000E-01 1.1869668539259E+00 4.0852062675395E-01 + 101 1.0000000000000E+00 1.1820621915934E+00 4.4202179204497E-01 + 102 1.0100000000000E+00 1.1770403240965E+00 4.7443044137597E-01 + 103 1.0200000000000E+00 1.1720614596156E+00 5.0557071507614E-01 + 104 1.0300000000000E+00 1.1672666736999E+00 5.3528606325410E-01 + 105 1.0400000000000E+00 1.1627754838283E+00 5.6344128533888E-01 + 106 1.0500000000000E+00 1.1586837206161E+00 5.8992430497694E-01 + 107 1.0600000000000E+00 1.1550617273218E+00 6.1464765452994E-01 + 108 1.0700000000000E+00 1.1519529153104E+00 6.3754964687542E-01 + 109 1.0800000000000E+00 1.1493726987224E+00 6.5859521599882E-01 + 110 1.0900000000000E+00 1.1473078268723E+00 6.7777641191021E-01 + 111 1.1000000000000E+00 1.1457161278768E+00 6.9511253970310E-01 + 112 1.1100000000000E+00 1.1445266717827E+00 7.1064993701819E-01 + 113 1.1200000000000E+00 1.1436403560726E+00 7.2446138874244E-01 + 114 1.1300000000000E+00 1.1429309109495E+00 7.3664518240423E-01 + 115 1.1400000000000E+00 1.1422463163121E+00 7.4732381235056E-01 + 116 1.1500000000000E+00 1.1414106168820E+00 7.5664234537420E-01 + 117 1.1600000000000E+00 1.1402261166304E+00 7.6476646491303E-01 + 118 1.1700000000000E+00 1.1384759285133E+00 7.7188021523975E-01 + 119 1.1800000000000E+00 1.1359268506497E+00 7.7818347112162E-01 + 120 1.1900000000000E+00 1.1323325355253E+00 7.8388916221289E-01 + 121 1.2000000000000E+00 1.1274369146150E+00 7.8922028490413E-01 + 122 1.2100000000000E+00 1.1209778370947E+00 7.9440673742095E-01 + 123 1.2200000000000E+00 1.1126908780392E+00 7.9968201663914E-01 + 124 1.2300000000000E+00 1.1023132687962E+00 8.0527981727843E-01 + 125 1.2400000000000E+00 1.0895879000655E+00 8.1143057586462E-01 + 126 1.2500000000000E+00 1.0742673466654E+00 8.1835800305473E-01 + 127 1.2600000000000E+00 1.0561178620466E+00 8.2627564859578E-01 + 128 1.2700000000000E+00 1.0349232903340E+00 8.3538354331968E-01 + 129 1.2800000000000E+00 1.0104888440525E+00 8.4586496215210E-01 + 130 1.2900000000000E+00 9.8264469671770E-01 8.5788335114711E-01 + 131 1.3000000000000E+00 9.5124934115110E-01 8.7157946003532E-01 + 132 1.3100000000000E+00 9.1619266668700E-01 8.8706871972600E-01 + 133 1.3200000000000E+00 8.7739871134190E-01 9.0443890165578E-01 + 134 1.3300000000000E+00 8.3482804852123E-01 9.2374809282378E-01 + 135 1.3400000000000E+00 7.8847977186185E-01 9.4502301686964E-01 + 136 1.3500000000000E+00 7.3839304633482E-01 9.6825772764703E-01 + 137 1.3600000000000E+00 6.8464819868518E-01 9.9341269748984E-01 + 138 1.3700000000000E+00 6.2736732565523E-01 1.0204143177659E+00 + 139 1.3800000000000E+00 5.6671440408884E-01 1.0491548244817E+00 + 140 1.3900000000000E+00 5.0289489295456E-01 1.0794926566356E+00 + 141 1.4000000000000E+00 4.3615482340259E-01 1.1112532498379E+00 + 142 1.4100000000000E+00 3.6677937922619E-01 1.1442302624066E+00 + 143 1.4200000000000E+00 2.9509097631907E-01 1.1781872258599E+00 + 144 1.4300000000000E+00 2.2144685593879E-01 1.2128596064668E+00 + 145 1.4400000000000E+00 1.4623621268450E-01 1.2479572593542E+00 + 146 1.4500000000000E+00 6.9876883965658E-02 1.2831672517157E+00 + 147 1.4600000000000E+00 -7.1883665937190E-03 1.3181570268917E+00 + 148 1.4700000000000E+00 -8.4495934109491E-02 1.3525778766616E+00 + 149 1.4800000000000E+00 -1.6156578314722E-01 1.3860686849806E+00 + 150 1.4900000000000E+00 -2.3790613716809E-01 1.4182599026983E+00 + 151 1.5000000000000E+00 -3.1301839579664E-01 1.4487777095409E+00 + 152 1.5100000000000E+00 -3.8640222568218E-01 1.4772483168947E+00 + 153 1.5200000000000E+00 -4.5756076802719E-01 1.5033023626933E+00 + 154 1.5300000000000E+00 -5.2600590381452E-01 1.5265793480492E+00 + 155 1.5400000000000E+00 -5.9126351641844E-01 1.5467320641935E+00 + 156 1.5500000000000E+00 -6.5287869063882E-01 1.5634309578062E+00 + 157 1.5600000000000E+00 -7.1042078727687E-01 1.5763683829572E+00 + 158 1.5700000000000E+00 -7.6348833317442E-01 1.5852626886273E+00 + 159 1.5800000000000E+00 -8.1171366816437E-01 1.5898620921410E+00 + 160 1.5900000000000E+00 -8.5476729261153E-01 1.5899482907999E+00 + 161 1.6000000000000E+00 -8.9236186214186E-01 1.5853397665502E+00 + 162 1.6100000000000E+00 -9.2425577973096E-01 1.5758947416050E+00 + 163 1.6200000000000E+00 -9.5025633951191E-01 1.5615137465584E+00 + 164 1.6300000000000E+00 -9.7022238142921E-01 1.5421417666258E+00 + 165 1.6400000000000E+00 -9.8406642112848E-01 1.5177699361599E+00 + 166 1.6500000000000E+00 -9.9175622522692E-01 1.4884367565244E+00 + 167 1.6600000000000E+00 -9.9331580822361E-01 1.4542288176325E+00 + 168 1.6700000000000E+00 -9.8882583376341E-01 1.4152810089759E+00 + 169 1.6800000000000E+00 -9.7842340966356E-01 1.3717762116816E+00 + 170 1.6900000000000E+00 -9.6230127297789E-01 1.3239444689856E+00 + 171 1.7000000000000E+00 -9.4070636832662E-01 1.2720616384397E+00 + 172 1.7100000000000E+00 -9.1393782967989E-01 1.2164475350868E+00 + 173 1.7200000000000E+00 -8.8234438266779E-01 1.1574635807000E+00 + 174 1.7300000000000E+00 -8.4632119121563E-01 1.0955099798940E+00 + 175 1.7400000000000E+00 -8.0630617879186E-01 1.0310224494310E+00 + 176 1.7500000000000E+00 -7.6277586073492E-01 9.6446853228353E-01 + 177 1.7600000000000E+00 -7.1624072989748E-01 8.9634353291696E-01 + 178 1.7700000000000E+00 -6.6724024318180E-01 8.2716611476997E-01 + 179 1.7800000000000E+00 -6.1633746133891E-01 7.5747360497771E-01 + 180 1.7900000000000E+00 -5.6411339861788E-01 6.8781705494319E-01 + 181 1.8000000000000E+00 -5.1116114245251E-01 6.1875610847059E-01 + 182 1.8100000000000E+00 -4.5807980624056E-01 5.5085373138829E-01 + 183 1.8200000000000E+00 -4.0546837678240E-01 4.8467085128566E-01 + 184 1.8300000000000E+00 -3.5391955582456E-01 4.2076102485343E-01 + 185 1.8400000000000E+00 -3.0401353002782E-01 3.5966487612878E-01 + 186 1.8500000000000E+00 -2.5631187752900E-01 3.0190461594386E-01 + 187 1.8600000000000E+00 -2.1135381630777E-01 2.4798167459996E-01 + 188 1.8700000000000E+00 -1.6965049781578E-01 1.9837131518899E-01 + 189 1.8800000000000E+00 -1.3167245017664E-01 1.5350792134018E-01 + 190 1.8900000000000E+00 -9.7849074849526E-02 1.1378786022816E-01 + 191 1.9000000000000E+00 -6.8564234590286E-02 7.9565667633433E-02 + 192 1.9100000000000E+00 -4.4152243907078E-02 5.1150583225683E-02 + 193 1.9200000000000E+00 -2.4902826628267E-02 2.8813302764518E-02 + 194 1.9300000000000E+00 -1.0976118325706E-02 1.2688635723805E-02 + 195 1.9400000000000E+00 -2.7485814407191E-03 3.1758001975503E-03 + 196 1.9500000000000E+00 2.6288052426677E-05 -3.0443901718058E-05 + 197 1.9600000000000E+00 4.8351689568342E-05 -5.5848044296363E-05 + 198 1.9700 -0. 0. + 199 1.9800 0. -0. + 200 1.9900 0. -0. + 201 2.0000 0. 0. + 202 2.0100 0. 0. + 203 2.0200 0. 0. + 204 2.0300 0. 0. + 205 2.0400 0. 0. + 206 2.0500 0. 0. + 207 2.0600 0. 0. + 208 2.0700 0. 0. + 209 2.0800 0. 0. + 210 2.0900 0. 0. + 211 2.1000 0. 0. + 212 2.1100 0. 0. + 213 2.1200 0. 0. + 214 2.1300 0. 0. + 215 2.1400 0. 0. + 216 2.1500 0. 0. + 217 2.1600 0. 0. + 218 2.1700 0. 0. + 219 2.1800 0. 0. + 220 2.1900 0. 0. + 221 2.2000 0. 0. + 222 2.2100 0. 0. + 223 2.2200 0. 0. + 224 2.2300 0. 0. + 225 2.2400 0. 0. + 226 2.2500 0. 0. + 227 2.2600 0. 0. + 228 2.2700 0. 0. + 229 2.2800 0. 0. + 230 2.2900 0. 0. + 231 2.3000 0. 0. + 232 2.3100 0. 0. + 233 2.3200 0. 0. + 234 2.3300 0. 0. + 235 2.3400 0. 0. + 236 2.3500 0. 0. + 237 2.3600 0. 0. + 238 2.3700 0. 0. + 239 2.3800 0. 0. + 240 2.3900 0. 0. + 241 2.4000 0. 0. + 242 2.4100 0. 0. + 243 2.4200 0. 0. + 244 2.4300 0. 0. + 245 2.4400 0. 0. + 246 2.4500 0. 0. + 247 2.4600 0. 0. + 248 2.4700 0. 0. + 249 2.4800 0. 0. + 250 2.4900 0. 0. + 251 2.5000 0. 0. + 252 2.5100 0. 0. + 253 2.5200 0. 0. + 254 2.5300 0. 0. + 255 2.5400 0. 0. + 256 2.5500 0. 0. + 257 2.5600 0. 0. + 258 2.5700 0. 0. + 259 2.5800 0. 0. + 260 2.5900 0. 0. + 261 2.6000 0. 0. + 262 2.6100 0. 0. + 263 2.6200 0. 0. + 264 2.6300 0. 0. + 265 2.6400 0. 0. + 266 2.6500 0. 0. + 267 2.6600 0. 0. + 268 2.6700 0. 0. + 269 2.6800 0. 0. + 270 2.6900 0. 0. + 271 2.7000 0. 0. + 272 2.7100 0. 0. + 273 2.7200 0. 0. + 274 2.7300 0. 0. + 275 2.7400 0. 0. + 276 2.7500 0. 0. + 277 2.7600 0. 0. + 278 2.7700 0. 0. + 279 2.7800 0. 0. + 280 2.7900 0. 0. + 281 2.8000 0. 0. + 282 2.8100 0. 0. + 283 2.8200 0. 0. + 284 2.8300 0. 0. + 285 2.8400 0. 0. + 286 2.8500 0. 0. + 287 2.8600 0. 0. + 288 2.8700 0. 0. + 289 2.8800 0. 0. + 290 2.8900 0. 0. + 291 2.9000 0. 0. + 292 2.9100 0. 0. + 293 2.9200 0. 0. + 294 2.9300 0. 0. + 295 2.9400 0. 0. + 296 2.9500 0. 0. + 297 2.9600 0. 0. + 298 2.9700 0. 0. + 299 2.9800 0. 0. + 300 2.9900 0. 0. + 301 3.0000 0. 0. + 302 3.0100 0. 0. + 303 3.0200 0. 0. + 304 3.0300 0. 0. + 305 3.0400 0. 0. + 306 3.0500 0. 0. + 307 3.0600 0. 0. + 308 3.0700 0. 0. + 309 3.0800 0. 0. + 310 3.0900 0. 0. + 311 3.1000 0. 0. + 312 3.1100 0. 0. + 313 3.1200 0. 0. + 314 3.1300 0. 0. + 315 3.1400 0. 0. + 316 3.1500 0. 0. + 317 3.1600 0. 0. + 318 3.1700 0. 0. + 319 3.1800 0. 0. + 320 3.1900 0. 0. + 321 3.2000 0. 0. + 322 3.2100 0. 0. + 323 3.2200 0. 0. + 324 3.2300 0. 0. + 325 3.2400 0. 0. + 326 3.2500 0. 0. + 327 3.2600 0. 0. + 328 3.2700 0. 0. + 329 3.2800 0. 0. + 330 3.2900 0. 0. + 331 3.3000 0. 0. + 332 3.3100 0. 0. + 333 3.3200 0. 0. + 334 3.3300 0. 0. + 335 3.3400 0. 0. + 336 3.3500 0. 0. + 337 3.3600 0. 0. + 338 3.3700 0. 0. + 339 3.3800 0. 0. + 340 3.3900 0. 0. + 341 3.4000 0. 0. + 342 3.4100 0. 0. + 343 3.4200 0. 0. + 344 3.4300 0. 0. + 345 3.4400 0. 0. + 346 3.4500 0. 0. + 347 3.4600 0. 0. + 348 3.4700 0. 0. + 349 3.4800 0. 0. + 350 3.4900 0. 0. + 351 3.5000 0. 0. + 352 3.5100 0. 0. + 353 3.5200 0. 0. + 354 3.5300 0. 0. + 355 3.5400 0. 0. + 356 3.5500 0. 0. + 357 3.5600 0. 0. + 358 3.5700 0. 0. + 359 3.5800 0. 0. + 360 3.5900 0. 0. + 361 3.6000 0. 0. + 362 3.6100 0. 0. + 363 3.6200 0. 0. + 364 3.6300 0. 0. + 365 3.6400 0. 0. + 366 3.6500 0. 0. + 367 3.6600 0. 0. + 368 3.6700 0. 0. + 369 3.6800 0. 0. + 370 3.6900 0. 0. + 371 3.7000 0. 0. + 372 3.7100 0. 0. + 373 3.7200 0. 0. + 374 3.7300 0. 0. + 375 3.7400 0. 0. + 376 3.7500 0. 0. + 377 3.7600 0. 0. + 378 3.7700 0. 0. + 379 3.7800 0. 0. + 380 3.7900 0. 0. + 381 3.8000 0. 0. + 382 3.8100 0. 0. + 383 3.8200 0. 0. + 384 3.8300 0. 0. + 385 3.8400 0. 0. + 386 3.8500 0. 0. + 387 3.8600 0. 0. + 388 3.8700 0. 0. + 389 3.8800 0. 0. + 390 3.8900 0. 0. + 391 3.9000 0. 0. + 392 3.9100 0. 0. + 393 3.9200 0. 0. + 394 3.9300 0. 0. + 395 3.9400 0. 0. + 396 3.9500 0. 0. + 397 3.9600 0. 0. + 398 3.9700 0. 0. + 399 3.9800 0. 0. + 400 3.9900 0. 0. + 401 4.0000 0. 0. + 402 4.0100 0. 0. + 403 4.0200 0. 0. + 404 4.0300 0. 0. + 405 4.0400 0. 0. + 406 4.0500 0. 0. + 407 4.0600 0. 0. + 408 4.0700 0. 0. + 409 4.0800 0. 0. + 410 4.0900 0. 0. + 411 4.1000 0. 0. + 412 4.1100 0. 0. + 413 4.1200 0. 0. + 414 4.1300 0. 0. + 415 4.1400 0. 0. + 416 4.1500 0. 0. + 417 4.1600 0. 0. + 418 4.1700 0. 0. + 419 4.1800 0. 0. + 420 4.1900 0. 0. + 421 4.2000 0. 0. + 422 4.2100 0. 0. + 423 4.2200 0. 0. + 424 4.2300 0. 0. + 425 4.2400 0. 0. + 426 4.2500 0. 0. + 427 4.2600 0. 0. + 428 4.2700 0. 0. + 429 4.2800 0. 0. + 430 4.2900 0. 0. + 431 4.3000 0. 0. + 432 4.3100 0. 0. + 433 4.3200 0. 0. + 434 4.3300 0. 0. + 435 4.3400 0. 0. + 436 4.3500 0. 0. + 437 4.3600 0. 0. + 438 4.3700 0. 0. + 439 4.3800 0. 0. + 440 4.3900 0. 0. + 441 4.4000 0. 0. + 442 4.4100 0. 0. + 443 4.4200 0. 0. + 444 4.4300 0. 0. + 445 4.4400 0. 0. + 446 4.4500 0. 0. + 447 4.4600 0. 0. + 448 4.4700 0. 0. + 449 4.4800 0. 0. + 450 4.4900 0. 0. + 451 4.5000 0. 0. + 452 4.5100 0. 0. + 453 4.5200 0. 0. + 454 4.5300 0. 0. + 455 4.5400 0. 0. + 456 4.5500 0. 0. + 457 4.5600 0. 0. + 458 4.5700 0. 0. + 459 4.5800 0. 0. + 460 4.5900 0. 0. + 461 4.6000 0. 0. + 462 4.6100 0. 0. + 463 4.6200 0. 0. + 464 4.6300 0. 0. + 465 4.6400 0. 0. + 466 4.6500 0. 0. + 467 4.6600 0. 0. + 468 4.6700 0. 0. + 469 4.6800 0. 0. + 470 4.6900 0. 0. + 471 4.7000 0. 0. + 472 4.7100 0. 0. + 473 4.7200 0. 0. + 474 4.7300 0. 0. + 475 4.7400 0. 0. + 476 4.7500 0. 0. + 477 4.7600 0. 0. + 478 4.7700 0. 0. + 479 4.7800 0. 0. + 480 4.7900 0. 0. + 481 4.8000 0. 0. + 482 4.8100 0. 0. + 483 4.8200 0. 0. + 484 4.8300 0. 0. + 485 4.8400 0. 0. + 486 4.8500 0. 0. + 487 4.8600 0. 0. + 488 4.8700 0. 0. + 489 4.8800 0. 0. + 490 4.8900 0. 0. + 491 4.9000 0. 0. + 492 4.9100 0. 0. + 493 4.9200 0. 0. + 494 4.9300 0. 0. + 495 4.9400 0. 0. + 496 4.9500 0. 0. + 497 4.9600 0. 0. + 498 4.9700 0. 0. + 499 4.9800 0. 0. + 500 4.9900 0. 0. + 501 5.0000 0. 0. + 502 5.0100 0. 0. + 503 5.0200 0. 0. + 504 5.0300 0. 0. + 505 5.0400 0. 0. + 506 5.0500 0. 0. + 507 5.0600 0. 0. + 508 5.0700 0. 0. + 509 5.0800 0. 0. + 510 5.0900 0. 0. + 511 5.1000 0. 0. + 512 5.1100 0. 0. + 513 5.1200 0. 0. + 514 5.1300 0. 0. + 515 5.1400 0. 0. + 516 5.1500 0. 0. + 517 5.1600 0. 0. + 518 5.1700 0. 0. + 519 5.1800 0. 0. + 520 5.1900 0. 0. + 521 5.2000 0. 0. + 522 5.2100 0. 0. + 523 5.2200 0. 0. + 524 5.2300 0. 0. + 525 5.2400 0. 0. + 526 5.2500 0. 0. + 527 5.2600 0. 0. + 528 5.2700 0. 0. + 529 5.2800 0. 0. + 530 5.2900 0. 0. + 531 5.3000 0. 0. + 532 5.3100 0. 0. + 533 5.3200 0. 0. + 534 5.3300 0. 0. + 535 5.3400 0. 0. + 536 5.3500 0. 0. + 537 5.3600 0. 0. + 538 5.3700 0. 0. + 539 5.3800 0. 0. + 540 5.3900 0. 0. + 541 5.4000 0. 0. + 542 5.4100 0. 0. + 543 5.4200 0. 0. + 544 5.4300 0. 0. + 545 5.4400 0. 0. + 546 5.4500 0. 0. + 547 5.4600 0. 0. + 548 5.4700 0. 0. + 549 5.4800 0. 0. + 550 5.4900 0. 0. + 551 5.5000 0. 0. + 552 5.5100 0. 0. + 553 5.5200 0. 0. + 554 5.5300 0. 0. + 555 5.5400 0. 0. + 556 5.5500 0. 0. + 557 5.5600 0. 0. + 558 5.5700 0. 0. + 559 5.5800 0. 0. + 560 5.5900 0. 0. + 561 5.6000 0. 0. + 562 5.6100 0. 0. + 563 5.6200 0. 0. + 564 5.6300 0. 0. + 565 5.6400 0. 0. + 566 5.6500 0. 0. + 567 5.6600 0. 0. + 568 5.6700 0. 0. + 569 5.6800 0. 0. + 570 5.6900 0. 0. + 571 5.7000 0. 0. + 572 5.7100 0. 0. + 573 5.7200 0. 0. + 574 5.7300 0. 0. + 575 5.7400 0. 0. + 576 5.7500 0. 0. + 577 5.7600 0. 0. + 578 5.7700 0. 0. + 579 5.7800 0. 0. + 580 5.7900 0. 0. + 581 5.8000 0. 0. + 582 5.8100 0. 0. + 583 5.8200 0. 0. + 584 5.8300 0. 0. + 585 5.8400 0. 0. + 586 5.8500 0. 0. + 587 5.8600 0. 0. + 588 5.8700 0. 0. + 589 5.8800 0. 0. + 590 5.8900 0. 0. + 591 5.9000 0. 0. + 592 5.9100 0. 0. + 593 5.9200 0. 0. + 594 5.9300 0. 0. + 595 5.9400 0. 0. + 596 5.9500 0. 0. + 597 5.9600 0. 0. + 598 5.9700 0. 0. + 599 5.9800 0. 0. + 600 5.9900 0. 0. + 2 -2.9159785658699E+00 -4.7574726963570E-01 + 1 0.0000000000000E+00 -4.4872391479628E-10 9.6014946839550E-10 + 2 1.0000000000000E-02 1.0682717887143E-05 -2.2508883245372E-06 + 3 2.0000000000000E-02 8.5470324349640E-05 -1.8106420365262E-05 + 4 3.0000000000000E-02 2.8850934902043E-04 -6.1664894798847E-05 + 5 4.0000000000000E-02 6.8402372543789E-04 -1.4799837788900E-04 + 6 5.0000000000000E-02 1.3363389144656E-03 -2.9360598172708E-04 + 7 6.0000000000000E-02 2.3098888590982E-03 -5.1682751244006E-04 + 8 7.0000000000000E-02 3.6692005846669E-03 -8.3820542699521E-04 + 9 8.0000000000000E-02 5.4788517071846E-03 -1.2807839973802E-03 + 10 9.0000000000000E-02 7.8033966592136E-03 -1.8703357506983E-03 + 11 1.0000000000000E-01 1.0707258078248E-02 -2.6355066141221E-03 + 12 1.1000000000000E-01 1.4254580516384E-02 -3.6078727215827E-03 + 13 1.2000000000000E-01 1.8509044410200E-02 -4.8219035095550E-03 + 14 1.3000000000000E-01 2.3533639083049E-02 -6.3148275139877E-03 + 15 1.4000000000000E-01 2.9390394424398E-02 -8.1263991497761E-03 + 16 1.5000000000000E-01 3.6140071787705E-02 -1.0298566676615E-02 + 17 1.6000000000000E-01 4.3841815554186E-02 -1.2875043498086E-02 + 18 1.7000000000000E-01 5.2552767709534E-02 -1.5900786871904E-02 + 19 1.8000000000000E-01 6.2327648658168E-02 -1.9421389994648E-02 + 20 1.9000000000000E-01 7.3218308340415E-02 -2.3482395232850E-02 + 21 2.0000000000000E-01 8.5273252506636E-02 -2.8128537971474E-02 + 22 2.1000000000000E-01 9.8537149725299E-02 -3.3402932111847E-02 + 23 2.2000000000000E-01 1.1305032534601E-01 -3.9346209645917E-02 + 24 2.3000000000000E-01 1.2884824919162E-01 -4.5995627937066E-02 + 25 2.4000000000000E-01 1.4596102420559E-01 -5.3384159327851E-02 + 26 2.5000000000000E-01 1.6441288362207E-01 -6.1539578452525E-02 + 27 2.6000000000000E-01 1.8422170445049E-01 -7.0483563142115E-02 + 28 2.7000000000000E-01 2.0539854516705E-01 -8.0230825060527E-02 + 29 2.8000000000000E-01 2.2794721547990E-01 -9.0788286194397E-02 + 30 2.9000000000000E-01 2.5186388588100E-01 -1.0215431703419E-01 + 31 3.0000000000000E-01 2.7713674441562E-01 -1.1431805173012E-01 + 32 3.1000000000000E-01 3.0374570769383E-01 -1.2725879469015E-01 + 33 3.2000000000000E-01 3.3166219264028E-01 -1.4094553201726E-01 + 34 3.3000000000000E-01 3.6084895483655E-01 -1.5533655987490E-01 + 35 3.4000000000000E-01 3.9125999856193E-01 -1.7037924033839E-01 + 36 3.5000000000000E-01 4.2284056279454E-01 -1.8600989356100E-01 + 37 3.6000000000000E-01 4.5552718650548E-01 -2.0215383317774E-01 + 38 3.7000000000000E-01 4.8924785557946E-01 -2.1872554981862E-01 + 39 3.8000000000000E-01 5.2392223263775E-01 -2.3562904543471E-01 + 40 3.9000000000000E-01 5.5946196994130E-01 -2.5275831888871E-01 + 41 4.0000000000000E-01 5.9577110442784E-01 -2.6999800096087E-01 + 42 4.1000000000000E-01 6.3274653280433E-01 -2.8722413460625E-01 + 43 4.2000000000000E-01 6.7027856349201E-01 -3.0430509400699E-01 + 44 4.3000000000000E-01 7.0825154112311E-01 -3.2110263373006E-01 + 45 4.4000000000000E-01 7.4654453823189E-01 -3.3747305716063E-01 + 46 4.5000000000000E-01 7.8503210778600E-01 -3.5326849137111E-01 + 47 4.6000000000000E-01 8.2358508928167E-01 -3.6833825373666E-01 + 48 4.7000000000000E-01 8.6207146029299E-01 -3.8253029395112E-01 + 49 4.8000000000000E-01 9.0035722463604E-01 -3.9569269366181E-01 + 50 4.9000000000000E-01 9.3830732769326E-01 -4.0767520475107E-01 + 51 5.0000000000000E-01 9.7578658895445E-01 -4.1833080636958E-01 + 52 5.1000000000000E-01 1.0126606414760E+00 -4.2751726018844E-01 + 53 5.2000000000000E-01 1.0487968677457E+00 -4.3509864299751E-01 + 54 5.3000000000000E-01 1.0840653213739E+00 -4.4094683574517E-01 + 55 5.4000000000000E-01 1.1183396241103E+00 -4.4494294839501E-01 + 56 5.5000000000000E-01 1.1514978279193E+00 -4.4697866056623E-01 + 57 5.6000000000000E-01 1.1834232322180E+00 -4.4695745882341E-01 + 58 5.7000000000000E-01 1.2140051469073E+00 -4.4479575267651E-01 + 59 5.8000000000000E-01 1.2431395924779E+00 -4.4042385283029E-01 + 60 5.9000000000000E-01 1.2707299292624E+00 -4.3378679696454E-01 + 61 6.0000000000000E-01 1.2966874088059E+00 -4.2484501030924E-01 + 62 6.1000000000000E-01 1.3209316413387E+00 -4.1357479047603E-01 + 63 6.2000000000000E-01 1.3433909744367E+00 -3.9996860838767E-01 + 64 6.3000000000000E-01 1.3640027791340E+00 -3.8403521967792E-01 + 65 6.4000000000000E-01 1.3827136409918E+00 -3.6579958357827E-01 + 66 6.5000000000000E-01 1.3994794549105E+00 -3.4530258902843E-01 + 67 6.6000000000000E-01 1.4142654237775E+00 -3.2260059050257E-01 + 68 6.7000000000000E-01 1.4270459623555E+00 -2.9776475879429E-01 + 69 6.8000000000000E-01 1.4378045091142E+00 -2.7088025470740E-01 + 70 6.9000000000000E-01 1.4465332499719E+00 -2.4204523621684E-01 + 71 7.0000000000000E-01 1.4532327591292E+00 -2.1136971215420E-01 + 72 7.1000000000000E-01 1.4579115633157E+00 -1.7897425779603E-01 + 73 7.2000000000000E-01 1.4605856368297E+00 -1.4498860985540E-01 + 74 7.3000000000000E-01 1.4612778357006E+00 -1.0955016026275E-01 + 75 7.4000000000000E-01 1.4600172801377E+00 -7.2802369740434E-02 + 76 7.5000000000000E-01 1.4568386951303E+00 -3.4893123500723E-02 + 77 7.6000000000000E-01 1.4517817196239E+00 4.0269475958820E-03 + 78 7.7000000000000E-01 1.4448901951030E+00 4.3806156412207E-02 + 79 7.8000000000000E-01 1.4362114446591E+00 8.4293435103456E-02 + 80 7.9000000000000E-01 1.4257955537057E+00 1.2533997258568E-01 + 81 8.0000000000000E-01 1.4136946634194E+00 1.6680079000165E-01 + 82 8.1000000000000E-01 1.3999622877373E+00 2.0853623103770E-01 + 83 8.2000000000000E-01 1.3846526643242E+00 2.5041334505203E-01 + 84 8.3000000000000E-01 1.3678201493568E+00 2.9230714242255E-01 + 85 8.4000000000000E-01 1.3495186652421E+00 3.3410170329079E-01 + 86 8.5000000000000E-01 1.3298012095236E+00 3.7569112294668E-01 + 87 8.6000000000000E-01 1.3087194322345E+00 4.1698027943857E-01 + 88 8.7000000000000E-01 1.2863232878409E+00 4.5788541157325E-01 + 89 8.8000000000000E-01 1.2626607667077E+00 4.9833449825484E-01 + 90 8.9000000000000E-01 1.2377777097230E+00 5.3826743306201E-01 + 91 9.0000000000000E-01 1.2117177083555E+00 5.7763599103665E-01 + 92 9.1000000000000E-01 1.1845220910133E+00 6.1640358781063E-01 + 93 9.2000000000000E-01 1.1562299951464E+00 6.5454483438503E-01 + 94 9.3000000000000E-01 1.1268785230980E+00 6.9204489405024E-01 + 95 9.4000000000000E-01 1.0965029783009E+00 7.2889865104981E-01 + 96 9.5000000000000E-01 1.0651371770388E+00 7.6510970359853E-01 + 97 9.6000000000000E-01 1.0328138296826E+00 8.0068919671998E-01 + 98 9.7000000000000E-01 9.9956498407940E-01 8.3565451302663E-01 + 99 9.8000000000000E-01 9.6542252264209E-01 8.7002784198660E-01 + 100 9.9000000000000E-01 9.3041870367797E-01 9.0383465036315E-01 + 101 1.0000000000000E+00 8.9458673661607E-01 9.3710207834566E-01 + 102 1.0100000000000E+00 8.5796138006887E-01 9.6985728737814E-01 + 103 1.0200000000000E+00 8.2057955109895E-01 1.0021257868126E+00 + 104 1.0300000000000E+00 7.8248093366990E-01 1.0339297672435E+00 + 105 1.0400000000000E+00 7.4370857405021E-01 1.0652864687040E+00 + 106 1.0500000000000E+00 7.0430945091315E-01 1.0962066118140E+00 + 107 1.0600000000000E+00 6.6433500803951E-01 1.1266929194578E+00 + 108 1.0700000000000E+00 6.2384163788042E-01 1.1567387556417E+00 + 109 1.0800000000000E+00 5.8289110477564E-01 1.1863269068435E+00 + 110 1.0900000000000E+00 5.4155089733791E-01 1.2154285294316E+00 + 111 1.1000000000000E+00 4.9989450040305E-01 1.2440022846239E+00 + 112 1.1100000000000E+00 4.5800157799388E-01 1.2719936799956E+00 + 113 1.1200000000000E+00 4.1595805994147E-01 1.2993346337718E+00 + 114 1.1300000000000E+00 3.7385612613639E-01 1.3259432750744E+00 + 115 1.1400000000000E+00 3.3179408382199E-01 1.3517239899972E+00 + 116 1.1500000000000E+00 2.8987613488055E-01 1.3765677198767E+00 + 117 1.1600000000000E+00 2.4821203166977E-01 1.4003525144795E+00 + 118 1.1700000000000E+00 2.0691662162923E-01 1.4229443390750E+00 + 119 1.1800000000000E+00 1.6610928256344E-01 1.4441981305652E+00 + 120 1.1900000000000E+00 1.2591325219751E-01 1.4639590940552E+00 + 121 1.2000000000000E+00 8.6454857275386E-02 1.4820642275106E+00 + 122 1.2100000000000E+00 4.7862649088425E-02 1.4983440585495E+00 + 123 1.2200000000000E+00 1.0266453884876E-02 1.5126245739496E+00 + 124 1.2300000000000E+00 -2.6203651934293E-02 1.5247293192453E+00 + 125 1.2400000000000E+00 -6.1418430576078E-02 1.5344816428186E+00 + 126 1.2500000000000E+00 -9.5250623104683E-02 1.5417070562483E+00 + 127 1.2600000000000E+00 -1.2757612765828E-01 1.5462356803988E+00 + 128 1.2700000000000E+00 -1.5827520122349E-01 1.5479047448284E+00 + 129 1.2800000000000E+00 -1.8723366986382E-01 1.5465611066322E+00 + 130 1.2900000000000E+00 -2.1434413180044E-01 1.5420637538190E+00 + 131 1.3000000000000E+00 -2.3950713745398E-01 1.5342862577718E+00 + 132 1.3100000000000E+00 -2.6263233048618E-01 1.5231191392883E+00 + 133 1.3200000000000E+00 -2.8363953402645E-01 1.5084721131265E+00 + 134 1.3300000000000E+00 -3.0245976663900E-01 1.4902761769153E+00 + 135 1.3400000000000E+00 -3.1903617317472E-01 1.4684855117032E+00 + 136 1.3500000000000E+00 -3.3332485645399E-01 1.4430791633149E+00 + 137 1.3600000000000E+00 -3.4529559673153E-01 1.4140624760212E+00 + 138 1.3700000000000E+00 -3.5493244710069E-01 1.3814682528177E+00 + 139 1.3800000000000E+00 -3.6223419437208E-01 1.3453576197661E+00 + 140 1.3900000000000E+00 -3.6721467651105E-01 1.3058205753930E+00 + 141 1.4000000000000E+00 -3.6990294939913E-01 1.2629762099593E+00 + 142 1.4100000000000E+00 -3.7034329750797E-01 1.2169725835484E+00 + 143 1.4200000000000E+00 -3.6859508497753E-01 1.1679862562191E+00 + 144 1.4300000000000E+00 -3.6473244557915E-01 1.1162214679468E+00 + 145 1.4400000000000E+00 -3.5884381208238E-01 1.0619089706573E+00 + 146 1.4500000000000E+00 -3.5103128758999E-01 1.0053045192359E+00 + 147 1.4600000000000E+00 -3.4140986347007E-01 9.4668703300792E-01 + 148 1.4700000000000E+00 -3.3010649051906E-01 8.8635644365220E-01 + 149 1.4800000000000E+00 -3.1725901194828E-01 8.2463124985668E-01 + 150 1.4900000000000E+00 -3.0301496865087E-01 7.6184580315361E-01 + 151 1.5000000000000E+00 -2.8753028895810E-01 6.9834735323248E-01 + 152 1.5100000000000E+00 -2.7096787670350E-01 6.3449288456187E-01 + 153 1.5200000000000E+00 -2.5349611286260E-01 5.7064577931313E-01 + 154 1.5300000000000E+00 -2.3528728730319E-01 5.0717234432409E-01 + 155 1.5400000000000E+00 -2.1651597824153E-01 4.4443824211219E-01 + 156 1.5500000000000E+00 -1.9735739784541E-01 3.8280486773054E-01 + 157 1.5600000000000E+00 -1.7798572303807E-01 3.2262571451371E-01 + 158 1.5700000000000E+00 -1.5857243092754E-01 2.6424277246619E-01 + 159 1.5800000000000E+00 -1.3928465840809E-01 2.0798300318960E-01 + 160 1.5900000000000E+00 -1.2028360534946E-01 1.5415493481730E-01 + 161 1.6000000000000E+00 -1.0172300040562E-01 1.0304541942773E-01 + 162 1.6100000000000E+00 -8.3747647840742E-02 5.4916593849292E-02 + 163 1.6200000000000E+00 -6.6492072892564E-02 1.0003082663661E-02 + 164 1.6300000000000E+00 -5.0079282080133E-02 -3.1490520417598E-02 + 165 1.6400000000000E+00 -3.4619653534504E-02 -6.9391859741300E-02 + 166 1.6500000000000E+00 -2.0209970888541E-02 -1.0356268399419E-01 + 167 1.6600000000000E+00 -6.9326125422759E-03 -1.3390034608900E-01 + 168 1.6700000000000E+00 5.1450937684539E-03 -1.6033891552351E-01 + 169 1.6800000000000E+00 1.5971343200500E-02 -1.8284988674460E-01 + 170 1.6900000000000E+00 2.5510147072134E-02 -2.0144247196360E-01 + 171 1.7000000000000E+00 3.3741443644969E-02 -2.1616347197014E-01 + 172 1.7100000000000E+00 4.0661025180037E-02 -2.2709672371639E-01 + 173 1.7200000000000E+00 4.6280282345407E-02 -2.3436212872176E-01 + 174 1.7300000000000E+00 5.0625769366793E-02 -2.3811427161246E-01 + 175 1.7400000000000E+00 5.3738595594019E-02 -2.3854064329135E-01 + 176 1.7500000000000E+00 5.5673651377155E-02 -2.3585948826906E-01 + 177 1.7600000000000E+00 5.6498678268280E-02 -2.3031730049017E-01 + 178 1.7700000000000E+00 5.6293195574249E-02 -2.2218599652882E-01 + 179 1.7800000000000E+00 5.5147297143536E-02 -2.1175979921637E-01 + 180 1.7900000000000E+00 5.3160333953361E-02 -1.9935186855067E-01 + 181 1.8000000000000E+00 5.0439499600931E-02 -1.8529072027811E-01 + 182 1.8100000000000E+00 4.7098336948350E-02 -1.6991647482505E-01 + 183 1.8200000000000E+00 4.3255186881937E-02 -1.5357697754005E-01 + 184 1.8300000000000E+00 3.9031574875922E-02 -1.3662384938844E-01 + 185 1.8400000000000E+00 3.4550617260957E-02 -1.1940828713632E-01 + 186 1.8500000000000E+00 2.9935070408265E-02 -1.0227613402298E-01 + 187 1.8600000000000E+00 2.5303637614343E-02 -8.5561920316439E-02 + 188 1.8700000000000E+00 2.0770306591763E-02 -6.9586075877414E-02 + 189 1.8800000000000E+00 1.6449762334267E-02 -5.4656545024692E-02 + 190 1.8900000000000E+00 1.2449531002761E-02 -4.1059344616364E-02 + 191 1.9000000000000E+00 8.8686933437633E-03 -2.9055478478775E-02 + 192 1.9100000000000E+00 5.7967295264727E-03 -1.8878152158149E-02 + 193 1.9200000000000E+00 3.3137135277579E-03 -1.0734117043229E-02 + 194 1.9300000000000E+00 1.4781230253499E-03 -4.7654269484593E-03 + 195 1.9400000000000E+00 3.7424531802422E-04 -1.2013010593677E-03 + 196 1.9500000000000E+00 -3.6454342297712E-06 1.1643231976233E-05 + 197 1.9600000000000E+00 -6.6837132764144E-06 2.1330713101699E-05 + 198 1.9700 0. -0. + 199 1.9800 -0. 0. + 200 1.9900 -0. 0. + 201 2.0000 0. 0. + 202 2.0100 0. 0. + 203 2.0200 0. 0. + 204 2.0300 0. 0. + 205 2.0400 0. 0. + 206 2.0500 0. 0. + 207 2.0600 0. 0. + 208 2.0700 0. 0. + 209 2.0800 0. 0. + 210 2.0900 0. 0. + 211 2.1000 0. 0. + 212 2.1100 0. 0. + 213 2.1200 0. 0. + 214 2.1300 0. 0. + 215 2.1400 0. 0. + 216 2.1500 0. 0. + 217 2.1600 0. 0. + 218 2.1700 0. 0. + 219 2.1800 0. 0. + 220 2.1900 0. 0. + 221 2.2000 0. 0. + 222 2.2100 0. 0. + 223 2.2200 0. 0. + 224 2.2300 0. 0. + 225 2.2400 0. 0. + 226 2.2500 0. 0. + 227 2.2600 0. 0. + 228 2.2700 0. 0. + 229 2.2800 0. 0. + 230 2.2900 0. 0. + 231 2.3000 0. 0. + 232 2.3100 0. 0. + 233 2.3200 0. 0. + 234 2.3300 0. 0. + 235 2.3400 0. 0. + 236 2.3500 0. 0. + 237 2.3600 0. 0. + 238 2.3700 0. 0. + 239 2.3800 0. 0. + 240 2.3900 0. 0. + 241 2.4000 0. 0. + 242 2.4100 0. 0. + 243 2.4200 0. 0. + 244 2.4300 0. 0. + 245 2.4400 0. 0. + 246 2.4500 0. 0. + 247 2.4600 0. 0. + 248 2.4700 0. 0. + 249 2.4800 0. 0. + 250 2.4900 0. 0. + 251 2.5000 0. 0. + 252 2.5100 0. 0. + 253 2.5200 0. 0. + 254 2.5300 0. 0. + 255 2.5400 0. 0. + 256 2.5500 0. 0. + 257 2.5600 0. 0. + 258 2.5700 0. 0. + 259 2.5800 0. 0. + 260 2.5900 0. 0. + 261 2.6000 0. 0. + 262 2.6100 0. 0. + 263 2.6200 0. 0. + 264 2.6300 0. 0. + 265 2.6400 0. 0. + 266 2.6500 0. 0. + 267 2.6600 0. 0. + 268 2.6700 0. 0. + 269 2.6800 0. 0. + 270 2.6900 0. 0. + 271 2.7000 0. 0. + 272 2.7100 0. 0. + 273 2.7200 0. 0. + 274 2.7300 0. 0. + 275 2.7400 0. 0. + 276 2.7500 0. 0. + 277 2.7600 0. 0. + 278 2.7700 0. 0. + 279 2.7800 0. 0. + 280 2.7900 0. 0. + 281 2.8000 0. 0. + 282 2.8100 0. 0. + 283 2.8200 0. 0. + 284 2.8300 0. 0. + 285 2.8400 0. 0. + 286 2.8500 0. 0. + 287 2.8600 0. 0. + 288 2.8700 0. 0. + 289 2.8800 0. 0. + 290 2.8900 0. 0. + 291 2.9000 0. 0. + 292 2.9100 0. 0. + 293 2.9200 0. 0. + 294 2.9300 0. 0. + 295 2.9400 0. 0. + 296 2.9500 0. 0. + 297 2.9600 0. 0. + 298 2.9700 0. 0. + 299 2.9800 0. 0. + 300 2.9900 0. 0. + 301 3.0000 0. 0. + 302 3.0100 0. 0. + 303 3.0200 0. 0. + 304 3.0300 0. 0. + 305 3.0400 0. 0. + 306 3.0500 0. 0. + 307 3.0600 0. 0. + 308 3.0700 0. 0. + 309 3.0800 0. 0. + 310 3.0900 0. 0. + 311 3.1000 0. 0. + 312 3.1100 0. 0. + 313 3.1200 0. 0. + 314 3.1300 0. 0. + 315 3.1400 0. 0. + 316 3.1500 0. 0. + 317 3.1600 0. 0. + 318 3.1700 0. 0. + 319 3.1800 0. 0. + 320 3.1900 0. 0. + 321 3.2000 0. 0. + 322 3.2100 0. 0. + 323 3.2200 0. 0. + 324 3.2300 0. 0. + 325 3.2400 0. 0. + 326 3.2500 0. 0. + 327 3.2600 0. 0. + 328 3.2700 0. 0. + 329 3.2800 0. 0. + 330 3.2900 0. 0. + 331 3.3000 0. 0. + 332 3.3100 0. 0. + 333 3.3200 0. 0. + 334 3.3300 0. 0. + 335 3.3400 0. 0. + 336 3.3500 0. 0. + 337 3.3600 0. 0. + 338 3.3700 0. 0. + 339 3.3800 0. 0. + 340 3.3900 0. 0. + 341 3.4000 0. 0. + 342 3.4100 0. 0. + 343 3.4200 0. 0. + 344 3.4300 0. 0. + 345 3.4400 0. 0. + 346 3.4500 0. 0. + 347 3.4600 0. 0. + 348 3.4700 0. 0. + 349 3.4800 0. 0. + 350 3.4900 0. 0. + 351 3.5000 0. 0. + 352 3.5100 0. 0. + 353 3.5200 0. 0. + 354 3.5300 0. 0. + 355 3.5400 0. 0. + 356 3.5500 0. 0. + 357 3.5600 0. 0. + 358 3.5700 0. 0. + 359 3.5800 0. 0. + 360 3.5900 0. 0. + 361 3.6000 0. 0. + 362 3.6100 0. 0. + 363 3.6200 0. 0. + 364 3.6300 0. 0. + 365 3.6400 0. 0. + 366 3.6500 0. 0. + 367 3.6600 0. 0. + 368 3.6700 0. 0. + 369 3.6800 0. 0. + 370 3.6900 0. 0. + 371 3.7000 0. 0. + 372 3.7100 0. 0. + 373 3.7200 0. 0. + 374 3.7300 0. 0. + 375 3.7400 0. 0. + 376 3.7500 0. 0. + 377 3.7600 0. 0. + 378 3.7700 0. 0. + 379 3.7800 0. 0. + 380 3.7900 0. 0. + 381 3.8000 0. 0. + 382 3.8100 0. 0. + 383 3.8200 0. 0. + 384 3.8300 0. 0. + 385 3.8400 0. 0. + 386 3.8500 0. 0. + 387 3.8600 0. 0. + 388 3.8700 0. 0. + 389 3.8800 0. 0. + 390 3.8900 0. 0. + 391 3.9000 0. 0. + 392 3.9100 0. 0. + 393 3.9200 0. 0. + 394 3.9300 0. 0. + 395 3.9400 0. 0. + 396 3.9500 0. 0. + 397 3.9600 0. 0. + 398 3.9700 0. 0. + 399 3.9800 0. 0. + 400 3.9900 0. 0. + 401 4.0000 0. 0. + 402 4.0100 0. 0. + 403 4.0200 0. 0. + 404 4.0300 0. 0. + 405 4.0400 0. 0. + 406 4.0500 0. 0. + 407 4.0600 0. 0. + 408 4.0700 0. 0. + 409 4.0800 0. 0. + 410 4.0900 0. 0. + 411 4.1000 0. 0. + 412 4.1100 0. 0. + 413 4.1200 0. 0. + 414 4.1300 0. 0. + 415 4.1400 0. 0. + 416 4.1500 0. 0. + 417 4.1600 0. 0. + 418 4.1700 0. 0. + 419 4.1800 0. 0. + 420 4.1900 0. 0. + 421 4.2000 0. 0. + 422 4.2100 0. 0. + 423 4.2200 0. 0. + 424 4.2300 0. 0. + 425 4.2400 0. 0. + 426 4.2500 0. 0. + 427 4.2600 0. 0. + 428 4.2700 0. 0. + 429 4.2800 0. 0. + 430 4.2900 0. 0. + 431 4.3000 0. 0. + 432 4.3100 0. 0. + 433 4.3200 0. 0. + 434 4.3300 0. 0. + 435 4.3400 0. 0. + 436 4.3500 0. 0. + 437 4.3600 0. 0. + 438 4.3700 0. 0. + 439 4.3800 0. 0. + 440 4.3900 0. 0. + 441 4.4000 0. 0. + 442 4.4100 0. 0. + 443 4.4200 0. 0. + 444 4.4300 0. 0. + 445 4.4400 0. 0. + 446 4.4500 0. 0. + 447 4.4600 0. 0. + 448 4.4700 0. 0. + 449 4.4800 0. 0. + 450 4.4900 0. 0. + 451 4.5000 0. 0. + 452 4.5100 0. 0. + 453 4.5200 0. 0. + 454 4.5300 0. 0. + 455 4.5400 0. 0. + 456 4.5500 0. 0. + 457 4.5600 0. 0. + 458 4.5700 0. 0. + 459 4.5800 0. 0. + 460 4.5900 0. 0. + 461 4.6000 0. 0. + 462 4.6100 0. 0. + 463 4.6200 0. 0. + 464 4.6300 0. 0. + 465 4.6400 0. 0. + 466 4.6500 0. 0. + 467 4.6600 0. 0. + 468 4.6700 0. 0. + 469 4.6800 0. 0. + 470 4.6900 0. 0. + 471 4.7000 0. 0. + 472 4.7100 0. 0. + 473 4.7200 0. 0. + 474 4.7300 0. 0. + 475 4.7400 0. 0. + 476 4.7500 0. 0. + 477 4.7600 0. 0. + 478 4.7700 0. 0. + 479 4.7800 0. 0. + 480 4.7900 0. 0. + 481 4.8000 0. 0. + 482 4.8100 0. 0. + 483 4.8200 0. 0. + 484 4.8300 0. 0. + 485 4.8400 0. 0. + 486 4.8500 0. 0. + 487 4.8600 0. 0. + 488 4.8700 0. 0. + 489 4.8800 0. 0. + 490 4.8900 0. 0. + 491 4.9000 0. 0. + 492 4.9100 0. 0. + 493 4.9200 0. 0. + 494 4.9300 0. 0. + 495 4.9400 0. 0. + 496 4.9500 0. 0. + 497 4.9600 0. 0. + 498 4.9700 0. 0. + 499 4.9800 0. 0. + 500 4.9900 0. 0. + 501 5.0000 0. 0. + 502 5.0100 0. 0. + 503 5.0200 0. 0. + 504 5.0300 0. 0. + 505 5.0400 0. 0. + 506 5.0500 0. 0. + 507 5.0600 0. 0. + 508 5.0700 0. 0. + 509 5.0800 0. 0. + 510 5.0900 0. 0. + 511 5.1000 0. 0. + 512 5.1100 0. 0. + 513 5.1200 0. 0. + 514 5.1300 0. 0. + 515 5.1400 0. 0. + 516 5.1500 0. 0. + 517 5.1600 0. 0. + 518 5.1700 0. 0. + 519 5.1800 0. 0. + 520 5.1900 0. 0. + 521 5.2000 0. 0. + 522 5.2100 0. 0. + 523 5.2200 0. 0. + 524 5.2300 0. 0. + 525 5.2400 0. 0. + 526 5.2500 0. 0. + 527 5.2600 0. 0. + 528 5.2700 0. 0. + 529 5.2800 0. 0. + 530 5.2900 0. 0. + 531 5.3000 0. 0. + 532 5.3100 0. 0. + 533 5.3200 0. 0. + 534 5.3300 0. 0. + 535 5.3400 0. 0. + 536 5.3500 0. 0. + 537 5.3600 0. 0. + 538 5.3700 0. 0. + 539 5.3800 0. 0. + 540 5.3900 0. 0. + 541 5.4000 0. 0. + 542 5.4100 0. 0. + 543 5.4200 0. 0. + 544 5.4300 0. 0. + 545 5.4400 0. 0. + 546 5.4500 0. 0. + 547 5.4600 0. 0. + 548 5.4700 0. 0. + 549 5.4800 0. 0. + 550 5.4900 0. 0. + 551 5.5000 0. 0. + 552 5.5100 0. 0. + 553 5.5200 0. 0. + 554 5.5300 0. 0. + 555 5.5400 0. 0. + 556 5.5500 0. 0. + 557 5.5600 0. 0. + 558 5.5700 0. 0. + 559 5.5800 0. 0. + 560 5.5900 0. 0. + 561 5.6000 0. 0. + 562 5.6100 0. 0. + 563 5.6200 0. 0. + 564 5.6300 0. 0. + 565 5.6400 0. 0. + 566 5.6500 0. 0. + 567 5.6600 0. 0. + 568 5.6700 0. 0. + 569 5.6800 0. 0. + 570 5.6900 0. 0. + 571 5.7000 0. 0. + 572 5.7100 0. 0. + 573 5.7200 0. 0. + 574 5.7300 0. 0. + 575 5.7400 0. 0. + 576 5.7500 0. 0. + 577 5.7600 0. 0. + 578 5.7700 0. 0. + 579 5.7800 0. 0. + 580 5.7900 0. 0. + 581 5.8000 0. 0. + 582 5.8100 0. 0. + 583 5.8200 0. 0. + 584 5.8300 0. 0. + 585 5.8400 0. 0. + 586 5.8500 0. 0. + 587 5.8600 0. 0. + 588 5.8700 0. 0. + 589 5.8800 0. 0. + 590 5.8900 0. 0. + 591 5.9000 0. 0. + 592 5.9100 0. 0. + 593 5.9200 0. 0. + 594 5.9300 0. 0. + 595 5.9400 0. 0. + 596 5.9500 0. 0. + 597 5.9600 0. 0. + 598 5.9700 0. 0. + 599 5.9800 0. 0. + 600 5.9900 0. 0. + 4 + 1 0.0000000000000E+00 -2.7392696720782E+00 + 2 1.0000000000000E-02 -2.7392215082763E+00 + 3 2.0000000000000E-02 -2.7390768516102E+00 + 4 3.0000000000000E-02 -2.7388358333454E+00 + 5 4.0000000000000E-02 -2.7384985677445E+00 + 6 5.0000000000000E-02 -2.7380652140687E+00 + 7 6.0000000000000E-02 -2.7375359760041E+00 + 8 7.0000000000000E-02 -2.7369111008800E+00 + 9 8.0000000000000E-02 -2.7361908787147E+00 + 10 9.0000000000000E-02 -2.7353756411130E+00 + 11 1.0000000000000E-01 -2.7344657600146E+00 + 12 1.1000000000000E-01 -2.7334616463048E+00 + 13 1.2000000000000E-01 -2.7323637483000E+00 + 14 1.3000000000000E-01 -2.7311725501189E+00 + 15 1.4000000000000E-01 -2.7298885699537E+00 + 16 1.5000000000000E-01 -2.7285123582420E+00 + 17 1.6000000000000E-01 -2.7270444957643E+00 + 18 1.7000000000000E-01 -2.7254855916790E+00 + 19 1.8000000000000E-01 -2.7238362814954E+00 + 20 1.9000000000000E-01 -2.7220972250111E+00 + 21 2.0000000000000E-01 -2.7202691042068E+00 + 22 2.1000000000000E-01 -2.7183526211396E+00 + 23 2.2000000000000E-01 -2.7163484958079E+00 + 24 2.3000000000000E-01 -2.7142574640259E+00 + 25 2.4000000000000E-01 -2.7120802753135E+00 + 26 2.5000000000000E-01 -2.7098176907857E+00 + 27 2.6000000000000E-01 -2.7074704810876E+00 + 28 2.7000000000000E-01 -2.7050394243528E+00 + 29 2.8000000000000E-01 -2.7025253041926E+00 + 30 2.9000000000000E-01 -2.6999289077407E+00 + 31 3.0000000000000E-01 -2.6972510237380E+00 + 32 3.1000000000000E-01 -2.6944924406723E+00 + 33 3.2000000000000E-01 -2.6916539449686E+00 + 34 3.3000000000000E-01 -2.6887363192333E+00 + 35 3.4000000000000E-01 -2.6857403405683E+00 + 36 3.5000000000000E-01 -2.6826667789299E+00 + 37 3.6000000000000E-01 -2.6795163955609E+00 + 38 3.7000000000000E-01 -2.6762899414732E+00 + 39 3.8000000000000E-01 -2.6729881560004E+00 + 40 3.9000000000000E-01 -2.6696117654181E+00 + 41 4.0000000000000E-01 -2.6661614816019E+00 + 42 4.1000000000000E-01 -2.6626380007851E+00 + 43 4.2000000000000E-01 -2.6590420023580E+00 + 44 4.3000000000000E-01 -2.6553741477316E+00 + 45 4.4000000000000E-01 -2.6516350792775E+00 + 46 4.5000000000000E-01 -2.6478254193328E+00 + 47 4.6000000000000E-01 -2.6439457692683E+00 + 48 4.7000000000000E-01 -2.6399967086339E+00 + 49 4.8000000000000E-01 -2.6359787943761E+00 + 50 4.9000000000000E-01 -2.6318925601269E+00 + 51 5.0000000000000E-01 -2.6277385155786E+00 + 52 5.1000000000000E-01 -2.6235171459265E+00 + 53 5.2000000000000E-01 -2.6192289114155E+00 + 54 5.3000000000000E-01 -2.6148742469544E+00 + 55 5.4000000000000E-01 -2.6104535618319E+00 + 56 5.5000000000000E-01 -2.6059672395302E+00 + 57 5.6000000000000E-01 -2.6014156376233E+00 + 58 5.7000000000000E-01 -2.5967990877900E+00 + 59 5.8000000000000E-01 -2.5921178959213E+00 + 60 5.9000000000000E-01 -2.5873723423418E+00 + 61 6.0000000000000E-01 -2.5825626821384E+00 + 62 6.1000000000000E-01 -2.5776891455980E+00 + 63 6.2000000000000E-01 -2.5727519387619E+00 + 64 6.3000000000000E-01 -2.5677512440973E+00 + 65 6.4000000000000E-01 -2.5626872212827E+00 + 66 6.5000000000000E-01 -2.5575600081027E+00 + 67 6.6000000000000E-01 -2.5523697214700E+00 + 68 6.7000000000000E-01 -2.5471164585525E+00 + 69 6.8000000000000E-01 -2.5418002980204E+00 + 70 6.9000000000000E-01 -2.5364213013892E+00 + 71 7.0000000000000E-01 -2.5309795144799E+00 + 72 7.1000000000000E-01 -2.5254749689846E+00 + 73 7.2000000000000E-01 -2.5199076841129E+00 + 74 7.3000000000000E-01 -2.5142776683317E+00 + 75 7.4000000000000E-01 -2.5085849212046E+00 + 76 7.5000000000000E-01 -2.5028294352977E+00 + 77 7.6000000000000E-01 -2.4970111981380E+00 + 78 7.7000000000000E-01 -2.4911301942510E+00 + 79 7.8000000000000E-01 -2.4851864072580E+00 + 80 7.9000000000000E-01 -2.4791798219786E+00 + 81 8.0000000000000E-01 -2.4731104265866E+00 + 82 8.1000000000000E-01 -2.4669782147954E+00 + 83 8.2000000000000E-01 -2.4607831880195E+00 + 84 8.3000000000000E-01 -2.4545253575707E+00 + 85 8.4000000000000E-01 -2.4482047467971E+00 + 86 8.5000000000000E-01 -2.4418213932385E+00 + 87 8.6000000000000E-01 -2.4353753507197E+00 + 88 8.7000000000000E-01 -2.4288666914030E+00 + 89 8.8000000000000E-01 -2.4222955077720E+00 + 90 8.9000000000000E-01 -2.4156619145433E+00 + 91 9.0000000000000E-01 -2.4089660505312E+00 + 92 9.1000000000000E-01 -2.4022080803967E+00 + 93 9.2000000000000E-01 -2.3953881962075E+00 + 94 9.3000000000000E-01 -2.3885066191329E+00 + 95 9.4000000000000E-01 -2.3815636007013E+00 + 96 9.5000000000000E-01 -2.3745594241945E+00 + 97 9.6000000000000E-01 -2.3674944057656E+00 + 98 9.7000000000000E-01 -2.3603688954939E+00 + 99 9.8000000000000E-01 -2.3531832782298E+00 + 100 9.9000000000000E-01 -2.3459379743736E+00 + 101 1.0000000000000E+00 -2.3386334404307E+00 + 102 1.0100000000000E+00 -2.3312701694836E+00 + 103 1.0200000000000E+00 -2.3238486914660E+00 + 104 1.0300000000000E+00 -2.3163695733160E+00 + 105 1.0400000000000E+00 -2.3088334189652E+00 + 106 1.0500000000000E+00 -2.3012408692183E+00 + 107 1.0600000000000E+00 -2.2935926014450E+00 + 108 1.0700000000000E+00 -2.2858893291832E+00 + 109 1.0800000000000E+00 -2.2781318015886E+00 + 110 1.0900000000000E+00 -2.2703208027864E+00 + 111 1.1000000000000E+00 -2.2624571510801E+00 + 112 1.1100000000000E+00 -2.2545416981060E+00 + 113 1.1200000000000E+00 -2.2465753278420E+00 + 114 1.1300000000000E+00 -2.2385589555852E+00 + 115 1.1400000000000E+00 -2.2304935268293E+00 + 116 1.1500000000000E+00 -2.2223800160795E+00 + 117 1.1600000000000E+00 -2.2142194256645E+00 + 118 1.1700000000000E+00 -2.2060127844444E+00 + 119 1.1800000000000E+00 -2.1977611465812E+00 + 120 1.1900000000000E+00 -2.1894655902116E+00 + 121 1.2000000000000E+00 -2.1811272162064E+00 + 122 1.2100000000000E+00 -2.1727471468867E+00 + 123 1.2200000000000E+00 -2.1643265247828E+00 + 124 1.2300000000000E+00 -2.1558665114616E+00 + 125 1.2400000000000E+00 -2.1473682863420E+00 + 126 1.2500000000000E+00 -2.1388330456416E+00 + 127 1.2600000000000E+00 -2.1302620013227E+00 + 128 1.2700000000000E+00 -2.1216563801696E+00 + 129 1.2800000000000E+00 -2.1130174229145E+00 + 130 1.2900000000000E+00 -2.1043463834652E+00 + 131 1.3000000000000E+00 -2.0956445282327E+00 + 132 1.3100000000000E+00 -2.0869131355504E+00 + 133 1.3200000000000E+00 -2.0781534951886E+00 + 134 1.3300000000000E+00 -2.0693669079889E+00 + 135 1.3400000000000E+00 -2.0605546855949E+00 + 136 1.3500000000000E+00 -2.0517181502593E+00 + 137 1.3600000000000E+00 -2.0428586348117E+00 + 138 1.3700000000000E+00 -2.0339774826429E+00 + 139 1.3800000000000E+00 -2.0250760478601E+00 + 140 1.3900000000000E+00 -2.0161556954684E+00 + 141 1.4000000000000E+00 -2.0072178016613E+00 + 142 1.4100000000000E+00 -1.9982637541849E+00 + 143 1.4200000000000E+00 -1.9892949527564E+00 + 144 1.4300000000000E+00 -1.9803128095323E+00 + 145 1.4400000000000E+00 -1.9713187496517E+00 + 146 1.4500000000000E+00 -1.9623142117814E+00 + 147 1.4600000000000E+00 -1.9533006487064E+00 + 148 1.4700000000000E+00 -1.9442795279448E+00 + 149 1.4800000000000E+00 -1.9352523323372E+00 + 150 1.4900000000000E+00 -1.9262205606730E+00 + 151 1.5000000000000E+00 -1.9171857282677E+00 + 152 1.5100000000000E+00 -1.9081493675410E+00 + 153 1.5200000000000E+00 -1.8991130285386E+00 + 154 1.5300000000000E+00 -1.8900782794434E+00 + 155 1.5400000000000E+00 -1.8810467070023E+00 + 156 1.5500000000000E+00 -1.8720199169182E+00 + 157 1.5600000000000E+00 -1.8629995341791E+00 + 158 1.5700000000000E+00 -1.8539872032912E+00 + 159 1.5800000000000E+00 -1.8449845884704E+00 + 160 1.5900000000000E+00 -1.8359933737254E+00 + 161 1.6000000000000E+00 -1.8270152628724E+00 + 162 1.6100000000000E+00 -1.8180519794425E+00 + 163 1.6200000000000E+00 -1.8091052665206E+00 + 164 1.6300000000000E+00 -1.8001768864746E+00 + 165 1.6400000000000E+00 -1.7912686205786E+00 + 166 1.6500000000000E+00 -1.7823822685659E+00 + 167 1.6600000000000E+00 -1.7735196480544E+00 + 168 1.6700000000000E+00 -1.7646825938868E+00 + 169 1.6800000000000E+00 -1.7558729573566E+00 + 170 1.6900000000000E+00 -1.7470926053490E+00 + 171 1.7000000000000E+00 -1.7383434193649E+00 + 172 1.7100000000000E+00 -1.7296272944353E+00 + 173 1.7200000000000E+00 -1.7209461379579E+00 + 174 1.7300000000000E+00 -1.7123018684072E+00 + 175 1.7400000000000E+00 -1.7036964139401E+00 + 176 1.7500000000000E+00 -1.6951317109239E+00 + 177 1.7600000000000E+00 -1.6866097023351E+00 + 178 1.7700000000000E+00 -1.6781323360738E+00 + 179 1.7800000000000E+00 -1.6697015631729E+00 + 180 1.7900000000000E+00 -1.6613193359162E+00 + 181 1.8000000000000E+00 -1.6529876058918E+00 + 182 1.8100000000000E+00 -1.6447083218923E+00 + 183 1.8200000000000E+00 -1.6364834271738E+00 + 184 1.8300000000000E+00 -1.6283148603816E+00 + 185 1.8400000000000E+00 -1.6202045298086E+00 + 186 1.8500000000000E+00 -1.6121542447919E+00 + 187 1.8600000000000E+00 -1.6041656615430E+00 + 188 1.8700000000000E+00 -1.5962402808528E+00 + 189 1.8800000000000E+00 -1.5883794485976E+00 + 190 1.8900000000000E+00 -1.5805843494204E+00 + 191 1.9000000000000E+00 -1.5728560058728E+00 + 192 1.9100000000000E+00 -1.5651953391874E+00 + 193 1.9200000000000E+00 -1.5576031405110E+00 + 194 1.9300000000000E+00 -1.5500783944914E+00 + 195 1.9400000000000E+00 -1.5426169004064E+00 + 196 1.9500000000000E+00 -1.5352137799514E+00 + 197 1.9600000000000E+00 -1.5278672652558E+00 + 198 1.9700000000000E+00 -1.5205758106563E+00 + 199 1.9800000000000E+00 -1.5133380662266E+00 + 200 1.9900000000000E+00 -1.5061540435633E+00 + 201 2.0000000000000E+00 -1.4990236677885E+00 + 202 2.0100000000000E+00 -1.4919461982952E+00 + 203 2.0200000000000E+00 -1.4849213354008E+00 + 204 2.0300000000000E+00 -1.4779486183207E+00 + 205 2.0400000000000E+00 -1.4710275932847E+00 + 206 2.0500000000000E+00 -1.4641578020526E+00 + 207 2.0600000000000E+00 -1.4573387805689E+00 + 208 2.0700000000000E+00 -1.4505700646711E+00 + 209 2.0800000000000E+00 -1.4438511924657E+00 + 210 2.0900000000000E+00 -1.4371817067600E+00 + 211 2.1000000000000E+00 -1.4305611570724E+00 + 212 2.1100000000000E+00 -1.4239891012947E+00 + 213 2.1200000000000E+00 -1.4174651070373E+00 + 214 2.1300000000000E+00 -1.4109887526934E+00 + 215 2.1400000000000E+00 -1.4045596282553E+00 + 216 2.1500000000000E+00 -1.3981773359026E+00 + 217 2.1600000000000E+00 -1.3918414903981E+00 + 218 2.1700000000000E+00 -1.3855517193118E+00 + 219 2.1800000000000E+00 -1.3793076630944E+00 + 220 2.1900000000000E+00 -1.3731089750205E+00 + 221 2.2000000000000E+00 -1.3669553210221E+00 + 222 2.2100000000000E+00 -1.3608463794260E+00 + 223 2.2200000000000E+00 -1.3547818406103E+00 + 224 2.2300000000000E+00 -1.3487614065950E+00 + 225 2.2400000000000E+00 -1.3427847905756E+00 + 226 2.2500000000000E+00 -1.3368517164110E+00 + 227 2.2600000000000E+00 -1.3309619180764E+00 + 228 2.2700000000000E+00 -1.3251151390869E+00 + 229 2.2800000000000E+00 -1.3193111318998E+00 + 230 2.2900000000000E+00 -1.3135496573012E+00 + 231 2.3000000000000E+00 -1.3078304837842E+00 + 232 2.3100000000000E+00 -1.3021533869206E+00 + 233 2.3200000000000E+00 -1.2965181487319E+00 + 234 2.3300000000000E+00 -1.2909245570619E+00 + 235 2.3400000000000E+00 -1.2853724049561E+00 + 236 2.3500000000000E+00 -1.2798614900470E+00 + 237 2.3600000000000E+00 -1.2743916139510E+00 + 238 2.3700000000000E+00 -1.2689625816765E+00 + 239 2.3800000000000E+00 -1.2635742010459E+00 + 240 2.3900000000000E+00 -1.2582262821321E+00 + 241 2.4000000000000E+00 -1.2529186367120E+00 + 242 2.4100000000000E+00 -1.2476510777363E+00 + 243 2.4200000000000E+00 -1.2424234188178E+00 + 244 2.4300000000000E+00 -1.2372354737392E+00 + 245 2.4400000000000E+00 -1.2320870559789E+00 + 246 2.4500000000000E+00 -1.2269779782581E+00 + 247 2.4600000000000E+00 -1.2219080521082E+00 + 248 2.4700000000000E+00 -1.2168770874593E+00 + 249 2.4800000000000E+00 -1.2118848922500E+00 + 250 2.4900000000000E+00 -1.2069312720584E+00 + 251 2.5000000000000E+00 -1.2020160297568E+00 + 252 2.5100000000000E+00 -1.1971389651873E+00 + 253 2.5200000000000E+00 -1.1922998748602E+00 + 254 2.5300000000000E+00 -1.1874985516761E+00 + 255 2.5400000000000E+00 -1.1827347846701E+00 + 256 2.5500000000000E+00 -1.1780083587793E+00 + 257 2.5600000000000E+00 -1.1733190546339E+00 + 258 2.5700000000000E+00 -1.1686666483712E+00 + 259 2.5800000000000E+00 -1.1640509114734E+00 + 260 2.5900000000000E+00 -1.1594716106279E+00 + 261 2.6000000000000E+00 -1.1549285076122E+00 + 262 2.6100000000000E+00 -1.1504213592006E+00 + 263 2.6200000000000E+00 -1.1459499170948E+00 + 264 2.6300000000000E+00 -1.1415139278775E+00 + 265 2.6400000000000E+00 -1.1371131329881E+00 + 266 2.6500000000000E+00 -1.1327472687211E+00 + 267 2.6600000000000E+00 -1.1284160662466E+00 + 268 2.6700000000000E+00 -1.1241192516519E+00 + 269 2.6800000000000E+00 -1.1198565460052E+00 + 270 2.6900000000000E+00 -1.1156276654393E+00 + 271 2.7000000000000E+00 -1.1114323212554E+00 + 272 2.7100000000000E+00 -1.1072702200469E+00 + 273 2.7200000000000E+00 -1.1031410638414E+00 + 274 2.7300000000000E+00 -1.0990445502613E+00 + 275 2.7400000000000E+00 -1.0949803727018E+00 + 276 2.7500000000000E+00 -1.0909482205245E+00 + 277 2.7600000000000E+00 -1.0869477792676E+00 + 278 2.7700000000000E+00 -1.0829787308702E+00 + 279 2.7800000000000E+00 -1.0790407539110E+00 + 280 2.7900000000000E+00 -1.0751335238584E+00 + 281 2.8000000000000E+00 -1.0712567133333E+00 + 282 2.8100000000000E+00 -1.0674099923826E+00 + 283 2.8200000000000E+00 -1.0635930287616E+00 + 284 2.8300000000000E+00 -1.0598054882244E+00 + 285 2.8400000000000E+00 -1.0560470348224E+00 + 286 2.8500000000000E+00 -1.0523173312087E+00 + 287 2.8600000000000E+00 -1.0486160389468E+00 + 288 2.8700000000000E+00 -1.0449428188234E+00 + 289 2.8800000000000E+00 -1.0412973311637E+00 + 290 2.8900000000000E+00 -1.0376792361481E+00 + 291 2.9000000000000E+00 -1.0340881941293E+00 + 292 2.9100000000000E+00 -1.0305238659480E+00 + 293 2.9200000000000E+00 -1.0269859132470E+00 + 294 2.9300000000000E+00 -1.0234739987826E+00 + 295 2.9400000000000E+00 -1.0199877867311E+00 + 296 2.9500000000000E+00 -1.0165269429903E+00 + 297 2.9600000000000E+00 -1.0130911354756E+00 + 298 2.9700000000000E+00 -1.0096800344086E+00 + 299 2.9800000000000E+00 -1.0062933125969E+00 + 300 2.9900000000000E+00 -1.0029306457071E+00 + 301 3.0000000000000E+00 -9.9959171252634E-01 + 302 3.0100000000000E+00 -9.9627619521478E-01 + 303 3.0200000000000E+00 -9.9298377954643E-01 + 304 3.0300000000000E+00 -9.8971415513869E-01 + 305 3.0400000000000E+00 -9.8646701566985E-01 + 306 3.0500000000000E+00 -9.8324205908380E-01 + 307 3.0600000000000E+00 -9.8003898778169E-01 + 308 3.0700000000000E+00 -9.7685750880018E-01 + 309 3.0800000000000E+00 -9.7369733397583E-01 + 310 3.0900000000000E+00 -9.7055818009581E-01 + 311 3.1000000000000E+00 -9.6743976903398E-01 + 312 3.1100000000000E+00 -9.6434182787269E-01 + 313 3.1200000000000E+00 -9.6126408901037E-01 + 314 3.1300000000000E+00 -9.5820629025478E-01 + 315 3.1400000000000E+00 -9.5516817490141E-01 + 316 3.1500000000000E+00 -9.5214949179765E-01 + 317 3.1600000000000E+00 -9.4914999539334E-01 + 318 3.1700000000000E+00 -9.4616944577760E-01 + 319 3.1800000000000E+00 -9.4320760869717E-01 + 320 3.1900000000000E+00 -9.4026425556509E-01 + 321 3.2000000000000E+00 -9.3733916347478E-01 + 322 3.2100000000000E+00 -9.3443211517651E-01 + 323 3.2200000000000E+00 -9.3154289900027E-01 + 324 3.2300000000000E+00 -9.2867130883439E-01 + 325 3.2400000000000E+00 -9.2581714414478E-01 + 326 3.2500000000000E+00 -9.2298020988018E-01 + 327 3.2600000000000E+00 -9.2016031633082E-01 + 328 3.2700000000000E+00 -9.1735727907065E-01 + 329 3.2800000000000E+00 -9.1457091889968E-01 + 330 3.2900000000000E+00 -9.1180106172571E-01 + 331 3.3000000000000E+00 -9.0904753844164E-01 + 332 3.3100000000000E+00 -9.0631018481175E-01 + 333 3.3200000000000E+00 -9.0358884134703E-01 + 334 3.3300000000000E+00 -9.0088335317121E-01 + 335 3.3400000000000E+00 -8.9819356988200E-01 + 336 3.3500000000000E+00 -8.9551934540733E-01 + 337 3.3600000000000E+00 -8.9286053785672E-01 + 338 3.3700000000000E+00 -8.9021700936879E-01 + 339 3.3800000000000E+00 -8.8758862595533E-01 + 340 3.3900000000000E+00 -8.8497525734261E-01 + 341 3.4000000000000E+00 -8.8237677681034E-01 + 342 3.4100000000000E+00 -8.7979306102931E-01 + 343 3.4200000000000E+00 -8.7722398989801E-01 + 344 3.4300000000000E+00 -8.7466944637868E-01 + 345 3.4400000000000E+00 -8.7212931633355E-01 + 346 3.4500000000000E+00 -8.6960348836191E-01 + 347 3.4600000000000E+00 -8.6709185363832E-01 + 348 3.4700000000000E+00 -8.6459430575260E-01 + 349 3.4800000000000E+00 -8.6211074055181E-01 + 350 3.4900000000000E+00 -8.5964105598529E-01 + 351 3.5000000000000E+00 -8.5718515195256E-01 + 352 3.5100000000000E+00 -8.5474293015498E-01 + 353 3.5200000000000E+00 -8.5231429395122E-01 + 354 3.5300000000000E+00 -8.4989914821718E-01 + 355 3.5400000000000E+00 -8.4749739921054E-01 + 356 3.5500000000000E+00 -8.4510895444038E-01 + 357 3.5600000000000E+00 -8.4273372254212E-01 + 358 3.5700000000000E+00 -8.4037161315801E-01 + 359 3.5800000000000E+00 -8.3802253682354E-01 + 360 3.5900000000000E+00 -8.3568640485969E-01 + 361 3.6000000000000E+00 -8.3336312927172E-01 + 362 3.6100000000000E+00 -8.3105262265391E-01 + 363 3.6200000000000E+00 -8.2875479810132E-01 + 364 3.6300000000000E+00 -8.2646956912769E-01 + 365 3.6400000000000E+00 -8.2419684959032E-01 + 366 3.6500000000000E+00 -8.2193655362146E-01 + 367 3.6600000000000E+00 -8.1968859556651E-01 + 368 3.6700000000000E+00 -8.1745288992889E-01 + 369 3.6800000000000E+00 -8.1522935132148E-01 + 370 3.6900000000000E+00 -8.1301789442483E-01 + 371 3.7000000000000E+00 -8.1081843395154E-01 + 372 3.7100000000000E+00 -8.0863088461730E-01 + 373 3.7200000000000E+00 -8.0645516111781E-01 + 374 3.7300000000000E+00 -8.0429117811201E-01 + 375 3.7400000000000E+00 -8.0213885021080E-01 + 376 3.7500000000000E+00 -7.9999809197169E-01 + 377 3.7600000000000E+00 -7.9786881789860E-01 + 378 3.7700000000000E+00 -7.9575094244686E-01 + 379 3.7800000000000E+00 -7.9364438003298E-01 + 380 3.7900000000000E+00 -7.9154904504897E-01 + 381 3.8000000000000E+00 -7.8946485188102E-01 + 382 3.8100000000000E+00 -7.8739171493197E-01 + 383 3.8200000000000E+00 -7.8532954864754E-01 + 384 3.8300000000000E+00 -7.8327826754575E-01 + 385 3.8400000000000E+00 -7.8123778624929E-01 + 386 3.8500000000000E+00 -7.7920801952063E-01 + 387 3.8600000000000E+00 -7.7718888229928E-01 + 388 3.8700000000000E+00 -7.7518028974105E-01 + 389 3.8800000000000E+00 -7.7318215725890E-01 + 390 3.8900000000000E+00 -7.7119440056505E-01 + 391 3.9000000000000E+00 -7.6921693571407E-01 + 392 3.9100000000000E+00 -7.6724967914646E-01 + 393 3.9200000000000E+00 -7.6529254773266E-01 + 394 3.9300000000000E+00 -7.6334545881692E-01 + 395 3.9400000000000E+00 -7.6140833026093E-01 + 396 3.9500000000000E+00 -7.5948108048687E-01 + 397 3.9600000000000E+00 -7.5756362851946E-01 + 398 3.9700000000000E+00 -7.5565589402712E-01 + 399 3.9800000000000E+00 -7.5375779736145E-01 + 400 3.9900000000000E+00 -7.5186925959541E-01 + 401 4.0000000000000E+00 -7.4999020255949E-01 + 402 4.0100000000000E+00 -7.4812054887597E-01 + 403 4.0200000000000E+00 -7.4626022199115E-01 + 404 4.0300000000000E+00 -7.4440914620490E-01 + 405 4.0400000000000E+00 -7.4256724669826E-01 + 406 4.0500000000000E+00 -7.4073444955798E-01 + 407 4.0600000000000E+00 -7.3891068179876E-01 + 408 4.0700000000000E+00 -7.3709587138264E-01 + 409 4.0800000000000E+00 -7.3528994723541E-01 + 410 4.0900000000000E+00 -7.3349283926065E-01 + 411 4.1000000000000E+00 -7.3170447835033E-01 + 412 4.1100000000000E+00 -7.2992479639306E-01 + 413 4.1200000000000E+00 -7.2815372627921E-01 + 414 4.1300000000000E+00 -7.2639120190322E-01 + 415 4.1400000000000E+00 -7.2463715816354E-01 + 416 4.1500000000000E+00 -7.2289153095920E-01 + 417 4.1600000000000E+00 -7.2115425718404E-01 + 418 4.1700000000000E+00 -7.1942527471858E-01 + 419 4.1800000000000E+00 -7.1770452241953E-01 + 420 4.1900000000000E+00 -7.1599194010733E-01 + 421 4.2000000000000E+00 -7.1428746855019E-01 + 422 4.2100000000000E+00 -7.1259104944647E-01 + 423 4.2200000000000E+00 -7.1090262540564E-01 + 424 4.2300000000000E+00 -7.0922213992759E-01 + 425 4.2400000000000E+00 -7.0754953738037E-01 + 426 4.2500000000000E+00 -7.0588476297565E-01 + 427 4.2600000000000E+00 -7.0422776274322E-01 + 428 4.2700000000000E+00 -7.0257848350450E-01 + 429 4.2800000000000E+00 -7.0093687284496E-01 + 430 4.2900000000000E+00 -6.9930287908582E-01 + 431 4.3000000000000E+00 -6.9767645125496E-01 + 432 4.3100000000000E+00 -6.9605753905740E-01 + 433 4.3200000000000E+00 -6.9444609284538E-01 + 434 4.3300000000000E+00 -6.9284206358849E-01 + 435 4.3400000000000E+00 -6.9124540284342E-01 + 436 4.3500000000000E+00 -6.8965606272425E-01 + 437 4.3600000000000E+00 -6.8807399587271E-01 + 438 4.3700000000000E+00 -6.8649915542902E-01 + 439 4.3800000000000E+00 -6.8493149500333E-01 + 440 4.3900000000000E+00 -6.8337096864764E-01 + 441 4.4000000000000E+00 -6.8181753082872E-01 + 442 4.4100000000000E+00 -6.8027113640195E-01 + 443 4.4200000000000E+00 -6.7873174058593E-01 + 444 4.4300000000000E+00 -6.7719929893858E-01 + 445 4.4400000000000E+00 -6.7567376733412E-01 + 446 4.4500000000000E+00 -6.7415510194144E-01 + 447 4.4600000000000E+00 -6.7264325920395E-01 + 448 4.4700000000000E+00 -6.7113819582051E-01 + 449 4.4800000000000E+00 -6.6963986872814E-01 + 450 4.4900000000000E+00 -6.6814823508609E-01 + 451 4.5000000000000E+00 -6.6666325226126E-01 + 452 4.5100000000000E+00 -6.6518487781552E-01 + 453 4.5200000000000E+00 -6.6371306949426E-01 + 454 4.5300000000000E+00 -6.6224778521659E-01 + 455 4.5400000000000E+00 -6.6078898306729E-01 + 456 4.5500000000000E+00 -6.5933662128985E-01 + 457 4.5600000000000E+00 -6.5789065828148E-01 + 458 4.5700000000000E+00 -6.5645105258944E-01 + 459 4.5800000000000E+00 -6.5501776290853E-01 + 460 4.5900000000000E+00 -6.5359074808053E-01 + 461 4.6000000000000E+00 -6.5216996709450E-01 + 462 4.6100000000000E+00 -6.5075537908853E-01 + 463 4.6200000000000E+00 -6.4934694335288E-01 + 464 4.6300000000000E+00 -6.4794461933400E-01 + 465 4.6400000000000E+00 -6.4654836663979E-01 + 466 4.6500000000000E+00 -6.4515814504589E-01 + 467 4.6600000000000E+00 -6.4377391450273E-01 + 468 4.6700000000000E+00 -6.4239563514361E-01 + 469 4.6800000000000E+00 -6.4102326729343E-01 + 470 4.6900000000000E+00 -6.3965677147801E-01 + 471 4.7000000000000E+00 -6.3829610843415E-01 + 472 4.7100000000000E+00 -6.3694123912003E-01 + 473 4.7200000000000E+00 -6.3559212472604E-01 + 474 4.7300000000000E+00 -6.3424872668589E-01 + 475 4.7400000000000E+00 -6.3291100668792E-01 + 476 4.7500000000000E+00 -6.3157892668660E-01 + 477 4.7600000000000E+00 -6.3025244891382E-01 + 478 4.7700000000000E+00 -6.2893153589043E-01 + 479 4.7800000000000E+00 -6.2761615043734E-01 + 480 4.7900000000000E+00 -6.2630625568650E-01 + 481 4.8000000000000E+00 -6.2500181509166E-01 + 482 4.8100000000000E+00 -6.2370279243859E-01 + 483 4.8200000000000E+00 -6.2240915185482E-01 + 484 4.8300000000000E+00 -6.2112085781907E-01 + 485 4.8400000000000E+00 -6.1983787516985E-01 + 486 4.8500000000000E+00 -6.1856016911342E-01 + 487 4.8600000000000E+00 -6.1728770523141E-01 + 488 4.8700000000000E+00 -6.1602044948715E-01 + 489 4.8800000000000E+00 -6.1475836823152E-01 + 490 4.8900000000000E+00 -6.1350142820814E-01 + 491 4.9000000000000E+00 -6.1224959655726E-01 + 492 4.9100000000000E+00 -6.1100284081904E-01 + 493 4.9200000000000E+00 -6.0976112893613E-01 + 494 4.9300000000000E+00 -6.0852442925484E-01 + 495 4.9400000000000E+00 -6.0729271052573E-01 + 496 4.9500000000000E+00 -6.0606594190339E-01 + 497 4.9600000000000E+00 -6.0484409294492E-01 + 498 4.9700000000000E+00 -6.0362713360775E-01 + 499 4.9800000000000E+00 -6.0241503424667E-01 + 500 4.9900000000000E+00 -6.0120776560965E-01 + 501 5.0000000000000E+00 -6.0000529883309E-01 + 502 5.0100000000000E+00 -5.9880760543625E-01 + 503 5.0200000000000E+00 -5.9761465731463E-01 + 504 5.0300000000000E+00 -5.9642642673287E-01 + 505 5.0400000000000E+00 -5.9524288631693E-01 + 506 5.0500000000000E+00 -5.9406400904534E-01 + 507 5.0600000000000E+00 -5.9288976824010E-01 + 508 5.0700000000000E+00 -5.9172013755699E-01 + 509 5.0800000000000E+00 -5.9055509097514E-01 + 510 5.0900000000000E+00 -5.8939460278640E-01 + 511 5.1000000000000E+00 -5.8823864758417E-01 + 512 5.1100000000000E+00 -5.8708720025193E-01 + 513 5.1200000000000E+00 -5.8594023595138E-01 + 514 5.1300000000000E+00 -5.8479773011052E-01 + 515 5.1400000000000E+00 -5.8365965841143E-01 + 516 5.1500000000000E+00 -5.8252599677797E-01 + 517 5.1600000000000E+00 -5.8139672136343E-01 + 518 5.1700000000000E+00 -5.8027180853819E-01 + 519 5.1800000000000E+00 -5.7915123487751E-01 + 520 5.1900000000000E+00 -5.7803497714924E-01 + 521 5.2000000000000E+00 -5.7692301230198E-01 + 522 5.2100000000000E+00 -5.7581531745331E-01 + 523 5.2200000000000E+00 -5.7471186987819E-01 + 524 5.2300000000000E+00 -5.7361264699798E-01 + 525 5.2400000000000E+00 -5.7251762636965E-01 + 526 5.2500000000000E+00 -5.7142678567527E-01 + 527 5.2600000000000E+00 -5.7034010271228E-01 + 528 5.2700000000000E+00 -5.6925755538413E-01 + 529 5.2800000000000E+00 -5.6817912169119E-01 + 530 5.2900000000000E+00 -5.6710477972264E-01 + 531 5.3000000000000E+00 -5.6603450769755E-01 + 532 5.3100000000000E+00 -5.6496828381550E-01 + 533 5.3200000000000E+00 -5.6390608629628E-01 + 534 5.3300000000000E+00 -5.6284789300507E-01 + 535 5.3400000000000E+00 -5.6179368248202E-01 + 536 5.3500000000000E+00 -5.6074343505167E-01 + 537 5.3600000000000E+00 -5.5969712944247E-01 + 538 5.3700000000000E+00 -5.5865474321284E-01 + 539 5.3800000000000E+00 -5.5761625301557E-01 + 540 5.3900000000000E+00 -5.5658163468224E-01 + 541 5.4000000000000E+00 -5.5555089392050E-01 + 542 5.4100000000000E+00 -5.5452395943853E-01 + 543 5.4200000000000E+00 -5.5350080313175E-01 + 544 5.4300000000000E+00 -5.5248134013012E-01 + 545 5.4400000000000E+00 -5.5146573921212E-01 + 546 5.4500000000000E+00 -5.5045418308968E-01 + 547 5.4600000000000E+00 -5.4944687023909E-01 + 548 5.4700000000000E+00 -5.4844370752474E-01 + 549 5.4800000000000E+00 -5.4744425961923E-01 + 550 5.4900000000000E+00 -5.4644815372931E-01 + 551 5.5000000000000E+00 -5.4545503046859E-01 + 552 5.5100000000000E+00 -5.4446513801899E-01 + 553 5.5200000000000E+00 -5.4347861835718E-01 + 554 5.5300000000000E+00 -5.4249576056366E-01 + 555 5.5400000000000E+00 -5.4151649835681E-01 + 556 5.5500000000000E+00 -5.4054080508591E-01 + 557 5.5600000000000E+00 -5.3956861805896E-01 + 558 5.5700000000000E+00 -5.3859991077764E-01 + 559 5.5800000000000E+00 -5.3763467829585E-01 + 560 5.5900000000000E+00 -5.3667289962066E-01 + 561 5.6000000000000E+00 -5.3571455509590E-01 + 562 5.6100000000000E+00 -5.3475962530155E-01 + 563 5.6200000000000E+00 -5.3380809255937E-01 + 564 5.6300000000000E+00 -5.3285994139474E-01 + 565 5.6400000000000E+00 -5.3191515276373E-01 + 566 5.6500000000000E+00 -5.3097370863533E-01 + 567 5.6600000000000E+00 -5.3003559116270E-01 + 568 5.6700000000000E+00 -5.2910078271200E-01 + 569 5.6800000000000E+00 -5.2816926585904E-01 + 570 5.6900000000000E+00 -5.2724102324858E-01 + 571 5.7000000000000E+00 -5.2631603764719E-01 + 572 5.7100000000000E+00 -5.2539429194215E-01 + 573 5.7200000000000E+00 -5.2447576914044E-01 + 574 5.7300000000000E+00 -5.2356045236767E-01 + 575 5.7400000000000E+00 -5.2264832486706E-01 + 576 5.7500000000000E+00 -5.2173936999839E-01 + 577 5.7600000000000E+00 -5.2083357123701E-01 + 578 5.7700000000000E+00 -5.1993091217284E-01 + 579 5.7800000000000E+00 -5.1903137650938E-01 + 580 5.7900000000000E+00 -5.1813494806270E-01 + 581 5.8000000000000E+00 -5.1724161076053E-01 + 582 5.8100000000000E+00 -5.1635134864122E-01 + 583 5.8200000000000E+00 -5.1546414585287E-01 + 584 5.8300000000000E+00 -5.1457998665233E-01 + 585 5.8400000000000E+00 -5.1369885540430E-01 + 586 5.8500000000000E+00 -5.1282073658037E-01 + 587 5.8600000000000E+00 -5.1194561475815E-01 + 588 5.8700000000000E+00 -5.1107347462036E-01 + 589 5.8800000000000E+00 -5.1020430095392E-01 + 590 5.8900000000000E+00 -5.0933807864908E-01 + 591 5.9000000000000E+00 -5.0847479269853E-01 + 592 5.9100000000000E+00 -5.0761442819654E-01 + 593 5.9200000000000E+00 -5.0675697033810E-01 + 594 5.9300000000000E+00 -5.0590240441809E-01 + 595 5.9400000000000E+00 -5.0505071583041E-01 + 596 5.9500000000000E+00 -5.0420189006715E-01 + 597 5.9600000000000E+00 -5.0335591271779E-01 + 598 5.9700000000000E+00 -5.0251276946837E-01 + 599 5.9800000000000E+00 -5.0167244610069E-01 + 600 5.9900000000000E+00 -5.0083492849148E-01 + 1 0.0000000000000E+00 1.7279395960699E+00 -2.8544944186137E-12 -3.2818961903209E+00 4.8721007228636E-09 1.7511699882688E+01 + 2 1.0000000000000E-02 1.7277755085569E+00 -3.2816043408479E-02 -3.2810206661771E+00 1.7509264726253E-01 1.7504391709746E+01 + 3 2.0000000000000E-02 1.7272833335637E+00 -6.5614578770270E-02 -3.2783948246224E+00 3.5003912808222E-01 1.7482470752039E+01 + 4 3.0000000000000E-02 1.7264633336563E+00 -9.8378112654101E-02 -3.2740208575596E+00 5.2469343636479E-01 1.7445962547257E+01 + 5 4.0000000000000E-02 1.7253159462011E+00 -1.3108918084313E-01 -3.2679024154750E+00 6.9890988671178E-01 1.7394907182277E+01 + 6 5.0000000000000E-02 1.7238417829997E+00 -1.6373036290264E-01 -3.2600446034375E+00 8.7254327476546E-01 1.7329360778298E+01 + 7 6.0000000000000E-02 1.7220416297787E+00 -1.9628429669857E-01 -3.2504539754862E+00 1.0454490375499E+00 1.7249395490412E+01 + 8 7.0000000000000E-02 1.7199164455342E+00 -2.2873369285270E-01 -3.2391385274152E+00 1.2174834138074E+00 1.7155099507047E+01 + 9 8.0000000000000E-02 1.7174673617326E+00 -2.6106134911744E-01 -3.2261076879614E+00 1.3885035994561E+00 1.7046578534734E+01 + 10 9.0000000000000E-02 1.7146956813672E+00 -2.9325016465516E-01 -3.2113723085159E+00 1.5583679000355E+00 1.6923941467602E+01 + 11 1.0000000000000E-01 1.7116028778738E+00 -3.2528315420610E-01 -3.1949446511539E+00 1.7269358913963E+00 1.6787337233507E+01 + 12 1.1000000000000E-01 1.7081905939044E+00 -3.5714346212935E-01 -3.1768383752049E+00 1.8940685761918E+00 1.6636908220664E+01 + 13 1.2000000000000E-01 1.7044606399612E+00 -3.8881437630184E-01 -3.1570685222802E+00 2.0596285218338E+00 1.6472818769762E+01 + 14 1.3000000000000E-01 1.7004149928927E+00 -4.2027934185997E-01 -3.1356514997952E+00 2.2234800218683E+00 1.6295250445783E+01 + 15 1.4000000000000E-01 1.6960557942533E+00 -4.5152197476912E-01 -3.1126050630123E+00 2.3854892383693E+00 1.6104396271646E+01 + 16 1.5000000000000E-01 1.6913853485275E+00 -4.8252607520624E-01 -3.0879482956304E+00 2.5455243462616E+00 1.5900464125300E+01 + 17 1.6000000000000E-01 1.6864061212222E+00 -5.1327564074121E-01 -3.0617015889424E+00 2.7034556748487E+00 1.5683678271318E+01 + 18 1.7000000000000E-01 1.6811207368274E+00 -5.4375487930266E-01 -3.0338866195867E+00 2.8591558485407E+00 1.5454273855205E+01 + 19 1.8000000000000E-01 1.6755319766489E+00 -5.7394822191450E-01 -3.0045263259302E+00 3.0124999201775E+00 1.5212500663901E+01 + 20 1.9000000000000E-01 1.6696427765145E+00 -6.0384033518952E-01 -2.9736448831054E+00 3.1633655051998E+00 1.4958621318761E+01 + 21 2.0000000000000E-01 1.6634562243569E+00 -6.3341613356669E-01 -2.9412676767408E+00 3.3116329103103E+00 1.4692911643111E+01 + 22 2.1000000000000E-01 1.6569755576755E+00 -6.6266079127954E-01 -2.9074212754135E+00 3.4571852595225E+00 1.4415659163687E+01 + 23 2.2000000000000E-01 1.6502041608793E+00 -6.9155975404264E-01 -2.8721334018672E+00 3.5999086157797E+00 1.4127163916154E+01 + 24 2.3000000000000E-01 1.6431455625152E+00 -7.2009875044444E-01 -2.8354329030273E+00 3.7396920990542E+00 1.3827737408366E+01 + 25 2.4000000000000E-01 1.6358034323836E+00 -7.4826380303420E-01 -2.7973497188556E+00 3.8764280007586E+00 1.3517702277403E+01 + 26 2.5000000000000E-01 1.6281815785446E+00 -7.7604123909205E-01 -2.7579148500858E+00 4.0100118931118E+00 1.3197391992817E+01 + 27 2.6000000000000E-01 1.6202839442182E+00 -8.0341770107078E-01 -2.7171603248804E+00 4.1403427353750E+00 1.2867150372172E+01 + 28 2.7000000000000E-01 1.6121146045816E+00 -8.3038015669916E-01 -2.6751191644536E+00 4.2673229744841E+00 1.2527331138024E+01 + 29 2.8000000000000E-01 1.6036777634678E+00 -8.5691590873639E-01 -2.6318253477047E+00 4.3908586420356E+00 1.2178297364083E+01 + 30 2.9000000000000E-01 1.5949777499675E+00 -8.8301260436818E-01 -2.5873137749091E+00 4.5108594462284E+00 1.1820421195941E+01 + 31 3.0000000000000E-01 1.5860190149399E+00 -9.0865824423522E-01 -2.5416202305121E+00 4.6272388589839E+00 1.1454083180239E+01 + 32 3.1000000000000E-01 1.5768061274340E+00 -9.3384119108526E-01 -2.4947813450764E+00 4.7399141983450E+00 1.1079671910534E+01 + 33 3.2000000000000E-01 1.5673437710265E+00 -9.5855017804073E-01 -2.4468345564295E+00 4.8488067056616E+00 1.0697583388456E+01 + 34 3.3000000000000E-01 1.5576367400778E+00 -9.8277431647396E-01 -2.3978180700645E+00 4.9538416180730E+00 1.0308220652945E+01 + 35 3.4000000000000E-01 1.5476899359121E+00 -1.0065031034829E+00 -2.3477708188424E+00 5.0549482356550E+00 9.9119931742047E+00 + 36 3.5000000000000E-01 1.5375083629243E+00 -1.0297264289606E+00 -2.2967324220495E+00 5.1520599832132E+00 9.5093163632242E+00 + 37 3.6000000000000E-01 1.5270971246186E+00 -1.0524345822522E+00 -2.2447431438611E+00 5.2451144670147E+00 9.1006109783399E+00 + 38 3.7000000000000E-01 1.5164614195822E+00 -1.0746182583942E+00 -2.1918438512667E+00 5.3340535261730E+00 8.6863027433706E+00 + 39 3.8000000000000E-01 1.5056065373991E+00 -1.0962685639295E+00 -2.1380759715071E+00 5.4188232784870E+00 8.2668216161016E+00 + 40 3.9000000000000E-01 1.4945378545077E+00 -1.1173770222961E+00 -2.0834814490801E+00 5.4993741610460E+00 7.8426013670494E+00 + 41 4.0000000000000E-01 1.4832608300068E+00 -1.1379355787824E+00 -2.0281027023681E+00 5.5756609652080E+00 7.4140790115376E+00 + 42 4.1000000000000E-01 1.4717810014139E+00 -1.1579366050482E+00 -1.9719825799427E+00 5.6476428662860E+00 6.9816942233095E+00 + 43 4.2000000000000E-01 1.4601039803811E+00 -1.1773729032069E+00 -1.9151643166005E+00 5.7152834474953E+00 6.5458888249862E+00 + 44 4.3000000000000E-01 1.4482354483714E+00 -1.1962377094669E+00 -1.8576914891863E+00 5.7785507186540E+00 6.1071062157007E+00 + 45 4.4000000000000E-01 1.4361811523020E+00 -1.2145246973307E+00 -1.7996079722571E+00 5.8374171291549E+00 5.6657908228483E+00 + 46 4.5000000000000E-01 1.4239469001567E+00 -1.2322279803499E+00 -1.7409578936446E+00 5.8918595755597E+00 5.2223875580362E+00 + 47 4.6000000000000E-01 1.4115385565741E+00 -1.2493421144351E+00 -1.6817855899675E+00 5.9418594036977E+00 4.7773412707912E+00 + 48 4.7000000000000E-01 1.3989620384136E+00 -1.2658620997221E+00 -1.6221355621524E+00 5.9874024052428E+00 4.3310962046385E+00 + 49 4.8000000000000E-01 1.3862233103060E+00 -1.2817833819920E+00 -1.5620524310140E+00 6.0284788088792E+00 3.8840954223128E+00 + 50 4.9000000000000E-01 1.3733283801921E+00 -1.2971018536492E+00 -1.5015808929521E+00 6.0650832661451E+00 3.4367803236764E+00 + 51 5.0000000000000E-01 1.3602832948529E+00 -1.3118138542556E+00 -1.4407656758161E+00 6.0972148318380E+00 2.9895900831753E+00 + 52 5.1000000000000E-01 1.3470941354375E+00 -1.3259161706261E+00 -1.3796514949930E+00 6.1248769391393E+00 2.5429611242470E+00 + 53 5.2000000000000E-01 1.3337670129917E+00 -1.3394060364851E+00 -1.3182830097690E+00 6.1480773694992E+00 2.0973265938049E+00 + 54 5.3000000000000E-01 1.3203080639927E+00 -1.3522811316889E+00 -1.2567047800190E+00 6.1668282174819E+00 1.6531158654887E+00 + 55 5.4000000000000E-01 1.3067234458934E+00 -1.3645395810161E+00 -1.1949612232730E+00 6.1811458502961E+00 1.2107540221068E+00 + 56 5.5000000000000E-01 1.2930193326808E+00 -1.3761799525318E+00 -1.1330965722126E+00 6.1910508624784E+00 7.7066136574198E-01 + 57 5.6000000000000E-01 1.2792019104533E+00 -1.3872012555285E+00 -1.0711548326448E+00 6.1965680256637E+00 3.3325292936187E-01 + 58 5.7000000000000E-01 1.2652773730202E+00 -1.3976029380489E+00 -1.0091797420022E+00 6.1977262334246E+00 -1.0106200833082E-01 + 59 5.8000000000000E-01 1.2512519175289E+00 -1.4073848839976E+00 -9.4721472841945E-01 6.1945584414940E+00 -5.3188037528942E-01 + 60 5.9000000000000E-01 1.2371317401216E+00 -1.4165474098458E+00 -8.8530287042991E-01 6.1871016032682E+00 -9.5880577093825E-01 + 61 6.0000000000000E-01 1.2229230316284E+00 -1.4250912609367E+00 -8.2348685732928E-01 6.1753966009860E+00 -1.3814489224585E+00 + 62 6.1000000000000E-01 1.2086319732984E+00 -1.4330176073976E+00 -7.6180895025108E-01 6.1594881723278E+00 -1.7994280812987E+00 + 63 6.2000000000000E-01 1.1942647325739E+00 -1.4403280396671E+00 -7.0031094399615E-01 6.1394248328618E+00 -2.2123694705289E+00 + 64 6.3000000000000E-01 1.1798274589116E+00 -1.4470245636440E+00 -6.3903412965832E-01 6.1152587944368E+00 -2.6199076885853E+00 + 65 6.4000000000000E-01 1.1653262796532E+00 -1.4531095954668E+00 -5.7801925808727E-01 6.0870458794464E+00 -3.0216860898588E+00 + 66 6.5000000000000E-01 1.1507672959511E+00 -1.4585859559326E+00 -5.1730650422703E-01 6.0548454314145E+00 -3.4173571651555E+00 + 67 6.6000000000000E-01 1.1361565787509E+00 -1.4634568645630E+00 -4.5693543236810E-01 6.0187202216805E+00 -3.8065829076372E+00 + 68 6.7000000000000E-01 1.1215001648356E+00 -1.4677259333281E+00 -3.9694496234965E-01 5.9787363527831E+00 -4.1890351445171E+00 + 69 6.8000000000000E-01 1.1068040529333E+00 -1.4713971600368E+00 -3.3737333674552E-01 5.9349631582571E+00 -4.5643958926217E+00 + 70 6.9000000000000E-01 1.0920741998939E+00 -1.4744749214049E+00 -2.7825808906830E-01 5.8874730992986E+00 -4.9323576736961E+00 + 71 7.0000000000000E-01 1.0773165169356E+00 -1.4769639658092E+00 -2.1963601302277E-01 5.8363416583828E+00 -5.2926237660310E+00 + 72 7.1000000000000E-01 1.0625368659656E+00 -1.4788694057403E+00 -1.6154313283743E-01 5.7816472298363E+00 -5.6449085232896E+00 + 73 7.2000000000000E-01 1.0477410559785E+00 -1.4801967099645E+00 -1.0401467470301E-01 5.7234710078456E+00 -5.9889376790462E+00 + 74 7.3000000000000E-01 1.0329348395333E+00 -1.4809516954049E+00 -4.7085039345803E-02 5.6618968718977E+00 -6.3244485094091E+00 + 75 7.4000000000000E-01 1.0181239093141E+00 -1.4811405187547E+00 9.2122242422278E-03 5.5970112696987E+00 -6.6511901195538E+00 + 76 7.5000000000000E-01 1.0033138947750E+00 -1.4807696678333E+00 6.4844443891162E-02 5.5289030979441E+00 -6.9689236321907E+00 + 77 7.6000000000000E-01 9.8851035887298E-01 -1.4798459526975E+00 1.1977984813874E-01 5.4576635810775E+00 -7.2774223802209E+00 + 78 7.7000000000000E-01 9.7371879489156E-01 -1.4783764965205E+00 1.7398758889481E-01 5.3833861482684E+00 -7.5764721407313E+00 + 79 7.8000000000000E-01 9.5894462335558E-01 -1.4763687262495E+00 2.2743776286438E-01 5.3061663086042E+00 -7.8658712082941E+00 + 80 7.9000000000000E-01 9.4419318904126E-01 -1.4738303630563E+00 2.8010143171668E-01 5.2261015247688E+00 -8.1454305398395E+00 + 81 8.0000000000000E-01 9.2946975808253E-01 -1.4707694125917E+00 3.3195064098631E-01 5.1432910856033E+00 -8.4149739757050E+00 + 82 8.1000000000000E-01 9.1477951517570E-01 -1.4671941550582E+00 3.8295843768987E-01 5.0578359771631E+00 -8.6743382313085E+00 + 83 8.2000000000000E-01 9.0012756088432E-01 -1.4631131351118E+00 4.3309888665423E-01 4.9698387538315E+00 -8.9233730568343E+00 + 84 8.3000000000000E-01 8.8551890904575E-01 -1.4585351516083E+00 4.8234708554104E-01 4.8794034065229E+00 -9.1619412132101E+00 + 85 8.4000000000000E-01 8.7095848428107E-01 -1.4534692472049E+00 5.3067917856884E-01 4.7866352337446E+00 -9.3899186074867E+00 + 86 8.5000000000000E-01 8.5645111960962E-01 -1.4479246978315E+00 5.7807236892071E-01 4.6916407075889E+00 -9.6071943195423E+00 + 87 8.6000000000000E-01 8.4200155416937E-01 -1.4419110020446E+00 6.2450492983877E-01 4.5945273459587E+00 -9.8136707386755E+00 + 88 8.7000000000000E-01 8.2761443104434E-01 -1.4354378702769E+00 6.6995621439617E-01 4.4954035774760E+00 -1.0009262901382E+01 + 89 8.8000000000000E-01 8.1329429520000E-01 -1.4285152139951E+00 7.1440666397205E-01 4.3943786107946E+00 -1.0193899142129E+01 + 90 8.9000000000000E-01 7.9904559152745E-01 -1.4211531347803E+00 7.5783781539448E-01 4.2915622981341E+00 -1.0367522834581E+01 + 91 9.0000000000000E-01 7.8487266299715E-01 -1.4133619133432E+00 8.0023230676437E-01 4.1870650464358E+00 -1.0530087566461E+01 + 92 9.1000000000000E-01 7.7077974892275E-01 -1.4051519984884E+00 8.4157388206348E-01 4.0809976072299E+00 -1.0681548881640E+01 + 93 9.2000000000000E-01 7.5677098333560E-01 -1.3965339960368E+00 8.8184739464459E-01 3.9734709029555E+00 -1.0821926828825E+01 + 94 9.3000000000000E-01 7.4285039346990E-01 -1.3875186577210E+00 9.2103880763720E-01 3.8645963250505E+00 -1.0951152913728E+01 + 95 9.4000000000000E-01 7.2902189835932E-01 -1.3781168700829E+00 9.5913519772468E-01 3.7544848299174E+00 -1.1069286307147E+01 + 96 9.5000000000000E-01 7.1528930754442E-01 -1.3683396433438E+00 9.9612475156787E-01 3.6432475495151E+00 -1.1176322110320E+01 + 97 9.6000000000000E-01 7.0165631989138E-01 -1.3581981003080E+00 1.0319967654119E+00 3.5309952686164E+00 -1.1272293267489E+01 + 98 9.7000000000000E-01 6.8812652252161E-01 -1.3477034652830E+00 1.0667416417776E+00 3.4178384220881E+00 -1.1357243505118E+01 + 99 9.8000000000000E-01 6.7470338985195E-01 -1.3368670530374E+00 1.1003508851838E+00 3.3038869543487E+00 -1.1431227537555E+01 + 100 9.9000000000000E-01 6.6139028274509E-01 -1.3257002578068E+00 1.1328170966729E+00 3.1892502052820E+00 -1.1494311763554E+01 + 101 1.0000000000000E+00 6.4819044776961E-01 -1.3142145423609E+00 1.1641339671719E+00 3.0740367928508E+00 -1.1546574204920E+01 + 102 1.0100000000000E+00 6.3510701656899E-01 -1.3024214271426E+00 1.1942962696929E+00 2.9583544977009E+00 -1.1588104089860E+01 + 103 1.0200000000000E+00 6.2214300533889E-01 -1.2903324794911E+00 1.2232998504103E+00 2.8423101526091E+00 -1.1619001844513E+01 + 104 1.0300000000000E+00 6.0930131441162E-01 -1.2779593029596E+00 1.2511416186225E+00 2.7260095319525E+00 -1.1639378615051E+01 + 105 1.0400000000000E+00 5.9658472794701E-01 -1.2653135267382E+00 1.2778195356378E+00 2.6095572455443E+00 -1.1649356149699E+01 + 106 1.0500000000000E+00 5.8399591372846E-01 -1.2524067951944E+00 1.3033326026028E+00 2.4930566342153E+00 -1.1649066404820E+01 + 107 1.0600000000000E+00 5.7153742306290E-01 -1.2392507575395E+00 1.3276808473051E+00 2.3766096685538E+00 -1.1638651471065E+01 + 108 1.0700000000000E+00 5.5921169078346E-01 -1.2258570576330E+00 1.3508653099777E+00 2.2603168544346E+00 -1.1618263283659E+01 + 109 1.0800000000000E+00 5.4702103535342E-01 -1.2122373239308E+00 1.3728880281398E+00 2.1442771165580E+00 -1.1588060844411E+01 + 110 1.0900000000000E+00 5.3496765906973E-01 -1.1984031595967E+00 1.3937520205356E+00 2.0285877672565E+00 -1.1548219893297E+01 + 111 1.1000000000000E+00 5.2305364836484E-01 -1.1843661327693E+00 1.4134612698670E+00 1.9133442963182E+00 -1.1498909010785E+01 + 112 1.1100000000000E+00 5.1128097420478E-01 -1.1701377670143E+00 1.4320207055856E+00 1.7986404802786E+00 -1.1440327876889E+01 + 113 1.1200000000000E+00 4.9965149258191E-01 -1.1557295319490E+00 1.4494361842212E+00 1.6845680321300E+00 -1.1372661958010E+01 + 114 1.1300000000000E+00 4.8816694510050E-01 -1.1411528340692E+00 1.4657144706643E+00 1.5712168385768E+00 -1.1296116805013E+01 + 115 1.1400000000000E+00 4.7682895965296E-01 -1.1264190077636E+00 1.4808632176305E+00 1.4586745707864E+00 -1.1210908214324E+01 + 116 1.1500000000000E+00 4.6563905118500E-01 -1.1115393065453E+00 1.4948909442409E+00 1.3470268756449E+00 -1.1117242067889E+01 + 117 1.1600000000000E+00 4.5459862254732E-01 -1.0965248944890E+00 1.5078070151649E+00 1.2363571162007E+00 -1.1015356972754E+01 + 118 1.1700000000000E+00 4.4370896543191E-01 -1.0813868378945E+00 1.5196216170896E+00 1.1267464360975E+00 -1.0905465779494E+01 + 119 1.1800000000000E+00 4.3297126139054E-01 -1.0661360971731E+00 1.5303457370680E+00 1.0182736316360E+00 -1.0787822805749E+01 + 120 1.1900000000000E+00 4.2238658293323E-01 -1.0507835189688E+00 1.5399911374800E+00 9.1101507741148E-01 -1.0662653284315E+01 + 121 1.2000000000000E+00 4.1195589470432E-01 -1.0353398285201E+00 1.5485703331655E+00 8.0504480074865E-01 -1.0530212930972E+01 + 122 1.2100000000000E+00 4.0168005473375E-01 -1.0198156222595E+00 1.5560965660613E+00 7.0043421527403E-01 -1.0390753382382E+01 + 123 1.2200000000000E+00 3.9155981576101E-01 -1.0042213606706E+00 1.5625837800369E+00 5.9725231150222E-01 -1.0244521978801E+01 + 124 1.2300000000000E+00 3.8159582662935E-01 -9.8856736139100E-01 1.5680465960173E+00 4.9556543859736E-01 -1.0091790335811E+01 + 125 1.2400000000000E+00 3.7178863374764E-01 -9.7286379257650E-01 1.5725002850262E+00 3.9543734522005E-01 -9.9328088937378E+00 + 126 1.2500000000000E+00 3.6213868261726E-01 -9.5712066652710E-01 1.5759607429574E+00 2.9692916957534E-01 -9.7678538373085E+00 + 127 1.2600000000000E+00 3.5264631942145E-01 -9.4134783357364E-01 1.5784444630683E+00 2.0009930248142E-01 -9.5971893395287E+00 + 128 1.2700000000000E+00 3.4331179267444E-01 -9.2555497623816E-01 1.5799685095823E+00 1.0500351390851E-01 -9.4210855645841E+00 + 129 1.2800000000000E+00 3.3413525492763E-01 -9.0975160365794E-01 1.5805504905402E+00 1.1694790882204E-02 -9.2398216434649E+00 + 130 1.2900000000000E+00 3.2511676453016E-01 -8.9394704628639E-01 1.5802085300942E+00 -7.9776613450617E-02 -9.0536663075544E+00 + 131 1.3000000000000E+00 3.1625628744110E-01 -8.7815045086801E-01 1.5789612414529E+00 -1.6936316000394E-01 -8.8628984284406E+00 + 132 1.3100000000000E+00 3.0755369909055E-01 -8.6237077568464E-01 1.5768276990792E+00 -2.5702014124578E-01 -8.6677980463722E+00 + 133 1.3200000000000E+00 2.9900878628686E-01 -8.4661678608478E-01 1.5738274107364E+00 -3.4270558371076E-01 -8.4686367313098E+00 + 134 1.3300000000000E+00 2.9062124916715E-01 -8.3089705028592E-01 1.5699802901989E+00 -4.2638028136257E-01 -8.2656969360440E+00 + 135 1.3400000000000E+00 2.8239070318848E-01 -8.1521993545469E-01 1.5653066291555E+00 -5.0800785589430E-01 -8.0592566979542E+00 + 136 1.3500000000000E+00 2.7431668115677E-01 -7.9959360406806E-01 1.5598270693172E+00 -5.8755465191348E-01 -7.8495880230315E+00 + 137 1.3600000000000E+00 2.6639863529074E-01 -7.8402601054848E-01 1.5535625752552E+00 -6.6498979984012E-01 -7.6369737946392E+00 + 138 1.3700000000000E+00 2.5863593931817E-01 -7.6852489817640E-01 1.5465344060915E+00 -7.4028520552395E-01 -7.4216832808524E+00 + 139 1.3800000000000E+00 2.5102789060154E-01 -7.5309779628099E-01 1.5387640886161E+00 -8.1341546454504E-01 -7.2039922216271E+00 + 140 1.3900000000000E+00 2.4357371229050E-01 -7.3775201769940E-01 1.5302733896451E+00 -8.8435795889309E-01 -6.9841737079840E+00 + 141 1.4000000000000E+00 2.3627255549833E-01 -7.2249465651495E-01 1.5210842888158E+00 -9.5309273022518E-01 -6.7624926436418E+00 + 142 1.4100000000000E+00 2.2912350149968E-01 -7.0733258606074E-01 1.5112189519964E+00 -1.0196025029387E+00 -6.5392187748928E+00 + 143 1.4200000000000E+00 2.2212556394691E-01 -6.9227245719243E-01 1.5006997043783E+00 -1.0838726769096E+00 -6.3146161476731E+00 + 144 1.4300000000000E+00 2.1527769110243E-01 -6.7732069682738E-01 1.4895490040600E+00 -1.1458912560944E+00 -6.0889426277615E+00 + 145 1.4400000000000E+00 2.0857876808426E-01 -6.6248350674522E-01 1.4777894162423E+00 -1.2056488256982E+00 -5.8624577960781E+00 + 146 1.4500000000000E+00 2.0202761912235E-01 -6.4776686264577E-01 1.4654435873009E+00 -1.2631385519135E+00 -5.6354147625563E+00 + 147 1.4600000000000E+00 1.9562300982300E-01 -6.3317651346561E-01 1.4525342194549E+00 -1.3183560860036E+00 -5.4080611939798E+00 + 148 1.4700000000000E+00 1.8936364943888E-01 -6.1871798094260E-01 1.4390840460230E+00 -1.3712995684193E+00 -5.1806451545129E+00 + 149 1.4800000000000E+00 1.8324819314215E-01 -6.0439655942980E-01 1.4251158065945E+00 -1.4219695777781E+00 -4.9534056397449E+00 + 150 1.4900000000000E+00 1.7727524429823E-01 -5.9021731595271E-01 1.4106522231694E+00 -1.4703690548724E+00 -4.7265780535847E+00 + 151 1.5000000000000E+00 1.7144335673779E-01 -5.7618509050313E-01 1.3957159765599E+00 -1.5165032895026E+00 -4.5003954738717E+00 + 152 1.5100000000000E+00 1.6575103702466E-01 -5.6230449656774E-01 1.3803296831556E+00 -1.5603798656429E+00 -4.2750830686398E+00 + 153 1.5200000000000E+00 1.6019674671724E-01 -5.4857992188581E-01 1.3645158723518E+00 -1.6020085829936E+00 -4.0508601522995E+00 + 154 1.5300000000000E+00 1.5477890462131E-01 -5.3501552942908E-01 1.3482969646523E+00 -1.6414014243779E+00 -3.8279437317714E+00 + 155 1.5400000000000E+00 1.4949588903185E-01 -5.2161525859917E-01 1.3316952499524E+00 -1.6785725079989E+00 -3.6065422312265E+00 + 156 1.5500000000000E+00 1.4434603996188E-01 -5.0838282663932E-01 1.3147328667053E+00 -1.7135379947372E+00 -3.3868582455562E+00 + 157 1.5600000000000E+00 1.3932766135615E-01 -4.9532173024962E-01 1.2974317816707E+00 -1.7463160622392E+00 -3.1690908438398E+00 + 158 1.5700000000000E+00 1.3443902328762E-01 -4.8243524740454E-01 1.2798137699874E+00 -1.7769268344439E+00 -2.9534301002464E+00 + 159 1.5800000000000E+00 1.2967836413483E-01 -4.6972643936462E-01 1.2619003962018E+00 -1.8053923012996E+00 -2.7400602322619E+00 + 160 1.5900000000000E+00 1.2504389273822E-01 -4.5719815287497E-01 1.2437129958022E+00 -1.8317362741375E+00 -2.5291606641850E+00 + 161 1.6000000000000E+00 1.2053379053347E-01 -4.4485302254602E-01 1.2252726573224E+00 -1.8559843222063E+00 -2.3209031805689E+00 + 162 1.6100000000000E+00 1.1614621366030E-01 -4.3269347340955E-01 1.2066002051333E+00 -1.8781636917281E+00 -2.1154516393961E+00 + 163 1.6200000000000E+00 1.1187929504468E-01 -4.2072172364317E-01 1.1877161830693E+00 -1.8983032382666E+00 -1.9129648439998E+00 + 164 1.6300000000000E+00 1.0773114645315E-01 -4.0893978745490E-01 1.1686408385513E+00 -1.9164333791725E+00 -1.7135950230295E+00 + 165 1.6400000000000E+00 1.0369986051739E-01 -3.9734947812468E-01 1.1493941073515E+00 -1.9325860075445E+00 -1.5174855937012E+00 + 166 1.6500000000000E+00 9.9783512727693E-02 -3.8595241119286E-01 1.1299955992759E+00 -1.9467944177431E+00 -1.3247739148143E+00 + 167 1.6600000000000E+00 9.5980163393853E-02 -3.7475000778913E-01 1.1104645843960E+00 -1.9590932503015E+00 -1.1355913650084E+00 + 168 1.6700000000000E+00 9.2287859572027E-02 -3.6374349809608E-01 1.0908199799463E+00 -1.9695184200519E+00 -9.5006110350307E-01 + 169 1.6800000000000E+00 8.8704636956375E-02 -3.5293392493987E-01 1.0710803379786E+00 -1.9781070323778E+00 -7.6829855044162E-01 + 170 1.6900000000000E+00 8.5228521734165E-02 -3.4232214750048E-01 1.0512638338379E+00 -1.9848973176281E+00 -5.9041374362981E-01 + 171 1.7000000000000E+00 8.1857532403220E-02 -3.3190884513384E-01 1.0313882551623E+00 -1.9899285751245E+00 -4.1650912627035E-01 + 172 1.7100000000000E+00 7.8589681550589E-02 -3.2169452130135E-01 1.0114709916086E+00 -1.9932410813144E+00 -2.4667854087827E-01 + 173 1.7200000000000E+00 7.5422977591439E-02 -3.1167950759703E-01 9.9152902551215E-01 -1.9948760221004E+00 -8.1010574128590E-02 + 174 1.7300000000000E+00 7.2355426467216E-02 -3.0186396786518E-01 9.7157892299543E-01 -1.9948754402146E+00 8.0413336219593E-02 + 175 1.7400000000000E+00 6.9385033302185E-02 -2.9224790240445E-01 9.5163682582611E-01 -1.9932821464075E+00 2.3752021007458E-01 + 176 1.7500000000000E+00 6.6509804017551E-02 -2.8283115224812E-01 9.3171844414450E-01 -1.9901396501941E+00 3.9024311019480E-01 + 177 1.7600000000000E+00 6.3727746902412E-02 -2.7361340351444E-01 9.1183904972685E-01 -1.9854921010081E+00 5.3852108581115E-01 + 178 1.7700000000000E+00 6.1036874140891E-02 -2.6459419182126E-01 8.9201346995624E-01 -1.9793842196507E+00 6.8230198375055E-01 + 179 1.7800000000000E+00 5.8435203294826E-02 -2.5577290675696E-01 8.7225608247849E-01 -1.9718612082262E+00 8.2153920065807E-01 + 180 1.7900000000000E+00 5.5920758741501E-02 -2.4714879640142E-01 8.5258081075587E-01 -1.9629687185842E+00 9.5619137756025E-01 + 181 1.8000000000000E+00 5.3491573065949E-02 -2.3872097188814E-01 8.3300111970085E-01 -1.9527527643004E+00 1.0862288868981E+00 + 182 1.8100000000000E+00 5.1145688407437E-02 -2.3048841200836E-01 8.1353001278551E-01 -1.9412596192681E+00 1.2116235468230E+00 + 183 1.8200000000000E+00 4.8881157759756E-02 -2.2244996783547E-01 7.9418002940926E-01 -1.9285358493842E+00 1.3323507581198E+00 + 184 1.8300000000000E+00 4.6696046225181E-02 -2.1460436738102E-01 7.7496324212259E-01 -1.9146281933004E+00 1.4484016069627E+00 + 185 1.8400000000000E+00 4.4588432221699E-02 -2.0695022027038E-01 7.5589125590189E-01 -1.8995834260721E+00 1.5597708154162E+00 + 186 1.8500000000000E+00 4.2556408643479E-02 -1.9948602241731E-01 7.3697520776022E-01 -1.8834484074497E+00 1.6664502961615E+00 + 187 1.8600000000000E+00 4.0598083974621E-02 -1.9221016070966E-01 7.1822576560090E-01 -1.8662700375382E+00 1.7684446579602E+00 + 188 1.8700000000000E+00 3.8711583355897E-02 -1.8512091770152E-01 6.9965312892465E-01 -1.8480950867808E+00 1.8657680212233E+00 + 189 1.8800000000000E+00 3.6895049604747E-02 -1.7821647628587E-01 6.8126703027991E-01 -1.8289702035551E+00 1.9584334101200E+00 + 190 1.8900000000000E+00 3.5146644188525E-02 -1.7149492436197E-01 6.6307673631274E-01 -1.8089418767955E+00 2.0464613774133E+00 + 191 1.9000000000000E+00 3.3464548151192E-02 -1.6495425948253E-01 6.4509105005639E-01 -1.7880563454688E+00 2.1298788979036E+00 + 192 1.9100000000000E+00 3.1846962993640E-02 -1.5859239347738E-01 6.2731831353310E-01 -1.7663595635695E+00 2.2087170555042E+00 + 193 1.9200000000000E+00 3.0292111507914E-02 -1.5240715704846E-01 6.0976641085351E-01 -1.7438971482904E+00 2.2830121929708E+00 + 194 1.9300000000000E+00 2.8798238565660E-02 -1.4639630433116E-01 5.9244277187506E-01 -1.7207143257823E+00 2.3528057146223E+00 + 195 1.9400000000000E+00 2.7363611861144E-02 -1.4055751741655E-01 5.7535437633399E-01 -1.6968558878225E+00 2.4181432123083E+00 + 196 1.9500000000000E+00 2.5986522609259E-02 -1.3488841083007E-01 5.5850775839970E-01 -1.6723661479860E+00 2.4790748932676E+00 + 197 1.9600000000000E+00 2.4665286198991E-02 -1.2938653596269E-01 5.4190901169121E-01 -1.6472888939771E+00 2.5356555236391E+00 + 198 1.9700000000000E+00 2.3398242802821E-02 -1.2404938544920E-01 5.2556379476475E-01 -1.6216673458709E+00 2.5879437882615E+00 + 199 1.9800000000000E+00 2.2183757942631E-02 -1.1887439748990E-01 5.0947733696665E-01 -1.5955441181130E+00 2.6360021933676E+00 + 200 1.9900000000000E+00 2.1020223012692E-02 -1.1385896011180E-01 4.9365444469078E-01 -1.5689611807963E+00 2.6798970716035E+00 + 201 2.0000000000000E+00 1.9906055760358E-02 -1.0900041536524E-01 4.7809950800846E-01 -1.5419598221119E+00 2.7196984305048E+00 + 202 2.0100000000000E+00 1.8839700725129E-02 -1.0429606345245E-01 4.6281650766518E-01 -1.5145806131593E+00 2.7554796227605E+00 + 203 2.0200000000000E+00 1.7819629636791E-02 -9.9743166784438E-02 4.4780902241846E-01 -1.4868633757853E+00 2.7873170728304E+00 + 204 2.0300000000000E+00 1.6844341773353E-02 -9.5338953962790E-02 4.3308023667673E-01 -1.4588471529821E+00 2.8152902148469E+00 + 205 2.0400000000000E+00 1.5912364279554E-02 -9.1080623683866E-02 4.1863294843850E-01 -1.4305701782349E+00 2.8394814254095E+00 + 206 2.0500000000000E+00 1.5022252446731E-02 -8.6965348561842E-02 4.0446957753356E-01 -1.4020698479371E+00 2.8599756882697E+00 + 207 2.0600000000000E+00 1.4172589954875E-02 -8.2990278868151E-02 3.9059217411667E-01 -1.3733826967457E+00 2.8768603438530E+00 + 208 2.0700000000000E+00 1.3361989077717E-02 -7.9152546184770E-02 3.7700242739954E-01 -1.3445443746888E+00 2.8902249706888E+00 + 209 2.0800000000000E+00 1.2589090851725E-02 -7.5449266969028E-02 3.6370167461050E-01 -1.3155896252296E+00 2.9001612826716E+00 + 210 2.0900000000000E+00 1.1852565209902E-02 -7.1877546027777E-02 3.5069091015947E-01 -1.2865522647810E+00 2.9067629355327E+00 + 211 2.1000000000000E+00 1.1151111081309E-02 -6.8434479898925E-02 3.3797079500573E-01 -1.2574651646849E+00 2.9101252037201E+00 + 212 2.1100000000000E+00 1.0483456457232E-02 -6.5117160138399E-02 3.2554166618393E-01 -1.2283602362454E+00 2.9103448362263E+00 + 213 2.1200000000000E+00 9.8483584249774E-03 -6.1922676511149E-02 3.1340354647579E-01 -1.1992684163227E+00 2.9075199857132E+00 + 214 2.1300000000000E+00 9.2446031702210E-03 -5.8848120084760E-02 3.0155615422188E-01 -1.1702196536358E+00 2.9017500485710E+00 + 215 2.1400000000000E+00 8.6710059489323E-03 -5.5890586224235E-02 2.8999891326588E-01 -1.1412428981242E+00 2.8931353148545E+00 + 216 2.1500000000000E+00 8.1264110298397E-03 -5.3047177486877E-02 2.7873096297776E-01 -1.1123660930342E+00 2.8817768744654E+00 + 217 2.1600000000000E+00 7.6096916084515E-03 -5.0315006416576E-02 2.6775116836126E-01 -1.0836161670318E+00 2.8677765267102E+00 + 218 2.1700000000000E+00 7.1197496936417E-03 -4.7691198236638E-02 2.5705813023339E-01 -1.0550190278274E+00 2.8512365997552E+00 + 219 2.1800000000000E+00 6.6555159678170E-03 -4.5172893440502E-02 2.4665019545743E-01 -1.0265995583273E+00 2.8322596933625E+00 + 220 2.1900000000000E+00 6.2159496216885E-03 -4.2757250280019E-02 2.3652546719919E-01 -9.9838161468831E-01 2.8109485603194E+00 + 221 2.2000000000000E+00 5.8000381646738E-03 -4.0441447151059E-02 2.2668181520193E-01 -9.7038802519725E-01 2.7874059947800E+00 + 222 2.2100000000000E+00 5.4067972119572E-03 -3.8222684876344E-02 2.1711688606480E-01 -9.4264059058075E-01 2.7617346832142E+00 + 223 2.2200000000000E+00 5.0352702492347E-03 -3.6098188885532E-02 2.0782811350969E-01 -9.1516008598389E-01 2.7340370250974E+00 + 224 2.2300000000000E+00 4.6845283761723E-03 -3.4065211292781E-02 1.9881272862072E-01 -8.8796626466533E-01 2.7044149719760E+00 + 225 2.2400000000000E+00 4.3536700295986E-03 -3.2121032872090E-02 1.9006777003791E-01 -8.6107786310159E-01 2.6729699200657E+00 + 226 2.2500000000000E+00 4.0418206874539E-03 -3.0262964931009E-02 1.8159009409547E-01 -8.3451260707390E-01 2.6398025947742E+00 + 227 2.2600000000000E+00 3.7481325545072E-03 -2.8488351083284E-02 1.7337638489284E-01 -8.0828721896150E-01 2.6050129146658E+00 + 228 2.2700000000000E+00 3.4717842308493E-03 -2.6794568921173E-02 1.6542316428713E-01 -7.8241742668359E-01 2.5686998293871E+00 + 229 2.2800000000000E+00 3.2119803641614E-03 -2.5179031588304E-02 1.5772680178585E-01 -7.5691797394983E-01 2.5309612243674E+00 + 230 2.2900000000000E+00 2.9679512867472E-03 -2.3639189254148E-02 1.5028352433441E-01 -7.3180263136371E-01 2.4918938233324E+00 + 231 2.3000000000000E+00 2.7389526383080E-03 -2.2172530491189E-02 1.4308942598782E-01 -7.0708420847835E-01 2.4515930792301E+00 + 232 2.3100000000000E+00 2.5242649754274E-03 -2.0776583555984E-02 1.3614047745572E-01 -6.8277456725020E-01 2.4101530443789E+00 + 233 2.3200000000000E+00 2.3231933687214E-03 -1.9448917575476E-02 1.2943253550612E-01 -6.5888463651110E-01 2.3676662780044E+00 + 234 2.3300000000000E+00 2.1350669885921E-03 -1.8187143640007E-02 1.2296135222047E-01 -6.3542442732833E-01 2.3242237618682E+00 + 235 2.3400000000000E+00 1.9592386805112E-03 -1.6988915804565E-02 1.1672258409159E-01 -6.1240304917153E-01 2.2799148164707E+00 + 236 2.3500000000000E+00 1.7950845307437E-03 -1.5851931999866E-02 1.1071180095470E-01 -5.8982872698591E-01 2.2348270129303E+00 + 237 2.3600000000000E+00 1.6420034234052E-03 -1.4773934855003E-02 1.0492449474384E-01 -5.6770881910741E-01 2.1890460885211E+00 + 238 2.3700000000000E+00 1.4994165897265E-03 -1.3752712433434E-02 9.9356088065226E-02 -5.4604983596989E-01 2.1426558710378E+00 + 239 2.3800000000000E+00 1.3667671503830E-03 -1.2786098884187E-02 9.4001942579449E-02 -5.2485745956639E-01 2.0957382178721E+00 + 240 2.3900000000000E+00 1.2435196517301E-03 -1.1871975010221E-02 8.8857367186402E-02 -5.0413656339814E-01 2.0483729576790E+00 + 241 2.4000000000000E+00 1.1291595967604E-03 -1.1008268755958E-02 8.3917626007640E-02 -4.8389123306828E-01 2.0006378299697E+00 + 242 2.4100000000000E+00 1.0231929715781E-03 -1.0192955616015E-02 7.9177946160504E-02 -4.6412478749078E-01 1.9526084218751E+00 + 243 2.4200000000000E+00 9.2514576817581E-04 -9.4240589672737E-03 7.4633525315895E-02 -4.4483980066188E-01 1.9043581268415E+00 + 244 2.4300000000000E+00 8.3456350426317E-04 -8.6996503264653E-03 7.0279539037285E-02 -4.2603812378471E-01 1.8559581053637E+00 + 245 2.4400000000000E+00 7.5101074088066E-04 -8.0178495354843E-03 6.6111147896500E-02 -4.0772090775039E-01 1.8074772486374E+00 + 246 2.4500000000000E+00 6.7407059851474E-04 -7.3768248766636E-03 6.2123504362797E-02 -3.8988862606300E-01 1.7589821388302E+00 + 247 2.4600000000000E+00 6.0334427240186E-04 -6.7747931203178E-03 5.8311759460634E-02 -3.7254109806876E-01 1.7105370211959E+00 + 248 2.4700000000000E+00 5.3845054768284E-04 -6.2100195068755E-03 5.4671069193920E-02 -3.5567751244125E-01 1.6622037827564E+00 + 249 2.4800000000000E+00 4.7902531505410E-04 -5.6808176659450E-03 5.1196600734770E-02 -3.3929645084629E-01 1.6140419343717E+00 + 250 2.4900000000000E+00 4.2472108753699E-04 -5.1855494746767E-03 4.7883538374360E-02 -3.2339591178496E-01 1.5661085960805E+00 + 251 2.5000000000000E+00 3.7520651895314E-04 -4.7226248578139E-03 4.4727089234787E-02 -3.0797333456292E-01 1.5184584861135E+00 + 252 2.5100000000000E+00 3.3016592468049E-04 -4.2905015318261E-03 4.1722488740976E-02 -2.9302562333965E-01 1.4711439134446E+00 + 253 2.5200000000000E+00 2.8929880524288E-04 -3.8876846955234E-03 3.8865005851497E-02 -2.7854917123812E-01 1.4242147768838E+00 + 254 2.5300000000000E+00 2.5231937324581E-04 -3.5127266695696E-03 3.6149948048501E-02 -2.6453988443953E-01 1.3777185685088E+00 + 255 2.5400000000000E+00 2.1895608416211E-04 -3.1642264873008E-03 3.3572666086873E-02 -2.5099320619910E-01 1.3317003814595E+00 + 256 2.5500000000000E+00 1.8895117144916E-04 -2.8408294392521E-03 3.1128558503699E-02 -2.3790414080385E-01 1.2862029181630E+00 + 257 2.5600000000000E+00 1.6206018643583E-04 -2.5412265737847E-03 2.8813075888731E-02 -2.2526727741572E-01 1.2412665028959E+00 + 258 2.5700000000000E+00 1.3805154341336E-04 -2.2641541561957E-03 2.6621724916839E-02 -2.1307681377456E-01 1.1969291008124E+00 + 259 2.5800000000000E+00 1.1670607033894E-04 -2.0083930886933E-03 2.4550072144668E-02 -2.0132657967502E-01 1.1532263394476E+00 + 260 2.5900000000000E+00 9.7816565517456E-05 -1.7727682935673E-03 2.2593747573651E-02 -1.9001006021816E-01 1.1101915331483E+00 + 261 2.6000000000000E+00 8.1187360629182E-05 -1.5561480618892E-03 2.0748447981729E-02 -1.7912041882503E-01 1.0678557087812E+00 + 262 2.6100000000000E+00 6.6633890437644E-05 -1.3574433700496E-03 1.9009940026202E-02 -1.6865051995857E-01 1.0262476363267E+00 + 263 2.6200000000000E+00 5.3982269473916E-05 -1.1756071663840E-03 1.7374063121027E-02 -1.5859295152849E-01 9.8539386274447E-01 + 264 2.6300000000000E+00 4.3068876002626E-05 -1.0096336301499E-03 1.5836732091834E-02 -1.4894004693902E-01 9.4531874806289E-01 + 265 2.6400000000000E+00 3.3739943527935E-05 -8.5855740505562E-04 1.4393939612209E-02 -1.3968390676892E-01 9.0604450383849E-01 + 266 2.6500000000000E+00 2.5851160071999E-05 -7.2145280947983E-04 1.3041758425257E-02 -1.3081642005655E-01 8.6759123378856E-01 + 267 2.6600000000000E+00 1.9267275472602E-05 -5.9743302556248E-04 1.1776343354273E-02 -1.2232928516264E-01 8.2997697703508E-01 + 268 2.6700000000000E+00 1.3861716879640E-05 -4.8564926921110E-04 1.0593933107046E-02 -1.1421403019078E-01 7.9321775351712E-01 + 269 2.6800000000000E+00 9.5162126340516E-06 -3.8528994306319E-04 9.4908518782935E-03 -1.0646203294501E-01 7.5732761151340E-01 + 270 2.6900000000000E+00 6.1204247064436E-06 -2.9557977444797E-04 8.4635107548268E-03 -9.9064540399804E-02 7.2231867692369E-01 + 271 2.7000000000000E+00 3.5715898106727E-06 -2.1577894022943E-04 7.5084089286095E-03 -9.2012687670573E-02 6.8820120419921E-01 + 272 2.7100000000000E+00 1.7741693319294E-06 -1.4518218047052E-04 6.6221347226483E-03 -8.5297516468698E-02 6.5498362859397E-01 + 273 2.7200000000000E+00 6.3950817107885E-07 -8.3117902770427E-05 5.8013664349292E-03 -7.8909993024394E-02 6.2267262007281E-01 + 274 2.7300000000000E+00 8.5502571664075E-08 -2.8947279005480E-05 5.0428730059204E-03 -7.2841025466037E-02 5.9127313856731E-01 + 275 2.7400000000000E+00 3.6277025349434E-08 1.7936663694881E-05 4.3435145149897E-03 -6.7081480638155E-02 5.6078849026009E-01 + 276 2.7500000000000E+00 4.2187028044418E-07 5.8109956133464E-05 3.7002425115215E-03 -6.1622200353654E-02 5.3122038483365E-01 + 277 2.7600000000000E+00 1.1779304947142E-06 9.2118602748695E-05 3.1101001863818E-03 -5.6454017070388E-02 5.0256899345871E-01 + 278 2.7700000000000E+00 2.2454195617136E-06 1.2047949821446E-04 2.5702223894963E-03 -5.1567768981605E-02 4.7483300765741E-01 + 279 2.7800000000000E+00 3.5703265870939E-06 1.4368134353045E-04 2.0778354995239E-03 -4.6954314516627E-02 4.4800969875770E-01 + 280 2.7900000000000E+00 5.1033905291551E-06 1.6218556004410E-04 1.6302571514691E-03 -4.2604546243098E-02 4.2209497770143E-01 + 281 2.8000000000000E+00 6.7998319588576E-06 1.7642720008051E-04 1.2248958282871E-03 -3.8509404170294E-02 3.9708345519803E-01 + 282 2.8100000000000E+00 8.6190938988892E-06 1.8681585286050E-04 8.5925032245936E-04 -3.4659888450865E-02 3.7296850205086E-01 + 283 2.8200000000000E+00 1.0524591704802E-05 1.9373654434673E-04 5.3090907357598E-04 -3.1047071476410E-02 3.4974230965327E-01 + 284 2.8300000000000E+00 1.2483471895081E-05 1.9755062994663E-04 2.3754938797210E-04 -2.7662109370121E-02 3.2739595045434E-01 + 285 2.8400000000000E+00 1.4466379879290E-05 1.9859667878442E-04 -2.3063453520238E-05 -2.4496252874168E-02 3.0591943817479E-01 + 286 2.8500000000000E+00 1.6447236476898E-05 1.9719134854331E-04 -2.5307719369041E-04 -2.1540857636756E-02 2.8530178779958E-01 + 287 2.8600000000000E+00 1.8403023130710E-05 1.9363024984240E-04 -4.5455369697839E-04 -1.8787393901863E-02 2.6553107520436E-01 + 288 2.8700000000000E+00 2.0313575716565E-05 1.8818879909490E-04 -6.2947014135322E-04 -1.6227455602923E-02 2.4659449635825E-01 + 289 2.8800000000000E+00 2.2161386807565E-05 1.8112305909434E-04 -7.7972029828242E-04 -1.3852768868892E-02 2.2847842598500E-01 + 290 2.8900000000000E+00 2.3931416291906E-05 1.7267056629172E-04 -9.0711589472648E-04 -1.1655199945754E-02 2.1116847549794E-01 + 291 2.9000000000000E+00 2.5610910184600E-05 1.6305114413361E-04 -1.0133880515431E-03 -9.6267625432406E-03 1.9464955020976E-01 + 292 2.9100000000000E+00 2.7189227503243E-05 1.5246770163579E-04 -1.1001887925010E-03 -7.7596246133254E-03 1.7890590570881E-01 + 293 2.9200000000000E+00 2.8657675054923E-05 1.4110701651014E-04 -1.1690926182031E-03 -6.0461145689171E-03 1.6392120333558E-01 + 294 2.9300000000000E+00 3.0009349968012E-05 1.2914050232301E-04 -1.2215981395921E-03 -4.4787269535898E-03 1.4967856468580E-01 + 295 2.9400000000000E+00 3.1238989822376E-05 1.1672495894157E-04 -1.2591297652293E-03 -3.0501275701933E-03 1.3616062504795E-01 + 296 2.9500000000000E+00 3.2342830189171E-05 1.0400330596831E-04 -1.2830394374447E-03 -1.7531580820802E-03 1.2334958572471E-01 + 297 2.9600000000000E+00 3.3318469425351E-05 9.1105298501214E-05 -1.2946084116937E-03 -5.8084009586571E-04 1.1122726513408E-01 + 298 2.9700000000000E+00 3.4164740531041E-05 7.8148224962602E-05 -1.2950490743383E-03 4.7362125993468E-04 9.9775148676628E-02 + 299 2.9800000000000E+00 3.4881589895869E-05 6.5237586563375E-05 -1.2855067937209E-03 1.4168342484898E-03 8.8974437299584E-02 + 300 2.9900000000000E+00 3.5469962747265E-05 5.2467758083370E-05 -1.2670617995948E-03 2.2552179176488E-03 7.8806094718609E-02 + 301 3.0000000000000E+00 3.5931695110032E-05 3.9922629801437E-05 -1.2407310865144E-03 2.9949999576789E-03 6.9250893262846E-02 + 302 3.0100000000000E+00 3.6269412092784E-05 2.7676230193912E-05 -1.2074703360410E-03 3.6422150109003E-03 6.0289458246075E-02 + 303 3.0200000000000E+00 3.6486432301835E-05 1.5793329450011E-05 -1.1681758540675E-03 4.2027034169560E-03 5.1902310875251E-02 + 304 3.0300000000000E+00 3.6586678195794E-05 4.3300234425653E-06 -1.1236865181519E-03 4.6821103802887E-03 4.4069909646391E-02 + 305 3.0400000000000E+00 3.6574592180600E-05 -6.6657017127098E-06 -1.0747857314900E-03 5.0858855433598E-03 3.6772690213416E-02 + 306 3.0500000000000E+00 3.6455058253489E-05 -1.7153424718918E-05 -1.0222033789380E-03 5.4192829513493E-03 2.9991103703235E-02 + 307 3.0600000000000E+00 3.6233328997685E-05 -2.7099763681288E-05 -9.6661778162067E-04 5.6873613917301E-03 2.3705653445458E-02 + 308 3.0700000000000E+00 3.5914957734801E-05 -3.6477870216403E-05 -9.0865764634774E-04 5.8949850933274E-03 1.7896930095752E-02 + 309 3.0800000000000E+00 3.5505735636732E-05 -4.5266943041208E-05 -8.4890400615620E-04 6.0468247685266E-03 1.2545645155931E-02 + 310 3.0900000000000E+00 3.5011633608268E-05 -5.3451760856797E-05 -7.8789214907659E-04 6.1473589825358E-03 7.6326628826892E-03 + 311 3.1000000000000E+00 3.4438748739404E-05 -6.1022234522766E-05 -7.2611353120434E-04 6.2008758337343E-03 3.1390305680064E-03 + 312 3.1100000000000E+00 3.3793255147858E-05 -6.7972978177858E-05 -6.6401767203950E-04 6.2114749288156E-03 -9.5399278691643E-04 + 313 3.1200000000000E+00 3.3081359006916E-05 -7.4302899315636E-05 -6.0201402803016E-04 6.1830696361837E-03 -4.6649094513372E-03 + 314 3.1300000000000E+00 3.2309257589171E-05 -8.0014807375629E-05 -5.4047384290522E-04 6.1193896019401E-03 -8.0119575459724E-03 + 315 3.1400000000000E+00 3.1483102122347E-05 -8.5115040799295E-05 -4.7973197100538E-04 6.0239835115098E-03 -1.1013087228243E-02 + 316 3.1500000000000E+00 3.0608964292982E-05 -8.9613112101640E-05 -4.2008867234881E-04 5.9002220818214E-03 -1.3685938468503E-02 + 317 3.1600000000000E+00 2.9692806202411E-05 -9.3521370799033E-05 -3.6181137627437E-04 5.7513012676608E-03 -1.6047820411128E-02 + 318 3.1700000000000E+00 2.8740453611805E-05 -9.6854683767022E-05 -3.0513641232697E-04 5.5802456667059E-03 -1.8115692297375E-02 + 319 3.1800000000000E+00 2.7757572293747E-05 -9.9630132761968E-05 -2.5027070595750E-04 5.3899121073151E-03 -1.9906145951309E-02 + 320 3.1900000000000E+00 2.6749647326022E-05 -1.0186672870167E-04 -1.9739343759678E-04 5.1829934040342E-03 -2.1435389771503E-02 + 321 3.2000000000000E+00 2.5721965161179E-05 -1.0358514235145E-04 -1.4665766340034E-04 4.9620222657085E-03 -2.2719234208360E-02 + 322 3.2100000000000E+00 2.4679598305286E-05 -1.0480745102355E-04 -9.8191896112571E-05 4.7293753412249E-03 -2.3773078715294E-02 + 323 3.2200000000000E+00 2.3627392457666E-05 -1.0555690087037E-04 -5.2101645031464E-05 4.4872773891599E-03 -2.4611900131958E-02 + 324 3.2300000000000E+00 2.2569955942239E-05 -1.0585768438226E-04 -8.4709134506476E-06 4.2378055555951E-03 -2.5250242483069E-02 + 325 3.2400000000000E+00 2.1511651301722E-05 -1.0573473262587E-04 3.2636346818451E-05 3.9828937480883E-03 -2.5702208149184E-02 + 326 3.2500000000000E+00 2.0456588882665E-05 -1.0521352182729E-04 7.1174825497628E-05 3.7243370900183E-03 -2.5981450370144E-02 + 327 3.2600000000000E+00 1.9408622302430E-05 -1.0431989381129E-04 1.0711648831291E-04 3.4637964448858E-03 -2.6101167042104E-02 + 328 3.2700000000000E+00 1.8371345624078E-05 -1.0307988988654E-04 1.4044925752788E-04 3.2028029945510E-03 -2.6074095777077E-02 + 329 3.2800000000000E+00 1.7348092149909E-05 -1.0151959768082E-04 1.7117573791116E-04 2.9427628627578E-03 -2.5912510175048E-02 + 330 3.2900000000000E+00 1.6341934658617E-05 -9.9665010495679E-05 1.9931198971738E-04 2.6849617677366E-03 -2.5628217283444E-02 + 331 3.3000000000000E+00 1.5355687015651E-05 -9.7541898692548E-05 2.2488634765998E-04 2.4305696970745E-03 -2.5232556183942E-02 + 332 3.3100000000000E+00 1.4391906982081E-05 -9.5175692655038E-05 2.4793828734877E-04 2.1806455883222E-03 -2.4736397683587E-02 + 333 3.3200000000000E+00 1.3452900169136E-05 -9.2591376859439E-05 2.6851733785582E-04 1.9361420105196E-03 -2.4150145051734E-02 + 334 3.3300000000000E+00 1.2540724965637E-05 -8.9813394572095E-05 2.8668204172363E-04 1.6979098300725E-03 -2.3483735751164E-02 + 335 3.3400000000000E+00 1.1657198401427E-05 -8.6865562734587E-05 3.0249896084719E-04 1.4667028577907E-03 -2.2746644125902E-02 + 336 3.3500000000000E+00 1.0803902777679E-05 -8.3770996529812E-05 3.1604172935448E-04 1.2431824610786E-03 -2.1947885004094E-02 + 337 3.3600000000000E+00 9.9821930411895E-06 -8.0552043225412E-05 3.2739015174828E-04 1.0279221393991E-03 -2.1096018160164E-02 + 338 3.3700000000000E+00 9.1932047390248E-06 -7.7230224764027E-05 3.3662934721232E-04 8.2141204701065E-04 -2.0199153607271E-02 + 339 3.3800000000000E+00 8.4378625424945E-06 -7.3826188736391E-05 3.4384893824622E-04 6.2406346288529E-04 -1.9264957662120E-02 + 340 3.3900000000000E+00 7.7168891842009E-06 -7.0359667187500E-05 3.4914228427496E-04 4.3621319236747E-04 -1.8300659724440E-02 + 341 3.4000000000000E+00 7.0308148066210E-06 -6.6849442932416E-05 3.5260575836555E-04 2.5812790152707E-04 -1.7313059740177E-02 + 342 3.4100000000000E+00 6.3799865753804E-06 -6.3313322818904E-05 3.5433806742659E-04 9.0008369799932E-05 -1.6308536293448E-02 + 343 3.4200000000000E+00 5.7645785625453E-06 -5.9768117652469E-05 3.5443961403759E-04 -6.8006337367219E-05 -1.5293055287299E-02 + 344 3.4300000000000E+00 5.1846017645965E-06 -5.6229628216133E-05 3.5301189999910E-04 -2.1583478931153E-04 -1.4272179165616E-02 + 345 3.4400000000000E+00 4.6399142645263E-06 -5.2712637135162E-05 3.5015696981352E-04 -3.5344920192004E-04 -1.3251076635358E-02 + 346 3.4500000000000E+00 4.1302314163461E-06 -4.9230906024555E-05 3.4597689389866E-04 -4.8087155251978E-04 -1.2234532834980E-02 + 347 3.4600000000000E+00 3.6551360627037E-06 -4.5797177696931E-05 3.4057328984195E-04 -5.9816979511587E-04 -1.1226959918590E-02 + 348 3.4700000000000E+00 3.2140886796265E-06 -4.2423182886471E-05 3.3404688121297E-04 -7.0545418648795E-04 -1.0232407994811E-02 + 349 3.4800000000000E+00 2.8064374574709E-06 -3.9119651283989E-05 3.2649709236349E-04 -8.0287372047381E-04 -9.2545763953662E-03 + 350 3.4900000000000E+00 2.4314282298169E-06 -3.5896326371121E-05 3.1802167847022E-04 -8.9061267891499E-04 -8.2968252201810E-03 + 351 3.5000000000000E+00 2.0882142550042E-06 -3.2761983853537E-05 3.0871638937554E-04 -9.6888729704282E-04 -7.3621871290437E-03 + 352 3.5100000000000E+00 1.7758657815251E-06 -2.9724453229555E-05 2.9867466625305E-04 -1.0379425497453E-03 -6.4533793326832E-03 + 353 3.5200000000000E+00 1.4933793950879E-06 -2.6790642284224E-05 2.8798736977079E-04 -1.0980490571367E-03 -5.5728157551936E-03 + 354 3.5300000000000E+00 1.2396870993934E-06 -2.3966564111014E-05 2.7674253859806E-04 -1.1495001134021E-03 -4.7226193165966E-03 + 355 3.5400000000000E+00 1.0136651195235E-06 -2.1257366425190E-05 2.6502517701737E-04 -1.1926088384297E-03 -3.9046343079986E-03 + 356 3.5500000000000E+00 8.1414240155744E-07 -1.8667362854290E-05 2.5291707037967E-04 -1.2277054535747E-03 -3.1204388245504E-03 + 357 3.5600000000000E+00 6.3990878705150E-07 -1.6200065927574E-05 2.4049662720288E-04 -1.2551346822772E-03 -2.3713572212468E-03 + 358 3.5700000000000E+00 4.8972285750771E-07 -1.3858221549474E-05 2.2783874662647E-04 -1.2752532743558E-03 -1.6584725641039E-03 + 359 3.5800000000000E+00 3.6231941675248E-07 -1.1643844621824E-05 2.1501470999630E-04 -1.2884276560473E-03 -9.8263903871297E-04 + 360 3.5900000000000E+00 2.5641662679707E-07 -9.5582557130895E-06 2.0209209536587E-04 -1.2950317019535E-03 -3.4449429897546E-04 + 361 3.6000000000000E+00 1.7072275501140E-07 -7.6021183707497E-06 1.8913471358277E-04 -1.2954446322751E-03 2.5552829386671E-04 + 362 3.6100000000000E+00 1.0394256630918E-07 -5.7754770960597E-06 1.7620256492512E-04 -1.2900490292225E-03 8.1718753906151E-04 + 363 3.6200000000000E+00 5.4783310724169E-08 -4.0777955083795E-06 1.6335181477899E-04 -1.2792289769333E-03 1.3404224277034E-03 + 364 3.6300000000000E+00 2.1960352080808E-08 -2.5079948215321E-06 1.5063478756649E-04 -1.2633683172275E-03 1.8253403264792E-03 + 365 3.6400000000000E+00 4.2023895534089E-09 -1.0644921359085E-06 1.3809997724699E-04 -1.2428490254511E-03 2.2722053734769E-03 + 366 3.6500000000000E+00 2.5631609307991E-10 2.5476130945905E-07 1.2579207377032E-04 -1.2180496988691E-03 2.6814270695748E-03 + 367 3.6600000000000E+00 8.8916813853202E-09 1.4522423411147E-06 1.1375200381526E-04 -1.1893441598451E-03 3.0535491190256E-03 + 368 3.6700000000000E+00 2.8904789010502E-08 2.5308184434400E-06 1.0201698516200E-04 -1.1571001681118E-03 3.3892385099176E-03 + 369 3.6800000000000E+00 5.9122416925402E-08 3.4937110116974E-06 9.0620593244500E-05 -1.1216782416179E-03 3.6892748692143E-03 + 370 3.6900000000000E+00 9.8405175524189E-08 4.3444593076585E-06 7.9592839039702E-05 -1.0834305822284E-03 3.9545400976806E-03 + 371 3.7000000000000E+00 1.4565051133074E-07 5.0868852311454E-06 6.8960257214645E-05 -1.0427001033442E-03 4.1860082996715E-03 + 372 3.7100000000000E+00 1.9979535798840E-07 5.7250590700389E-06 5.8746003352836E-05 -9.9981955732876E-04 4.3847360285289E-03 + 373 3.7200000000000E+00 2.5981845707033E-07 6.2632661805194E-06 4.8969959701528E-05 -9.5511075796615E-04 4.5518528403902E-03 + 374 3.7300000000000E+00 3.2474234217628E-07 6.7059748777910E-06 3.9648847809889E-05 -9.0888389683623E-04 4.6885521944755E-03 + 375 3.7400000000000E+00 3.9363501728936E-07 7.0578053455123E-06 3.0796348099148E-05 -8.6143694785292E-04 4.7960826715096E-03 + 376 3.7500000000000E+00 4.6561132137204E-07 7.3234999164219E-06 2.2423224345776E-05 -8.1305515893291E-04 4.8757395584570E-03 + 377 3.7600000000000E+00 5.3983400890339E-07 7.5078944921479E-06 1.4537453402755E-05 -7.6401062530743E-04 4.9288567655902E-03 + 378 3.7700000000000E+00 6.1551454703242E-07 7.6158913761937E-06 7.1443583375807E-06 -7.1456194230353E-04 4.9567991142179E-03 + 379 3.7800000000000E+00 6.9191364954612E-07 7.6524333967064E-06 2.4674495837278E-07 -6.6495393332164E-04 4.9609549750694E-03 + 380 3.7900000000000E+00 7.6834155883738E-07 7.6224794264274E-06 -6.1549594190125E-06 -6.1541744957571E-04 4.9427292722243E-03 + 381 3.8000000000000E+00 8.4415808921467E-07 7.5309813164374E-06 -1.2062565623301E-05 -5.6616923806584E-04 4.9035368533139E-03 + 382 3.8100000000000E+00 9.1877244755464E-07 7.3828621876354E-06 -1.7479981001981E-05 -5.1741187401798E-04 4.8447962155333E-03 + 383 3.8200000000000E+00 9.9164284360620E-07 7.1829962214989E-06 -2.2413067914182E-05 -4.6933375406357E-04 4.7679236076567E-03 + 384 3.8300000000000E+00 1.0622759044515E-06 6.9361897639940E-06 -2.6869501788312E-05 -4.2210914704350E-04 4.6743274770885E-03 + 385 3.8400000000000E+00 1.1302259091503E-06 6.6471639499302E-06 -3.0858630679109E-05 -3.7589829785536E-04 4.5654032935586E-03 + 386 3.8500000000000E+00 1.1950938538540E-06 6.3205386396330E-06 -3.4391335483942E-05 -3.3084758205292E-04 4.4425287135830E-03 + 387 3.8600000000000E+00 1.2565263659354E-06 5.9608177996533E-06 -3.7479892376608E-05 -2.8708970637247E-04 4.3070591061424E-03 + 388 3.8700000000000E+00 1.3142144770419E-06 5.5723762266060E-06 -4.0137837266643E-05 -2.4474395265997E-04 4.1603234206456E-03 + 389 3.8800000000000E+00 1.3678922700380E-06 5.1594476054367E-06 -4.2379832846067E-05 -2.0391646144610E-04 4.0036203942139E-03 + 390 3.8900000000000E+00 1.4173354157919E-06 4.7261139160590E-06 -4.4221538961168E-05 -1.6470055116475E-04 3.8382150991971E-03 + 391 3.9000000000000E+00 1.4623596048628E-06 4.2762960674611E-06 -4.5679485814316E-05 -1.2717707149226E-04 3.6653358078875E-03 + 392 3.9100000000000E+00 1.5028188996469E-06 3.8137458407418E-06 -4.6770951506612E-05 -9.1414784728940E-05 3.4861711878901E-03 + 393 3.9200000000000E+00 1.5386040035973E-06 3.3420389854357E-06 -4.7513842895504E-05 -5.7470775479364E-05 3.3018677980723E-03 + 394 3.9300000000000E+00 1.5696404744032E-06 2.8645695212075E-06 -4.7926581151688E-05 -2.5390882330931E-05 3.1135278942400E-03 + 395 3.9400000000000E+00 1.5958868816428E-06 2.3845451468173E-06 -4.8027991484623E-05 4.7898490991753E-06 2.9222075242515E-03 + 396 3.9500000000000E+00 1.6173329240657E-06 1.9049837265278E-06 -4.7837197479213E-05 3.3046695517227E-05 2.7289149062589E-03 + 397 3.9600000000000E+00 1.6339975216385E-06 1.4287108244246E-06 -4.7373520487129E-05 5.9364771470138E-05 2.5346090837800E-03 + 398 3.9700000000000E+00 1.6459268785288E-06 9.5835819892088E-07 -4.6656383434441E-05 8.3738530727163E-05 2.3401988383400E-03 + 399 3.9800000000000E+00 1.6531925478650E-06 4.9636325464308E-07 -4.5705220259670E-05 1.0617126066614E-04 2.1465418601224E-03 + 400 3.9900000000000E+00 1.6558894839043E-06 4.4969361076968E-08 -4.4539389913538E-05 1.2667456708320E-04 1.9544441555533E-03 + 401 4.0000000000000E+00 1.6541341096897E-06 -3.9377298988681E-07 -4.3178095882239E-05 1.4526785600104E-04 1.7646596877288E-03 + 402 4.0100000000000E+00 1.6480623973590E-06 -8.1800424680566E-07 -4.1640310798466E-05 1.6197781235434E-04 1.5778902354646E-03 + 403 4.0200000000000E+00 1.6378279684055E-06 -1.2260531349435E-06 -3.9944706139865E-05 1.7683787763755E-04 1.3947854594003E-03 + 404 4.0300000000000E+00 1.6236002326766E-06 -1.6164333189202E-06 -3.8109587468431E-05 1.8988773112574E-04 1.2159431653420E-03 + 405 4.0400000000000E+00 1.6055625513792E-06 -1.9878394330479E-06 -3.6152834405636E-05 2.0117277186314E-04 1.0419097521663E-03 + 406 4.0500000000000E+00 1.5839104557174E-06 -2.3391425532275E-06 -3.4091846188536E-05 2.1074360894307E-04 8.7318083225364E-04 + 407 4.0600000000000E+00 1.5588499040051E-06 -2.6693851346492E-06 -3.1943491999228E-05 2.1865555665962E-04 7.1020201477841E-04 + 408 4.0700000000000E+00 1.5305955949641E-06 -2.9777754848399E-06 -2.9724066388209E-05 2.2496813898724E-04 5.5336983873075E-04 + 409 4.0800000000000E+00 1.4993693423084E-06 -3.2636818231014E-06 -2.7449249715647E-05 2.2974460498486E-04 4.0303284413707E-04 + 410 4.0900000000000E+00 1.4653985005629E-06 -3.5266259434996E-06 -2.5134073120147E-05 2.3305145320210E-04 2.5949277401821E-04 + 411 4.1000000000000E+00 1.4289144691056E-06 -3.7662765882459E-06 -2.2792888501517E-05 2.3495797182327E-04 1.2300588821323E-04 + 412 4.1100000000000E+00 1.3901512522087E-06 -3.9824425067273E-06 -2.0439342771542E-05 2.3553578968028E-04 -6.2156119710167E-06 + 413 4.1200000000000E+00 1.3493440963649E-06 -4.1750653031703E-06 -1.8086356656787E-05 2.3485844362044E-04 -1.2800206765300E-04 + 414 4.1300000000000E+00 1.3067282000253E-06 -4.3442120923715E-06 -1.5746107753537E-05 2.3300096143258E-04 -2.4222476162976E-04 + 415 4.1400000000000E+00 1.2625374913390E-06 -4.4900679814244E-06 -1.3430017560363E-05 2.3003945961584E-04 -3.4879423945827E-04 + 416 4.1500000000000E+00 1.2170034918259E-06 -4.6129284869767E-06 -1.1148742608835E-05 2.2605076083834E-04 -4.4765857350131E-04 + 417 4.1600000000000E+00 1.1703542459359E-06 -4.7131918322486E-06 -8.9121691906122E-06 2.2111202637528E-04 -5.3880156420320E-04 + 418 4.1700000000000E+00 1.1228133348875E-06 -4.7913512472090E-06 -6.7294117485373E-06 2.1530040862477E-04 -6.2224090272612E-04 + 419 4.1800000000000E+00 1.0745989658717E-06 -4.8479872594150E-06 -4.6088146386623E-06 2.0869272173084E-04 -6.9802629582907E-04 + 420 4.1900000000000E+00 1.0259231341932E-06 -4.8837599949632E-06 -2.5579570576647E-06 2.0136513001983E-04 -7.6623755929840E-04 + 421 4.2000000000000E+00 9.7699086982340E-07 -4.8994015940151E-06 -5.8366103316260E-07 1.9339285773597E-04 -8.2698270196929E-04 + 422 4.2100000000000E+00 9.2799955118179E-07 -4.8957086626616E-06 1.3079978006354E-06 1.8484991567867E-04 -8.8039598826562E-04 + 423 4.2200000000000E+00 8.7913829947593E-07 -4.8735348898027E-06 3.1116767954383E-06 1.7580884889190E-04 -9.2663600618606E-04 + 424 4.2300000000000E+00 8.3058744483609E-07 -4.8337837985830E-06 4.8227504459762E-06 1.6634050324920E-04 -9.6588373743573E-04 + 425 4.2400000000000E+00 7.8251806096681E-07 -4.7774016404085E-06 6.4372922921619E-06 1.5651381032989E-04 -9.9834063362583E-04 + 426 4.2500000000000E+00 7.3509157567347E-07 -4.7053705354274E-06 7.9520548234920E-06 1.4639559327106E-04 -1.0242267216099E-03 + 427 4.2600000000000E+00 6.8845944334458E-07 -4.6187017640718E-06 9.3644474514748E-06 1.3605038959968E-04 -1.0437787208082E-03 + 428 4.2700000000000E+00 6.4276288670591E-07 -4.5184293270113E-06 1.0672512877013E-05 1.2554029390067E-04 -1.0572481990734E-03 + 429 4.2800000000000E+00 5.9813270163598E-07 -4.4056037463279E-06 1.1874901967656E-05 1.1492481869256E-04 -1.0648997634762E-03 + 430 4.2900000000000E+00 5.5468912004527E-07 -4.2812860867763E-06 1.2970847243652E-05 1.0426077219202E-04 -1.0670092833782E-03 + 431 4.3000000000000E+00 5.1254173496350E-07 -4.1465423092073E-06 1.3960135395187E-05 9.3602155154274E-05 -1.0638621724449E-03 + 432 4.3100000000000E+00 4.7178947778861E-07 -4.0024378484821E-06 1.4843078685115E-05 8.3000073359602E-05 -1.0557517075900E-03 + 433 4.3200000000000E+00 4.3252064938299E-07 -3.8500325070865E-06 1.5620485648725E-05 7.2502667193139E-05 -1.0429774073028E-03 + 434 4.3300000000000E+00 3.9481300129894E-07 -3.6903756594110E-06 1.6293631221849E-05 6.2155057456222E-05 -1.0258434702430E-03 + 435 4.3400000000000E+00 3.5873386216791E-07 -3.5245017068377E-06 1.6864226197465E-05 5.1999305568283E-05 -1.0046572616504E-03 + 436 4.3500000000000E+00 3.2434030910331E-07 -3.3534259032699E-06 1.7334386639320E-05 4.2074389657850E-05 -9.7972787840493E-04 + 437 4.3600000000000E+00 2.9167937891838E-07 -3.1781404436103E-06 1.7706602918288E-05 3.2416194008928E-05 -9.5136476809750E-04 + 438 4.3700000000000E+00 2.6078831687439E-07 -2.9996108685242E-06 1.7983708745047E-05 2.3057512060537E-05 -9.1987641717950E-04 + 439 4.3800000000000E+00 2.3169485957193E-07 -2.8187728053051E-06 1.8168850444808E-05 1.4028062494144E-05 -8.8556911526777E-04 + 440 4.3900000000000E+00 2.0441754990780E-07 -2.6365289722758E-06 1.8265456194658E-05 5.3545169380848E-06 -8.4874577817900E-04 + 441 4.4000000000000E+00 1.7896607909149E-07 -2.4537465262218E-06 1.8277205839511E-05 -2.9394606702352E-06 -8.0970485291309E-04 + 442 4.4100000000000E+00 1.5534165428481E-07 -2.2712546974275E-06 1.8208001069277E-05 -1.0833164183511E-05 -7.6873929129090E-04 + 443 4.4200000000000E+00 1.3353738953138E-07 -2.0898427019966E-06 1.8061936006412E-05 -1.8308785480207E-05 -7.2613559089067E-04 + 444 4.4300000000000E+00 1.1353871343673E-07 -1.9102579805064E-06 1.7843268726321E-05 -2.5351345498364E-05 -6.8217291987577E-04 + 445 4.4400000000000E+00 9.5323795915831E-08 -1.7332046870775E-06 1.7556393236486E-05 -3.1948616754549E-05 -6.3712230456607E-04 + 446 4.4500000000000E+00 7.8863987263195E-08 -1.5593424663158E-06 1.7205812386293E-05 -3.8091038210721E-05 -5.9124589354074E-04 + 447 4.4600000000000E+00 6.4124266866819E-08 -1.3892855062796E-06 1.6796111763072E-05 -4.3771623251137E-05 -5.4479629677145E-04 + 448 4.4700000000000E+00 5.1063703954746E-08 -1.2236018247697E-06 1.6331934265429E-05 -4.8985860978255E-05 -4.9801598711698E-04 + 449 4.4800000000000E+00 3.9635919647540E-08 -1.0628128277506E-06 1.5817955996610E-05 -5.3731612445145E-05 -4.5113678082527E-04 + 450 4.4900000000000E+00 2.9789554556925E-08 -9.0739309353129E-07 1.5258863074065E-05 -5.8009001724699E-05 -4.0437938226811E-04 + 451 4.5000000000000E+00 2.1468739130227E-08 -7.5777037747217E-07 1.4659329448895E-05 -6.1820302507495E-05 -3.5795299314280E-04 + 452 4.5100000000000E+00 1.4613558083269E-08 -6.1432584652849E-07 1.4023996144933E-05 -6.5169821863607E-05 -3.1205499408188E-04 + 453 4.5200000000000E+00 9.1605163179659E-09 -4.7739450459904E-07 1.3357451418651E-05 -6.8063780338807E-05 -2.6687068346156E-04 + 454 4.5300000000000E+00 5.0429975458954E-09 -3.4726581338190E-07 1.2664212232071E-05 -7.0510190114523E-05 -2.2257308027445E-04 + 455 4.5400000000000E+00 2.1917137742454E-09 -2.2418449493323E-07 1.1948707050100E-05 -7.2518731860514E-05 -1.7932278852647E-04 + 456 4.5500000000000E+00 5.3515120225579E-10 -1.0835149680195E-07 1.1215259638152E-05 -7.4100629514435E-05 -1.3726791423013E-04 + 457 4.5600000000000E+00 2.2899938158366E-16 7.4886115989308E-11 1.0468074348354E-05 -7.5268525584863E-05 -9.6544041591059E-05 + 458 4.5700000000000E+00 5.1157524206084E-10 1.0097774876589E-07 9.7112225814047E-06 -7.6036356135129E-05 -5.7274260233920E-05 + 459 4.5800000000000E+00 1.9942248567383E-09 1.9428018135984E-07 8.9486303521853E-06 -7.6419225499146E-05 -1.9569240347976E-05 + 460 4.5900000000000E+00 4.3717208057623E-09 2.7994376323326E-07 8.1840673580973E-06 -7.6433283460352E-05 1.6472641528369E-05 + 461 4.6000000000000E+00 7.5676364201263E-09 3.5796694694396E-07 7.4211370823418E-06 -7.6095602764118E-05 5.0765134416708E-05 + 462 4.6100000000000E+00 1.1505708049209E-08 4.2838335015571E-07 6.6632681277896E-06 -7.5424058620275E-05 8.3233902660566E-05 + 463 4.6200000000000E+00 1.6110175081493E-08 4.9125997474955E-07 5.9137068712924E-06 -7.4437211424114E-05 1.1381627577180E-04 + 464 4.6300000000000E+00 2.1306107077168E-08 5.4669534538265E-07 5.1755111172161E-06 -7.3154190882291E-05 1.4246096260465E-04 + 465 4.6400000000000E+00 2.7019708814339E-08 5.9481759956612E-07 4.4515449847979E-06 -7.1594583965527E-05 1.6912773192761E-04 + 466 4.6500000000000E+00 3.3178604922428E-08 6.3578253556330E-07 3.7444749287811E-06 -6.9778326486717E-05 1.9378706246147E-04 + 467 4.6600000000000E+00 3.9712109655573E-08 6.6977160817762E-07 3.0567667054277E-06 -6.7725597035258E-05 2.1641976403641E-04 + 468 4.6700000000000E+00 4.6551471184676E-08 6.9698992063487E-07 2.3906835039337E-06 -6.5456716271787E-05 2.3701657502116E-04 + 469 4.6800000000000E+00 5.3630097397611E-08 7.1766419598716E-07 1.7482850258791E-06 -6.2992049906944E-05 2.5557773700022E-04 + 470 4.6900000000000E+00 6.0883764869187E-08 7.3204072677488E-07 1.1314274470408E-06 -6.0351915018597E-05 2.7211254782854E-04 + 471 4.7000000000000E+00 6.8250801383186E-08 7.4038335988279E-07 5.4176440044503E-07 -5.7556492689877E-05 2.8663890117690E-04 + 472 4.7100000000000E+00 7.5672252235760E-08 7.4297147431817E-07 -1.9251254859374E-08 -5.4625744157712E-05 2.9918280921620E-04 + 473 4.7200000000000E+00 8.3092027022649E-08 7.4009797661328E-07 -5.5036485677579E-07 -5.1579331596471E-05 3.0977791273319E-04 + 474 4.7300000000000E+00 9.0457022848343E-08 7.3206735024885E-07 -1.0505165533098E-06 -4.8436545044639E-05 3.1846498548614E-04 + 475 4.7400000000000E+00 9.7717231637446E-08 7.1919371790835E-07 -1.5188372409627E-06 -4.5216233170146E-05 3.2529142785224E-04 + 476 4.7500000000000E+00 1.0482582748457E-07 7.0179895416299E-07 -1.9546438320929E-06 -4.1936739408241E-05 3.3031075688699E-04 + 477 4.7600000000000E+00 1.1173923350954E-07 6.8021086446046E-07 -2.3574339032218E-06 -3.8615843893113E-05 3.3358209680546E-04 + 478 4.7700000000000E+00 1.1841717352625E-07 6.5476139429353E-07 -2.7268797842731E-06 -3.5270709426163E-05 3.3516966451120E-04 + 479 4.7800000000000E+00 1.2482270455013E-07 6.2578491683052E-07 -3.0628221439306E-06 -3.1917833223943E-05 3.3514226019674E-04 + 480 4.7900000000000E+00 1.3092223195801E-07 5.9361659334788E-07 -3.3652631234509E-06 -2.8573003978479E-05 3.3357276309073E-04 + 481 4.8000000000000E+00 1.3668551055275E-07 5.5859077841961E-07 -3.6343590303101E-06 -2.5251263021004E-05 3.3053762751548E-04 + 482 4.8100000000000E+00 1.4208562835386E-07 5.2103952552757E-07 -3.8704127127953E-06 -2.1966871345353E-05 3.2611639192858E-04 + 483 4.8200000000000E+00 1.4709897604681E-07 4.8129116759940E-07 -4.0738656251878E-06 -1.8733281395016E-05 3.2039119654577E-04 + 484 4.8300000000000E+00 1.5170520377590E-07 4.3966895386620E-07 -4.2452895724320E-06 -1.5563112890872E-05 3.1344630598345E-04 + 485 4.8400000000000E+00 1.5588716341378E-07 3.9648980230338E-07 -4.3853783258655E-06 -1.2468134297621E-05 3.0536765166812E-04 + 486 4.8500000000000E+00 1.5963083923770E-07 3.5206312602957E-07 -4.4949390471172E-06 -9.4592484849619E-06 2.9624238520671E-04 + 487 4.8600000000000E+00 1.6292526768042E-07 3.0668972438520E-07 -4.5748835087134E-06 -6.5464822438310E-06 2.8615844083032E-04 + 488 4.8700000000000E+00 1.6576244591779E-07 2.6066079814381E-07 -4.6262193716213E-06 -3.7389809694973E-06 2.7520412312946E-04 + 489 4.8800000000000E+00 1.6813723128167E-07 2.1425703349766E-07 -4.6500413558341E-06 -1.0450069375890E-06 2.6346770668020E-04 + 490 4.8900000000000E+00 1.7004723174724E-07 1.6774776121838E-07 -4.6475223455306E-06 1.5280587521760E-06 2.5103704959348E-04 + 491 4.9000000000000E+00 1.7149268891152E-07 1.2139023452206E-07 -4.6199046866681E-06 3.9737098925578E-06 2.3799923434086E-04 + 492 4.9100000000000E+00 1.7247635382994E-07 7.5428975130048E-08 -4.5684914669578E-06 6.2863057257823E-06 2.2444022229723E-04 + 493 4.9200000000000E+00 1.7300335634681E-07 3.0095198495443E-08 -4.4946378564538E-06 8.4610582356847E-06 2.1044452564435E-04 + 494 4.9300000000000E+00 1.7308107026511E-07 -1.4393652034629E-08 -4.3997427439426E-06 1.0494015967472E-05 1.9609490707063E-04 + 495 4.9400000000000E+00 1.7271897335531E-07 -5.7834304246042E-08 -4.2852404390245E-06 1.2382045129052E-05 1.8147209473173E-04 + 496 4.9500000000000E+00 1.7192850337753E-07 -1.0003797806107E-07 -4.1525925418980E-06 1.4122807959438E-05 1.6665451668356E-04 + 497 4.9600000000000E+00 1.7072291293379E-07 -1.4083060927735E-07 -4.0032801889176E-06 1.5714738470159E-05 1.5171806279222E-04 + 498 4.9700000000000E+00 1.6911712106499E-07 -1.8005300994077E-07 -3.8387964344521E-06 1.7157015939988E-05 1.3673586279133E-04 + 499 4.9800000000000E+00 1.6712756329205E-07 -2.1756095569995E-07 -3.6606388863879E-06 1.8449536276445E-05 1.2177808477370E-04 + 500 4.9900000000000E+00 1.6477204311371E-07 -2.5322518892139E-07 -3.4703027760553E-06 1.9592881561070E-05 1.0691176014969E-04 + 501 5.0000000000000E+00 1.6206958202970E-07 -2.8693136364639E-07 -3.2692742215656E-06 2.0588287834424E-05 9.2200624992179E-05 + 502 5.0100000000000E+00 1.5904027019841E-07 -3.1857992552503E-07 -3.0590238070674E-06 2.1437611369304E-05 7.7704981698271E-05 + 503 5.0200000000000E+00 1.5570512082262E-07 -3.4808592142746E-07 -2.8410006360944E-06 2.2143293895147E-05 6.3481585305332E-05 + 504 5.0300000000000E+00 1.5208592467143E-07 -3.7537875752923E-07 -2.6166266215574E-06 2.2708326547619E-05 4.9583546651532E-05 + 505 5.0400000000000E+00 1.4820510707008E-07 -4.0040190236728E-07 -2.3872911296530E-06 2.3136212906766E-05 3.6060255842211E-05 + 506 5.0500000000000E+00 1.4408559054915E-07 -4.2311253407164E-07 -2.1543461205187E-06 2.3430931706107E-05 2.2957329420544E-05 + 507 5.0600000000000E+00 1.3975065903486E-07 -4.4348114376265E-07 -1.9191015549611E-06 2.3596898736770E-05 1.0316562866375E-05 + 508 5.0700000000000E+00 1.3522382590740E-07 -4.6149109488143E-07 -1.6828211700271E-06 2.3638928382395E-05 -1.8241184517063E-06 + 509 5.0800000000000E+00 1.3052870932308E-07 -4.7713814157169E-07 -1.4467187583796E-06 2.3562195509694E-05 -1.3430658477840E-05 + 510 5.0900000000000E+00 1.2568891025068E-07 -4.9042991160895E-07 -1.2119547298912E-06 2.3372196964641E-05 -2.4472807987984E-05 + 511 5.1000000000000E+00 1.2072789530947E-07 -5.0138535620232E-07 -9.7963303675111E-07 2.3074713079155E-05 -3.4923770963793E-05 + 512 5.1100000000000E+00 1.1566888815403E-07 -5.1003417395441E-07 -7.5079859467515E-07 2.2675770080200E-05 -4.4760486322959E-05 + 513 5.1200000000000E+00 1.1053476449897E-07 -5.1641620808566E-07 -5.2643499009253E-07 2.2181602754026E-05 -5.3963589399336E-05 + 514 5.1300000000000E+00 1.0534795242303E-07 -5.2058082056512E-07 -3.0746252941532E-07 2.1598620367368E-05 -6.2519932845525E-05 + 515 5.1400000000000E+00 1.0013034217504E-07 -5.2258625559693E-07 -9.4736762266833E-08 2.0933369356196E-05 -7.0418905755270E-05 + 516 5.1500000000000E+00 9.4903200292840E-08 -5.2249898509828E-07 1.1095271674995E-07 2.0192503426535E-05 -7.7653710465784E-05 + 517 5.1600000000000E+00 8.9687089074662E-08 -5.2039303950519E-07 3.0888315660940E-07 1.9382702829006E-05 -8.4211136786075E-05 + 518 5.1700000000000E+00 8.4501796161126E-08 -5.1634934303960E-07 4.9839910739860E-07 1.8510698878800E-05 -9.0086187656359E-05 + 519 5.1800000000000E+00 7.9366268853558E-08 -5.1045503941860E-07 6.7891267465125E-07 1.7583152077293E-05 -9.5288495542508E-05 + 520 5.1900000000000E+00 7.4298553540561E-08 -5.0280280922821E-07 8.4990312509839E-07 1.6607022144777E-05 -9.9807269760031E-05 + 521 5.2000000000000E+00 6.9315745489854E-08 -4.9349020663139E-07 1.0109167972506E-06 1.5589047639492E-05 -1.0365624229057E-04 + 522 5.2100000000000E+00 6.4433943433438E-08 -4.8261899366981E-07 1.1615647837340E-06 1.4536101750107E-05 -1.0668021014405E-04 + 523 5.2200000000000E+00 5.9668209130859E-08 -4.7029447223966E-07 1.3015278698610E-06 1.3453892152803E-05 -1.0925285511019E-04 + 524 5.2300000000000E+00 5.5032536745816E-08 -4.5662484721742E-07 1.4305487981907E-06 1.2348315495650E-05 -1.1149910165614E-04 + 525 5.2400000000000E+00 5.0539827013660E-08 -4.4172059378903E-07 1.5484427978174E-06 1.1226767975738E-05 -1.1430732472086E-04 + 526 5.2500000000000E+00 4.6201866436911E-08 -4.2569382994574E-07 1.6550546441255E-06 1.0093297680912E-05 -1.1586649184300E-04 + 527 5.2600000000000E+00 4.2029314797304E-08 -4.0865772500204E-07 1.7502968651695E-06 8.9534961118780E-06 -1.1501695118054E-04 + 528 5.2700000000000E+00 3.8031697744106E-08 -3.9072579154267E-07 1.8341284850172E-06 7.7992309611824E-06 -1.0900995683392E-04 + 529 5.2800000000000E+00 3.4217404082395E-08 -3.7201175252824E-07 1.9066325567192E-06 6.6602348689109E-06 -1.0248491835833E-04 + 530 5.2900000000000E+00 3.0593689796362E-08 -3.5262868512932E-07 1.9679536930143E-06 5.5640308220428E-06 -1.0089316733208E-04 + 531 5.3000000000000E+00 2.7166687139602E-08 -3.3268922850738E-07 2.0181219384375E-06 4.5726069097233E-06 -1.1021805442650E-04 + 532 5.3100000000000E+00 2.3941417953709E-08 -3.1230257078419E-07 2.0574365285453E-06 3.6121038959968E-06 -1.2634874981982E-04 + 533 5.3200000000000E+00 2.0921812201779E-08 -2.9157487935963E-07 2.0863171113048E-06 2.5291037122300E-06 -1.3758527917053E-04 + 534 5.3300000000000E+00 1.8110731191971E-08 -2.7061008710179E-07 2.1058388218173E-06 1.1788244423796E-06 -1.3497853009327E-04 + 535 5.3400000000000E+00 1.5509994442313E-08 -2.4951248494997E-07 2.1158373087327E-06 -3.8431072736680E-07 -1.1306336162260E-04 + 536 5.3500000000000E+00 1.3120410472121E-08 -2.2838988177477E-07 2.1128716451737E-06 -1.6754946240811E-06 -7.3307074876541E-05 + 537 5.3600000000000E+00 1.0941874891472E-08 -2.0733511564415E-07 2.0950001869168E-06 -2.3705987896701E-06 -2.0350033591651E-05 + 538 5.3700000000000E+00 8.9734583313283E-09 -1.8641995869890E-07 2.0599070667153E-06 -2.2313144538584E-06 3.9644405221822E-05 + 539 5.3800000000000E+00 7.2126244210379E-09 -1.6579380067613E-07 2.0248756086060E-06 -1.7132140881949E-06 6.0272539240771E-05 + 540 5.3900000000000E+00 5.6564366918718E-09 -1.4553950935344E-07 1.9983783174265E-06 -1.2859211183696E-06 1.4941652145019E-05 + 541 5.4000000000000E+00 4.3015605973097E-09 -1.2592464027824E-07 1.9937667421163E-06 -1.2732367372749E-06 -1.3379355671290E-04 + 542 5.4100000000000E+00 3.1437463730403E-09 -1.0655775170044E-07 1.9856189003378E-06 -2.7013231159141E-06 -3.2667057733097E-04 + 543 5.4200000000000E+00 2.1783068178851E-09 -8.7318444614341E-08 1.9518788514054E-06 -6.1438858301921E-06 -5.1139268940989E-04 + 544 5.4300000000000E+00 1.3949513724961E-09 -6.7948180474695E-08 1.8697152868545E-06 -1.2329207577603E-05 -6.2811080105596E-04 + 545 5.4400000000000E+00 7.9315141160048E-10 -4.9319942641602E-08 1.7220815578159E-06 -1.9878033813438E-05 -6.3906672668722E-04 + 546 5.4500000000000E+00 3.6884136016365E-10 -3.2551861409292E-08 1.5013104900347E-06 -2.6893563608503E-05 -5.2608692268020E-04 + 547 5.4600000000000E+00 1.1663926729099E-10 -1.8755959564449E-08 1.2029117031998E-06 -3.1405961147770E-05 -2.7717709114935E-04 + 548 5.4700000000000E+00 7.3220254443294E-12 -8.5481751853887E-09 8.5244932903759E-07 -3.2312837703632E-05 6.5932038219893E-05 + 549 5.4800000000000E+00 -1.4506905674577E-11 -1.8327381617769E-09 5.0673807352928E-07 -2.9781867632440E-05 4.0663620619005E-04 + 550 5.4900000000000E+00 1.1065059939086E-12 1.6293767220058E-09 2.1690987515593E-07 -2.4172365237800E-05 6.5775490910960E-04 + 551 5.5000000000000E+00 7.1957896452494E-12 2.3518542870603E-09 2.9441340774737E-08 -1.6285413000202E-05 7.4067484079938E-04 + 552 5.5100000000000E+00 7.4293793985358E-12 1.5030020061227E-09 -7.2212124956044E-08 -8.0196718629374E-06 6.9033843815550E-04 + 553 5.5200000000000E+00 8.6533695138881E-13 1.1073230934656E-10 -1.0123463780415E-07 -9.7319558313507E-07 5.3589608624898E-04 + 554 5.5300000000000E+00 2.9094155402658E-13 -5.3409833506878E-10 -8.4400018129776E-08 2.8385266121138E-06 3.2828187073061E-04 + 555 5.5400000000000E+00 1.5483874123784E-13 -6.0859023376677E-10 -4.2244187823544E-08 4.0753078363853E-06 1.1388939286389E-04 + 556 5.5500000000000E+00 2.7783393297853E-15 -2.8916942923655E-10 3.1409753513902E-09 3.4327833373741E-06 -6.1834036281783E-05 + 557 5.5600000000000E+00 -3.2674499575917E-13 -3.7603529568553E-11 2.7811752151663E-08 2.0804163866073E-06 -1.5028577091524E-04 + 558 5.5700000000000E+00 -5.5459193516679E-13 3.2451173920012E-11 2.8363711654801E-08 6.8548792024475E-07 -1.5264319251038E-04 + 559 5.5800000000000E+00 -3.3881611106834E-13 3.2628912663700E-11 1.4969941699027E-08 -4.7451193984815E-07 -1.0263777543924E-04 + 560 5.5900000000000E+00 0.0000000000000E+00 3.3767728001276E-12 -1.5146449349685E-10 -1.0794043582871E-06 -3.7823763989778E-05 + 561 5.6000000000000E+00 0.0000000000000E+00 9.4717537816936E-12 -4.4143663816171E-09 -1.0080109000333E-06 4.2437295910045E-06 + 562 5.6100000000000E+00 0.0000000000000E+00 6.9662963351447E-12 -4.1210448793789E-09 -5.4052628710934E-07 2.9369782110673E-05 + 563 5.6200000000000E+00 0.0000000000000E+00 6.4376046665684E-13 -8.4454519955145E-10 4.3906453208343E-08 3.5769618267005E-05 + 564 5.6300000000000E+00 0.0000000000000E+00 -2.1551929639570E-12 4.4574152860536E-11 2.5561755488592E-07 2.9637142361316E-05 + 565 5.6400000000000E+00 0.0000000000000E+00 -2.4855988871580E-12 3.0269239343047E-10 2.4329370313615E-07 1.4933667124808E-05 + 566 5.6500000000000E+00 0.0000000000000E+00 -1.0001719040109E-12 1.9056769714665E-10 9.5252139955905E-08 -1.5924071087034E-06 + 567 5.6600000000000E+00 0.0000000000000E+00 1.4821343005824E-13 8.1242027002945E-11 -1.8517813829540E-08 -1.0717822194258E-05 + 568 5.6700000000000E+00 0.0000000000000E+00 2.7770226048885E-13 8.5577920031169E-11 -4.1863621084831E-08 -1.0419544859972E-05 + 569 5.6800000000000E+00 0.0000000000000E+00 1.8921645101118E-13 4.5526829078417E-11 -3.0421544755365E-08 -5.1597280225100E-06 + 570 5.6900000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -3.7215453959010E-12 -3.3183164470669E-09 1.0926862840118E-06 + 571 5.7000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -2.1005719960218E-11 7.1960930428364E-10 2.5512843889968E-06 + 572 5.7100000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -1.9594589014840E-11 2.1945084948266E-09 2.1582928443099E-06 + 573 5.7200000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -4.9817466165161E-12 1.0578117466502E-09 5.8187815913417E-07 + 574 5.7300000000000E+00 0.0000000000000E+00 0.0000000000000E+00 1.7465650850184E-12 7.5411678426017E-10 -2.1826975260581E-07 + 575 5.7400000000000E+00 0.0000000000000E+00 0.0000000000000E+00 2.5139549233218E-12 7.0412692791175E-10 -3.6224914214192E-07 + 576 5.7500000000000E+00 0.0000000000000E+00 0.0000000000000E+00 1.4190691964767E-12 3.1139892215040E-10 -2.2484137455386E-07 + 577 5.7600000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -4.1845701242275E-14 -8.4479338359746E-11 -2.0837694360313E-08 + 578 5.7700000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -1.3088478506061E-13 -1.9364319184594E-10 7.8288905340933E-09 + 579 5.7800000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -1.1480437022639E-13 -1.5562081533134E-10 1.6871756921309E-08 + 580 5.7900000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -1.9141196533226E-14 -2.4564506180686E-11 7.1371701670775E-09 + 581 5.8000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 1.9250975743002E-11 7.0100500150980E-09 + 582 5.8100000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 2.4572052754407E-11 6.0357710457226E-09 + 583 5.8200000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 1.2523814562574E-11 2.3664629010087E-09 + 584 5.8300000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -6.8751033536732E-13 -9.3582002228989E-10 + 585 5.8400000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -1.7765994132252E-12 -1.7538817581140E-09 + 586 5.8500000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -1.4821184587610E-12 -1.3324356477270E-09 + 587 5.8600000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -2.0443503404030E-13 -1.6381191710057E-10 + 588 5.8700000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 5.0335789862651E-14 1.9424153136281E-10 + 589 5.8800000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 6.5265402948415E-14 2.3622022618044E-10 + 590 5.8900000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 3.4364634209576E-14 1.1985136279837E-10 + 591 5.9000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -7.8061296565361E-12 + 592 5.9100000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -2.0675473604723E-11 + 593 5.9200000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -1.7632119695098E-11 + 594 5.9300000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -3.2663318280309E-12 + 595 5.9400000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 8.3868060024559E-13 + 596 5.9500000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 1.1491600165116E-12 + 597 5.9600000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 6.6541701479568E-13 + 598 5.9700000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -8.1227092968016E-15 + 599 5.9800000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -2.9313981203294E-14 + 600 5.9900000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -2.8026838005393E-14 + 1 0.0000000000000E+00 8.6492087511576E-03 7.5898950798268E+01 1.8182964717041E+04 + 2 1.0000000000000E-02 8.6685331430122E-03 5.7548082370848E+01 1.3844112022512E+04 + 3 2.0000000000000E-02 8.7265246887720E-03 4.3586713328548E+01 1.0610597434208E+04 + 4 3.0000000000000E-02 8.8232384369704E-03 3.2839757225619E+01 8.1612268195679E+03 + 5 4.0000000000000E-02 8.9587658769047E-03 2.4550591844940E+01 6.2914344955091E+03 + 6 5.0000000000000E-02 9.1332345557351E-03 1.8181318747892E+01 4.8599856052453E+03 + 7 6.0000000000000E-02 9.3468075437353E-03 1.3318088324809E+01 3.7624359065834E+03 + 8 7.0000000000000E-02 9.5996827507556E-03 9.6360345233155E+00 2.9200893248911E+03 + 9 8.0000000000000E-02 9.8920920969573E-03 6.8783634318632E+00 2.2731936239226E+03 + 10 9.0000000000000E-02 1.0224300541455E-02 4.8415521791725E+00 1.7761919148744E+03 + 11 1.0000000000000E-01 1.0596604973079E-02 3.3641775581878E+00 1.3942558689869E+03 + 12 1.1000000000000E-01 1.1009332968024E-02 2.3182557500211E+00 1.1007057721649E+03 + 13 1.2000000000000E-01 1.1462841419657E-02 1.6024416906498E+00 8.7507203208413E+02 + 14 1.3000000000000E-01 1.1957515046225E-02 1.1366493180986E+00 7.0163026657095E+02 + 15 1.4000000000000E-01 1.2493764782630E-02 8.5777485969639E-01 5.6828980011358E+02 + 16 1.5000000000000E-01 1.3072026062808E-02 7.1628473524584E-01 4.6574760562645E+02 + 17 1.6000000000000E-01 1.3692756999557E-02 6.7348603737343E-01 3.8684253830092E+02 + 18 1.7000000000000E-01 1.4356436468958E-02 6.9933901406702E-01 3.2606125463045E+02 + 19 1.8000000000000E-01 1.5063562106716E-02 7.7070182241027E-01 2.7915936587647E+02 + 20 1.9000000000000E-01 1.5814648223932E-02 8.6992083583428E-01 2.4287037940507E+02 + 21 2.0000000000000E-01 1.6610223649912E-02 9.8369718922413E-01 2.1468170287545E+02 + 22 2.1000000000000E-01 1.7450829509682E-02 1.1021740368940E+00 1.9266204058085E+02 + 23 2.2000000000000E-01 1.8337016943899E-02 1.2182007197101E+00 1.7532831560770E+02 + 24 2.3000000000000E-01 1.9269344778762E-02 1.3267401671993E+00 1.6154308502927E+02 + 25 2.4000000000000E-01 2.0248377153498E-02 1.4243938149977E+00 1.5043550162417E+02 + 26 2.5000000000000E-01 2.1274681112826E-02 1.5090235409282E+00 1.4134042574400E+02 + 27 2.6000000000000E-01 2.2348824171650E-02 1.5794530552868E+00 1.3375147982320E+02 + 28 2.7000000000000E-01 2.3471371859025E-02 1.6352330425239E+00 1.2728477940860E+02 + 29 2.8000000000000E-01 2.4642885248216E-02 1.6764563128715E+00 1.2165083517203E+02 + 30 2.9000000000000E-01 2.5863918479405E-02 1.7036117651392E+00 1.1663273414796E+02 + 31 3.0000000000000E-01 2.7135016281310E-02 1.7174687334530E+00 1.1206918444468E+02 + 32 3.1000000000000E-01 2.8456711497715E-02 1.7189856176794E+00 1.0784135433519E+02 + 33 3.2000000000000E-01 2.9829522624566E-02 1.7092382559428E+00 1.0386268061360E+02 + 34 3.3000000000000E-01 3.1253951363016E-02 1.6893644320109E+00 1.0007099773270E+02 + 35 3.4000000000000E-01 3.2730480193438E-02 1.6605215144285E+00 9.6422475144848E+01 + 36 3.5000000000000E-01 3.4259569975168E-02 1.6238546966536E+00 9.2886959127906E+01 + 37 3.6000000000000E-01 3.5841657576397E-02 1.5804737229338E+00 8.9444403132058E+01 + 38 3.7000000000000E-01 3.7477153538350E-02 1.5314363547450E+00 8.6082140650899E+01 + 39 3.8000000000000E-01 3.9166439777625E-02 1.4777371531793E+00 8.2792809666863E+01 + 40 3.9000000000000E-01 4.0909867330300E-02 1.4203004222736E+00 7.9572780611711E+01 + 41 4.0000000000000E-01 4.2707754141165E-02 1.3599763805148E+00 7.6420973029725E+01 + 42 4.1000000000000E-01 4.4560382901260E-02 1.2975398090408E+00 7.3337971859465E+01 + 43 4.2000000000000E-01 4.6467998936689E-02 1.2336905723784E+00 7.0325374169284E+01 + 44 4.3000000000000E-01 4.8430808151525E-02 1.1690555272853E+00 6.7385312627638E+01 + 45 4.4000000000000E-01 5.0448975027512E-02 1.1041914327081E+00 6.4520113988549E+01 + 46 4.5000000000000E-01 5.2522620683159E-02 1.0395885532884E+00 6.1732060210401E+01 + 47 4.6000000000000E-01 5.4651820994746E-02 9.7567471361306E-01 5.9023227102674E+01 + 48 4.7000000000000E-01 5.6836604781750E-02 9.1281961318296E-01 5.6395381070225E+01 + 49 4.8000000000000E-01 5.9076952059157E-02 8.5133925500690E-01 5.3849918952442E+01 + 50 4.9000000000000E-01 6.1372792359156E-02 7.9150037554519E-01 5.1387839408900E+01 + 51 5.0000000000000E-01 6.3724003124753E-02 7.3352479185273E-01 4.9009736996539E+01 + 52 5.1000000000000E-01 6.6130408177894E-02 6.7759360437747E-01 4.6715812181533E+01 + 53 5.2000000000000E-01 6.8591776264764E-02 6.2385121192990E-01 4.4505892161115E+01 + 54 5.3000000000000E-01 7.1107819681032E-02 5.7240910966399E-01 4.2379458637858E+01 + 55 5.4000000000000E-01 7.3678192979908E-02 5.2334945217457E-01 4.0335679670512E+01 + 56 5.5000000000000E-01 7.6302491765990E-02 4.7672837258211E-01 3.8373443483562E+01 + 57 5.6000000000000E-01 7.8980251578006E-02 4.3257905521061E-01 3.6491392701015E+01 + 58 5.7000000000000E-01 8.1710946863656E-02 3.9091456455448E-01 3.4687957916735E+01 + 59 5.8000000000000E-01 8.4493990049887E-02 3.5173043699648E-01 3.2961389853995E+01 + 60 5.9000000000000E-01 8.7328730712023E-02 3.1500704444450E-01 3.1309789624407E+01 + 61 6.0000000000000E-01 9.0214454845264E-02 2.8071174091872E-01 2.9731136789464E+01 + 62 6.1000000000000E-01 9.3150384242152E-02 2.4880080431823E-01 2.8223315071130E+01 + 63 6.2000000000000E-01 9.6135675979635E-02 2.1922118627575E-01 2.6784135662581E+01 + 64 6.3000000000000E-01 9.9169422019389E-02 1.9191208328604E-01 2.5411358165286E+01 + 65 6.4000000000000E-01 1.0225064892509E-01 1.6680634226584E-01 2.4102709230998E+01 + 66 6.5000000000000E-01 1.0537831770022E-01 1.4383171344696E-01 2.2855899022410E+01 + 67 6.6000000000000E-01 1.0855132375004E-01 1.2291196308122E-01 2.1668635628383E+01 + 68 6.7000000000000E-01 1.1176849697108E-01 1.0396785789639E-01 2.0538637582135E+01 + 69 6.8000000000000E-01 1.1502860197160E-01 8.6918032624176E-02 1.9463644636048E+01 + 70 6.9000000000000E-01 1.1833033842607E-01 7.1679751256327E-02 1.8441426946850E+01 + 71 7.0000000000000E-01 1.2167234156654E-01 5.8169571995292E-02 1.7469792821346E+01 + 72 7.1000000000000E-01 1.2505318281373E-01 4.6303925171861E-02 1.6546595166693E+01 + 73 7.2000000000000E-01 1.2847137054994E-01 3.5999612715368E-02 1.5669736781484E+01 + 74 7.3000000000000E-01 1.3192535103596E-01 2.7174237094128E-02 1.4837174615052E+01 + 75 7.4000000000000E-01 1.3541350947350E-01 1.9746567001255E-02 1.4046923113154E+01 + 76 7.5000000000000E-01 1.3893417121438E-01 1.3636846449018E-02 1.3297056758700E+01 + 77 7.6000000000000E-01 1.4248560311708E-01 8.7670533567250E-03 1.2585711906897E+01 + 78 7.7000000000000E-01 1.4606601505105E-01 5.0611131745418E-03 1.1911088005111E+01 + 79 7.8000000000000E-01 1.4967356154832E-01 2.4450725792234E-03 1.1271448279079E+01 + 80 7.9000000000000E-01 1.5330634360156E-01 8.4723780763307E-04 1.0665119958934E+01 + 81 8.0000000000000E-01 1.5696241060725E-01 1.9828175920176E-04 1.0090494111331E+01 + 82 8.1000000000000E-01 1.6063976245176E-01 4.3132359808715E-04 9.5460251361205E+00 + 83 8.2000000000000E-01 1.6433635173780E-01 1.4819842182580E-03 9.0302299802279E+00 + 84 8.3000000000000E-01 1.6805008614782E-01 3.2884205983285E-03 8.5416871151734E+00 + 85 8.4000000000000E-01 1.7177883094043E-01 5.7913417659188E-03 8.0790353193568E+00 + 86 8.5000000000000E-01 1.7552041157535E-01 8.9340088117211E-03 7.6409723012677E+00 + 87 8.6000000000000E-01 1.7927261646155E-01 1.2662221139403E-02 7.2262531953980E+00 + 88 8.7000000000000E-01 1.8303319982268E-01 1.6924290907114E-02 6.8336889586412E+00 + 89 8.8000000000000E-01 1.8679988467342E-01 2.1671007407768E-02 6.4621446913872E+00 + 90 8.9000000000000E-01 1.9057036589964E-01 2.6855592946811E-02 6.1105379043249E+00 + 91 9.0000000000000E-01 1.9434231343452E-01 3.2433651605955E-02 5.7778367491090E+00 + 92 9.1000000000000E-01 1.9811337552261E-01 3.8363112127921E-02 5.4630582285084E+00 + 93 9.2000000000000E-01 2.0188118206302E-01 4.4604166019045E-02 5.1652663994001E+00 + 94 9.3000000000000E-01 2.0564334802239E-01 5.1119201842062E-02 4.8835705799775E+00 + 95 9.4000000000000E-01 2.0939747690813E-01 5.7872736559509E-02 4.6171235707807E+00 + 96 9.5000000000000E-01 2.1314116429165E-01 6.4831344687400E-02 4.3651198976060E+00 + 97 9.6000000000000E-01 2.1687200137139E-01 7.1963585928340E-02 4.1267940829897E+00 + 98 9.7000000000000E-01 2.2058757856462E-01 7.9239931871725E-02 3.9014189517697E+00 + 99 9.8000000000000E-01 2.2428548911738E-01 8.6632692275554E-02 3.6883039751864E+00 + 100 9.9000000000000E-01 2.2796333272100E-01 9.4115941378420E-02 3.4867936570778E+00 + 101 1.0000000000000E+00 2.3161871912433E-01 1.0166544463115E-01 3.2962659649382E+00 + 102 1.0100000000000E+00 2.3524927172995E-01 1.0925858618419E-01 3.1161308079278E+00 + 103 1.0200000000000E+00 2.3885263116330E-01 1.1687429741915E-01 2.9458285633342E+00 + 104 1.0300000000000E+00 2.4242645880322E-01 1.2449298676954E-01 2.7848286524845E+00 + 105 1.0400000000000E+00 2.4596844026285E-01 1.3209647103770E-01 2.6326281666718E+00 + 106 1.0500000000000E+00 2.4947628880991E-01 1.3966790837952E-01 2.4887505432976E+00 + 107 1.0600000000000E+00 2.5294774871555E-01 1.4719173309815E-01 2.3527442921161E+00 + 108 1.0700000000000E+00 2.5638059852141E-01 1.5465359235981E-01 2.2241817712071E+00 + 109 1.0800000000000E+00 2.5977265421485E-01 1.6204028492001E-01 2.1026580120808E+00 + 110 1.0900000000000E+00 2.6312177230268E-01 1.6933970192670E-01 1.9877895931406E+00 + 111 1.1000000000000E+00 2.6642585277430E-01 1.7654076984702E-01 1.8792135605717E+00 + 112 1.1100000000000E+00 2.6968284194564E-01 1.8363339554699E-01 1.7765863956070E+00 + 113 1.1200000000000E+00 2.7289073517586E-01 1.9060841353847E-01 1.6795830270181E+00 + 114 1.1300000000000E+00 2.7604757944942E-01 1.9745753539344E-01 1.5878958876029E+00 + 115 1.1400000000000E+00 2.7915147581686E-01 2.0417330131444E-01 1.5012340133797E+00 + 116 1.1500000000000E+00 2.8220058168814E-01 2.1074903383852E-01 1.4193221841530E+00 + 117 1.1600000000000E+00 2.8519311297343E-01 2.1717879364292E-01 1.3419001040841E+00 + 118 1.1700000000000E+00 2.8812734606658E-01 2.2345733741168E-01 1.2687216208781E+00 + 119 1.1800000000000E+00 2.9100161966782E-01 2.2958007771432E-01 1.1995539821900E+00 + 120 1.1900000000000E+00 2.9381433644242E-01 2.3554304483998E-01 1.1341771278493E+00 + 121 1.2000000000000E+00 2.9656396451341E-01 2.4134285052305E-01 1.0723830165083E+00 + 122 1.2100000000000E+00 2.9924903878685E-01 2.4697665348876E-01 1.0139749853329E+00 + 123 1.2200000000000E+00 3.0186816210922E-01 2.5244212673998E-01 9.5876714137103E-01 + 124 1.2300000000000E+00 3.0442000625707E-01 2.5773742649877E-01 9.0658378325825E-01 + 125 1.2400000000000E+00 3.0690331276010E-01 2.6286116270858E-01 8.5725885194928E-01 + 126 1.2500000000000E+00 3.0931689355936E-01 2.6781237099546E-01 8.1063540919539E-01 + 127 1.2600000000000E+00 3.1165963150326E-01 2.7259048597886E-01 7.6656514252476E-01 + 128 1.2700000000000E+00 3.1393048068453E-01 2.7719531581594E-01 7.2490789552332E-01 + 129 1.2800000000000E+00 3.1612846662214E-01 2.8162701785681E-01 6.8553122225633E-01 + 130 1.2900000000000E+00 3.1825268629280E-01 2.8588607528374E-01 6.4830996471684E-01 + 131 1.3000000000000E+00 3.2030230801726E-01 2.8997327460480E-01 6.1312585223548E-01 + 132 1.3100000000000E+00 3.2227657120708E-01 2.9388968387245E-01 5.7986712183515E-01 + 133 1.3200000000000E+00 3.2417478597828E-01 2.9763663150203E-01 5.4842815856452E-01 + 134 1.3300000000000E+00 3.2599633263849E-01 3.0121568557280E-01 5.1870915489450E-01 + 135 1.3400000000000E+00 3.2774066105485E-01 3.0462863350783E-01 4.9061578831091E-01 + 136 1.3500000000000E+00 3.2940728991004E-01 3.0787746204769E-01 4.6405891628342E-01 + 137 1.3600000000000E+00 3.3099580585438E-01 3.1096433745675E-01 4.3895428783485E-01 + 138 1.3700000000000E+00 3.3250586256185E-01 3.1389158593064E-01 4.1522227097430E-01 + 139 1.3800000000000E+00 3.3393717969833E-01 3.1666167420689E-01 3.9278759529188E-01 + 140 1.3900000000000E+00 3.3528954181041E-01 3.1927719041805E-01 3.7157910904115E-01 + 141 1.4000000000000E+00 3.3656279714299E-01 3.2174082526403E-01 3.5152955005700E-01 + 142 1.4100000000000E+00 3.3775685639415E-01 3.2405535361818E-01 3.3257532987198E-01 + 143 1.4200000000000E+00 3.3887169141562E-01 3.2622361671402E-01 3.1465633040322E-01 + 144 1.4300000000000E+00 3.3990733386692E-01 3.2824850508652E-01 2.9771571258554E-01 + 145 1.4400000000000E+00 3.4086387383122E-01 3.3013294245884E-01 2.8169973632637E-01 + 146 1.4500000000000E+00 3.4174145840085E-01 3.3187987077105E-01 2.6655759115582E-01 + 147 1.4600000000000E+00 3.4254029023979E-01 3.3349223654028E-01 2.5224123694274E-01 + 148 1.4700000000000E+00 3.4326062613045E-01 3.3497297872060E-01 2.3870525404797E-01 + 149 1.4800000000000E+00 3.4390277551163E-01 3.3632501819793E-01 2.2590670228983E-01 + 150 1.4900000000000E+00 3.4446709901401E-01 3.3755124901015E-01 2.1380498810759E-01 + 151 1.5000000000000E+00 3.4495400699931E-01 3.3865453133112E-01 2.0236173932613E-01 + 152 1.5100000000000E+00 3.4536395810866E-01 3.3963768620013E-01 1.9154068695073E-01 + 153 1.5200000000000E+00 3.4569745782517E-01 3.4050349192251E-01 1.8130755345361E-01 + 154 1.5300000000000E+00 3.4595505705540E-01 3.4125468201446E-01 1.7162994705420E-01 + 155 1.5400000000000E+00 3.4613735073382E-01 3.4189394452130E-01 1.6247726153933E-01 + 156 1.5500000000000E+00 3.4624497645360E-01 3.4242392250444E-01 1.5382058121764E-01 + 157 1.5600000000000E+00 3.4627861312692E-01 3.4284721547158E-01 1.4563259065107E-01 + 158 1.5700000000000E+00 3.4623897967711E-01 3.4316638151647E-01 1.3788748885345E-01 + 159 1.5800000000000E+00 3.4612683376461E-01 3.4338393993892E-01 1.3056090768738E-01 + 160 1.5900000000000E+00 3.4594297054804E-01 3.4350237413116E-01 1.2362983424536E-01 + 161 1.6000000000000E+00 3.4568822148133E-01 3.4352413453990E-01 1.1707253699184E-01 + 162 1.6100000000000E+00 3.4536345314716E-01 3.4345164154329E-01 1.1086849553548E-01 + 163 1.6200000000000E+00 3.4496956612661E-01 3.4328728811562E-01 1.0499833386165E-01 + 164 1.6300000000000E+00 3.4450749390443E-01 3.4303344218400E-01 9.9443756900674E-02 + 165 1.6400000000000E+00 3.4397820180889E-01 3.4269244861533E-01 9.4187490311701E-02 + 166 1.6500000000000E+00 3.4338268598468E-01 3.4226663079957E-01 8.9213223366238E-02 + 167 1.6600000000000E+00 3.4272197239719E-01 3.4175829182042E-01 8.4505554819492E-02 + 168 1.6700000000000E+00 3.4199711586584E-01 3.4116971522471E-01 8.0049941658134E-02 + 169 1.6800000000000E+00 3.4120919912423E-01 3.4050316541689E-01 7.5832650612780E-02 + 170 1.6900000000000E+00 3.4035933190408E-01 3.3976088771597E-01 7.1840712322422E-02 + 171 1.7000000000000E+00 3.3944865004038E-01 3.3894510811885E-01 6.8061878037022E-02 + 172 1.7100000000000E+00 3.3847831459434E-01 3.3805803281712E-01 6.4484578743844E-02 + 173 1.7200000000000E+00 3.3744951099112E-01 3.3710184751499E-01 6.1097886603064E-02 + 174 1.7300000000000E+00 3.3636344816882E-01 3.3607871659427E-01 5.7891478578897E-02 + 175 1.7400000000000E+00 3.3522135773554E-01 3.3499078216898E-01 5.4855602153993E-02 + 176 1.7500000000000E+00 3.3402449313096E-01 3.3384016306818E-01 5.1981043017084E-02 + 177 1.7600000000000E+00 3.3277412878922E-01 3.3262895378089E-01 4.9259094616739E-02 + 178 1.7700000000000E+00 3.3147155929974E-01 3.3135922339175E-01 4.6681529477529E-02 + 179 1.7800000000000E+00 3.3011809856286E-01 3.3003301453190E-01 4.4240572178815E-02 + 180 1.7900000000000E+00 3.2871507893744E-01 3.2865234236423E-01 4.1928873900508E-02 + 181 1.8000000000000E+00 3.2726385037730E-01 3.2721919361862E-01 3.9739488444602E-02 + 182 1.8100000000000E+00 3.2576577955429E-01 3.2573552568871E-01 3.7665849645754E-02 + 183 1.8200000000000E+00 3.2422224896540E-01 3.2420326579859E-01 3.5701750088761E-02 + 184 1.8300000000000E+00 3.2263465602195E-01 3.2262431024507E-01 3.3841321055241E-02 + 185 1.8400000000000E+00 3.2100441212181E-01 3.2100052371865E-01 3.2079013626260E-02 + 186 1.8500000000000E+00 3.1933294170812E-01 3.1933373870482E-01 3.0409580871907E-02 + 187 1.8600000000000E+00 3.1762168130647E-01 3.1762575496524E-01 2.8828061062920E-02 + 188 1.8700000000000E+00 3.1587207852599E-01 3.1587833909753E-01 2.7329761843389E-02 + 189 1.8800000000000E+00 3.1408559102910E-01 3.1409322417139E-01 2.5910245307306E-02 + 190 1.8900000000000E+00 3.1226368548404E-01 3.1227210943794E-01 2.4565313925234E-02 + 191 1.9000000000000E+00 3.1040783648594E-01 3.1041666010880E-01 2.3290997270698E-02 + 192 1.9100000000000E+00 3.0851952543018E-01 3.0852850720111E-01 2.2083539499048E-02 + 193 1.9200000000000E+00 3.0660023944030E-01 3.0660924744446E-01 2.0939387534454E-02 + 194 1.9300000000000E+00 3.0465147007379E-01 3.0466044324562E-01 1.9855179923461E-02 + 195 1.9400000000000E+00 3.0267470801257E-01 3.0268362270695E-01 1.8827736316099E-02 + 196 1.9500000000000E+00 3.0067143153747E-01 3.0068027969450E-01 1.7854047537942E-02 + 197 1.9600000000000E+00 2.9864309427517E-01 2.9865187395181E-01 1.6931266218772E-02 + 198 1.9700000000000E+00 2.9659112090076E-01 2.9659983125569E-01 1.6056697945629E-02 + 199 1.9800000000000E+00 2.9451690392460E-01 2.9452554361037E-01 1.5227792909917E-02 + 200 1.9900000000000E+00 2.9242180152949E-01 2.9243036947658E-01 1.4442138020170E-02 + 201 2.0000000000000E+00 2.9030713851166E-01 2.9031563403231E-01 1.3697449453738E-02 + 202 2.0100000000000E+00 2.8817420715610E-01 2.8818262946231E-01 1.2991565622273E-02 + 203 2.0200000000000E+00 2.8602426686199E-01 2.8603261527345E-01 1.2322440527402E-02 + 204 2.0300000000000E+00 2.8385854473914E-01 2.8386681863331E-01 1.1688137484384E-02 + 205 2.0400000000000E+00 2.8167823591561E-01 2.8168643472961E-01 1.1086823192846E-02 + 206 2.0500000000000E+00 2.7948450391913E-01 2.7949262714808E-01 1.0516762134925E-02 + 207 2.0600000000000E+00 2.7727848107219E-01 2.7728652826692E-01 9.9763112823504E-03 + 208 2.0700000000000E+00 2.7506126890062E-01 2.7506923966567E-01 9.4639150949990E-03 + 209 2.0800000000000E+00 2.7283393855527E-01 2.7284183254690E-01 8.9781007945424E-03 + 210 2.0900000000000E+00 2.7059753124470E-01 2.7060534816893E-01 8.5174738977439E-03 + 211 2.1000000000000E+00 2.6835305867751E-01 2.6836079828826E-01 8.0807139947922E-03 + 212 2.1100000000000E+00 2.6610150351290E-01 2.6610916561015E-01 7.6665707590124E-03 + 213 2.1200000000000E+00 2.6384381981822E-01 2.6385140424620E-01 7.2738601749955E-03 + 214 2.1300000000000E+00 2.6158093353228E-01 2.6158844017775E-01 6.9014609729602E-03 + 215 2.1400000000000E+00 2.5931374293343E-01 2.5932117172396E-01 6.5483112578863E-03 + 216 2.1500000000000E+00 2.5704311911137E-01 2.5705047001371E-01 6.2134053225235E-03 + 217 2.1600000000000E+00 2.5476990644190E-01 2.5477717946035E-01 5.8957906341206E-03 + 218 2.1700000000000E+00 2.5249492306362E-01 2.5250211823848E-01 5.5945649852098E-03 + 219 2.1800000000000E+00 2.5021896135599E-01 2.5022607876204E-01 5.3088737993699E-03 + 220 2.1900000000000E+00 2.4794278841800E-01 2.4794982816303E-01 5.0379075833817E-03 + 221 2.2000000000000E+00 2.4566714654678E-01 2.4567410877014E-01 4.7808995176799E-03 + 222 2.2100000000000E+00 2.4339275371562E-01 2.4339963858684E-01 4.5371231774870E-03 + 223 2.2200000000000E+00 2.4112030405089E-01 2.4112711176832E-01 4.3058903774138E-03 + 224 2.2300000000000E+00 2.3885046830728E-01 2.3885719909678E-01 4.0865491327388E-03 + 225 2.2400000000000E+00 2.3658389434101E-01 2.3659054845471E-01 3.8784817309127E-03 + 226 2.2500000000000E+00 2.3432120758061E-01 2.3432778529561E-01 3.6811029072740E-03 + 227 2.2600000000000E+00 2.3206301149474E-01 2.3206951311198E-01 3.4938581192347E-03 + 228 2.2700000000000E+00 2.2980988805693E-01 2.2981631389999E-01 3.3162219135516E-03 + 229 2.2800000000000E+00 2.2756239820675E-01 2.2756874862074E-01 3.1476963815483E-03 + 230 2.2900000000000E+00 2.2532108230721E-01 2.2532735765770E-01 2.9878096975173E-03 + 231 2.3000000000000E+00 2.2308646059812E-01 2.2309266127006E-01 2.8361147357403E-03 + 232 2.3100000000000E+00 2.2085903364511E-01 2.2086516004182E-01 2.6921877618321E-03 + 233 2.3200000000000E+00 2.1863928278419E-01 2.1864533532638E-01 2.5556271943395E-03 + 234 2.3300000000000E+00 2.1642767056156E-01 2.1643364968637E-01 2.4260524327900E-03 + 235 2.3400000000000E+00 2.1422464116854E-01 2.1423054732864E-01 2.3031027485747E-03 + 236 2.3500000000000E+00 2.1203062087146E-01 2.1203645453413E-01 2.1864362352136E-03 + 237 2.3600000000000E+00 2.0984601843631E-01 2.0985178008258E-01 2.0757288148054E-03 + 238 2.3700000000000E+00 2.0767122554805E-01 2.0767691567190E-01 1.9706732976080E-03 + 239 2.3800000000000E+00 2.0550661722452E-01 2.0551223633207E-01 1.8709784918695E-03 + 240 2.3900000000000E+00 2.0335255222473E-01 2.0335810083342E-01 1.7763683611597E-03 + 241 2.4000000000000E+00 2.0120937345147E-01 2.0121485208937E-01 1.6865812266638E-03 + 242 2.4100000000000E+00 1.9907740834824E-01 1.9908281755331E-01 1.6013690120056E-03 + 243 2.4200000000000E+00 1.9695696929032E-01 1.9696230960970E-01 1.5204965282645E-03 + 244 2.4300000000000E+00 1.9484835396996E-01 1.9485362595933E-01 1.4437407970509E-03 + 245 2.4400000000000E+00 1.9275184577566E-01 1.9275704999855E-01 1.3708904095870E-03 + 246 2.4500000000000E+00 1.9066771416544E-01 1.9067285119265E-01 1.3017449198285E-03 + 247 2.4600000000000E+00 1.8859621503411E-01 1.8860128544311E-01 1.2361142698054E-03 + 248 2.4700000000000E+00 1.8653759107451E-01 1.8654259544884E-01 1.1738182454607E-03 + 249 2.4800000000000E+00 1.8449207213266E-01 1.8449701106139E-01 1.1146859613332E-03 + 250 2.4900000000000E+00 1.8245987555686E-01 1.8246474963406E-01 1.0585553725257E-03 + 251 2.5000000000000E+00 1.8044120654067E-01 1.8044601636489E-01 1.0052728125221E-03 + 252 2.5100000000000E+00 1.7843625845984E-01 1.7844100463363E-01 9.5469255544837E-04 + 253 2.5200000000000E+00 1.7644521320313E-01 1.7644989633256E-01 9.0667640145835E-04 + 254 2.5300000000000E+00 1.7446824149708E-01 1.7447286219130E-01 8.6109328403189E-04 + 255 2.5400000000000E+00 1.7250550322472E-01 1.7251006209548E-01 8.1781889799970E-04 + 256 2.5500000000000E+00 1.7055714773821E-01 1.7056164539951E-01 7.7673534717242E-04 + 257 2.5600000000000E+00 1.6862331416556E-01 1.6862775123320E-01 7.3773081055709E-04 + 258 2.5700000000000E+00 1.6670413171125E-01 1.6670850880246E-01 7.0069922614999E-04 + 259 2.5800000000000E+00 1.6479971995101E-01 1.6480403768411E-01 6.6553999136024E-04 + 260 2.5900000000000E+00 1.6291018912066E-01 1.6291444811467E-01 6.3215767920583E-04 + 261 2.6000000000000E+00 1.6103564039903E-01 1.6103984127336E-01 6.0046176941822E-04 + 262 2.6100000000000E+00 1.5917616618516E-01 1.5918030955926E-01 5.7036639366354E-04 + 263 2.6200000000000E+00 1.5733185036961E-01 1.5733593686270E-01 5.4179009415273E-04 + 264 2.6300000000000E+00 1.5550276860017E-01 1.5550679883093E-01 5.1465559489950E-04 + 265 2.6400000000000E+00 1.5368898854180E-01 1.5369296312808E-01 4.8888958496841E-04 + 266 2.6500000000000E+00 1.5189057013102E-01 1.5189448968960E-01 4.6442251309282E-04 + 267 2.6600000000000E+00 1.5010756582472E-01 1.5011143097102E-01 4.4118839302322E-04 + 268 2.6700000000000E+00 1.4834002084345E-01 1.4834383219132E-01 4.1912461907058E-04 + 269 2.6800000000000E+00 1.4658797340938E-01 1.4659173157086E-01 3.9817179129826E-04 + 270 2.6900000000000E+00 1.4485145497877E-01 1.4485516056385E-01 3.7827354983077E-04 + 271 2.7000000000000E+00 1.4313049046920E-01 1.4313414408564E-01 3.5937641783087E-04 + 272 2.7100000000000E+00 1.4142509848158E-01 1.4142870073473E-01 3.4142965266279E-04 + 273 2.7200000000000E+00 1.3973529151702E-01 1.3973884300955E-01 3.2438510481204E-04 + 274 2.7300000000000E+00 1.3806107618848E-01 1.3806457752030E-01 3.0819708417385E-04 + 275 2.7400000000000E+00 1.3640245342758E-01 1.3640590519561E-01 2.9282223328736E-04 + 276 2.7500000000000E+00 1.3475941868631E-01 1.3476282148435E-01 2.7821940717982E-04 + 277 2.7600000000000E+00 1.3313196213399E-01 1.3313531655255E-01 2.6434955946258E-04 + 278 2.7700000000000E+00 1.3152006884929E-01 1.3152337547546E-01 2.5117563433755E-04 + 279 2.7800000000000E+00 1.2992371900767E-01 1.2992697842499E-01 2.3866246423091E-04 + 280 2.7900000000000E+00 1.2834288806407E-01 1.2834610085239E-01 2.2677667272901E-04 + 281 2.8000000000000E+00 1.2677754693106E-01 1.2678071366643E-01 2.1548658255726E-04 + 282 2.8100000000000E+00 1.2522766215246E-01 1.2523078340703E-01 2.0476212833674E-04 + 283 2.8200000000000E+00 1.2369319607263E-01 1.2369627241451E-01 1.9457477385074E-04 + 284 2.8300000000000E+00 1.2217410700125E-01 1.2217713899448E-01 1.8489743361288E-04 + 285 2.8400000000000E+00 1.2067034937403E-01 1.2067333757841E-01 1.7570439848371E-04 + 286 2.8500000000000E+00 1.1918187390902E-01 1.1918481888008E-01 1.6697126514242E-04 + 287 2.8600000000000E+00 1.1770862775897E-01 1.1771153004787E-01 1.5867486920885E-04 + 288 2.8700000000000E+00 1.1625055465953E-01 1.1625341481299E-01 1.5079322181272E-04 + 289 2.8800000000000E+00 1.1480759507356E-01 1.1481041363381E-01 1.4330544945397E-04 + 290 2.8900000000000E+00 1.1337968633152E-01 1.1338246383620E-01 1.3619173695401E-04 + 291 2.9000000000000E+00 1.1196676276800E-01 1.1196949975016E-01 1.2943327336135E-04 + 292 2.9100000000000E+00 1.1056875585460E-01 1.1057145284259E-01 1.2301220064343E-04 + 293 2.9200000000000E+00 1.0918559432905E-01 1.0918825184651E-01 1.1691156502041E-04 + 294 2.9300000000000E+00 1.0781720432080E-01 1.0781982288660E-01 1.1111527081530E-04 + 295 2.9400000000000E+00 1.0646350947302E-01 1.0646608960125E-01 1.0560803666787E-04 + 296 2.9500000000000E+00 1.0512443106127E-01 1.0512697326116E-01 1.0037535401539E-04 + 297 2.9600000000000E+00 1.0379988810862E-01 1.0380239288455E-01 9.5403447698121E-05 + 298 2.9700000000000E+00 1.0248979749763E-01 1.0249226534908E-01 9.0679238597210E-05 + 299 2.9800000000000E+00 1.0119407407897E-01 1.0119650550052E-01 8.6190308190311E-05 + 300 2.9900000000000E+00 9.9912630776958E-02 9.9915026258251E-02 8.1924864925126E-05 + 301 3.0000000000000E+00 9.8645378691939E-02 9.8647738717675E-02 7.7871712325860E-05 + 302 3.0100000000000E+00 9.7392227199670E-02 9.7394552249588E-02 7.4020218726139E-05 + 303 3.0200000000000E+00 9.6153084047721E-02 9.6155374596594E-02 7.0360288565758E-05 + 304 3.0300000000000E+00 9.4927855448992E-02 9.4930111966617E-02 6.6882335147142E-05 + 305 3.0400000000000E+00 9.3716446172386E-02 9.3718669123586E-02 6.3577254797059E-05 + 306 3.0500000000000E+00 9.2518759630724E-02 9.2520949475343E-02 6.0436402344879E-05 + 307 3.0600000000000E+00 9.1334697965950E-02 9.1336855158857E-02 5.7451567859222E-05 + 308 3.0700000000000E+00 9.0164162131697E-02 9.0166287122788E-02 5.4614954574284E-05 + 309 3.0800000000000E+00 8.9007051973273E-02 8.9009145207479E-02 5.1919157942416E-05 + 310 3.0900000000000E+00 8.7863266305124E-02 8.7865328222422E-02 4.9357145762122E-05 + 311 3.1000000000000E+00 8.6732702985847E-02 8.6734734021266E-02 4.6922239314061E-05 + 312 3.1100000000000E+00 8.5615258990793E-02 8.5617259574430E-02 4.4608095469051E-05 + 313 3.1200000000000E+00 8.4510830482330E-02 8.4512801039365E-02 4.2408689699349E-05 + 314 3.1300000000000E+00 8.3419312877827E-02 8.3421253828538E-02 4.0318299966167E-05 + 315 3.1400000000000E+00 8.2340600915401E-02 8.2342512675184E-02 3.8331491420027E-05 + 316 3.1500000000000E+00 8.1274588717492E-02 8.1276471696879E-02 3.6443101888028E-05 + 317 3.1600000000000E+00 8.0221169852320E-02 8.0223024457001E-02 3.4648228094713E-05 + 318 3.1700000000000E+00 7.9180237393269E-02 7.9182064024117E-02 3.2942212588621E-05 + 319 3.1800000000000E+00 7.8151683976265E-02 7.8153483029355E-02 3.1320631331448E-05 + 320 3.1900000000000E+00 7.7135401855180E-02 7.7137173721819E-02 2.9779281919950E-05 + 321 3.2000000000000E+00 7.6131282955329E-02 7.6133028022083E-02 2.8314172406455E-05 + 322 3.2100000000000E+00 7.5139218925101E-02 7.5140937573826E-02 2.6921510686753E-05 + 323 3.2200000000000E+00 7.4159101185770E-02 7.4160793793623E-02 2.5597694428801E-05 + 324 3.2300000000000E+00 7.3190820979547E-02 7.3192487919005E-02 2.4339301510295E-05 + 325 3.2400000000000E+00 7.2234269415895E-02 7.2235911054819E-02 2.3143080944821E-05 + 326 3.2500000000000E+00 7.1289337516180E-02 7.1290954217866E-02 2.2005944264514E-05 + 327 3.2600000000000E+00 7.0355916256684E-02 7.0357508379867E-02 2.0924957344050E-05 + 328 3.2700000000000E+00 6.9433896610027E-02 6.9435464508911E-02 1.9897332634334E-05 + 329 3.2800000000000E+00 6.8523169585050E-02 6.8524713609344E-02 1.8920421794749E-05 + 330 3.2900000000000E+00 6.7623626265185E-02 6.7625146760142E-02 1.7991708693246E-05 + 331 3.3000000000000E+00 6.6735157845368E-02 6.6736655151821E-02 1.7108802766288E-05 + 332 3.3100000000000E+00 6.5857655667533E-02 6.5859130121923E-02 1.6269432709198E-05 + 333 3.3200000000000E+00 6.4991011254704E-02 6.4992463189126E-02 1.5471440491334E-05 + 334 3.3300000000000E+00 6.4135116343768E-02 6.4136546086001E-02 1.4712775668177E-05 + 335 3.3400000000000E+00 6.3289862916912E-02 6.3291270790461E-02 1.3991489986547E-05 + 336 3.3500000000000E+00 6.2455143231814E-02 6.2456529555946E-02 1.3305732256767E-05 + 337 3.3600000000000E+00 6.1630849850576E-02 6.1632214940359E-02 1.2653743489276E-05 + 338 3.3700000000000E+00 6.0816875667478E-02 6.0818219833817E-02 1.2033852271368E-05 + 339 3.3800000000000E+00 6.0013113935542E-02 6.0014437485223E-02 1.1444470382422E-05 + 340 3.3900000000000E+00 5.9219458291989E-02 5.9220761527713E-02 1.0884088625271E-05 + 341 3.4000000000000E+00 5.8435802782572E-02 5.8437086002998E-02 1.0351272872557E-05 + 342 3.4100000000000E+00 5.7662041884860E-02 5.7663305384641E-02 9.8446603077523E-06 + 343 3.4200000000000E+00 5.6898070530467E-02 5.6899314600295E-02 9.3629558599003E-06 + 344 3.4300000000000E+00 5.6143784126295E-02 5.6145009052934E-02 8.9049288138097E-06 + 345 3.4400000000000E+00 5.5399078574778E-02 5.5400284641110E-02 8.4694095946946E-06 + 346 3.4500000000000E+00 5.4663850293194E-02 5.4665037778257E-02 8.0552867111009E-06 + 347 3.4600000000000E+00 5.3937996232052E-02 5.3939165411079E-02 7.6615038548037E-06 + 348 3.4700000000000E+00 5.3221413892587E-02 5.3222565037048E-02 7.2870571436462E-06 + 349 3.4800000000000E+00 5.2514001343387E-02 5.2515134721028E-02 6.9309925055063E-06 + 350 3.4900000000000E+00 5.1815657236186E-02 5.1816773111069E-02 6.5924031914947E-06 + 351 3.5000000000000E+00 5.1126280820841E-02 5.1127379453386E-02 6.2704274159069E-06 + 352 3.5100000000000E+00 5.0445771959520E-02 5.0446853606544E-02 5.9642461131645E-06 + 353 3.5200000000000E+00 4.9774031140130E-02 4.9775096054887E-02 5.6730808084641E-06 + 354 3.5300000000000E+00 4.9110959488997E-02 4.9112007921218E-02 5.3961915944845E-06 + 355 3.5400000000000E+00 4.8456458782839E-02 4.8457490978771E-02 5.1328752099624E-06 + 356 3.5500000000000E+00 4.7810431460034E-02 4.7811447662483E-02 4.8824632145601E-06 + 357 3.5600000000000E+00 4.7172780631225E-02 4.7173781079593E-02 4.6443202548681E-06 + 358 3.5700000000000E+00 4.6543410089265E-02 4.6544395019590E-02 4.4178424179596E-06 + 359 3.5800000000000E+00 4.5922224318541E-02 4.5923193963535E-02 4.2024556663651E-06 + 360 3.5900000000000E+00 4.5309128503676E-02 4.5310083092768E-02 3.9976143527556E-06 + 361 3.6000000000000E+00 4.4704028537653E-02 4.4704968297026E-02 3.8027998072763E-06 + 362 3.6100000000000E+00 4.4106831029361E-02 4.4107756181990E-02 3.6175189975130E-06 + 363 3.6200000000000E+00 4.3517443310591E-02 4.3518354076281E-02 3.4413032532923E-06 + 364 3.6300000000000E+00 4.2935773442493E-02 4.2936670037921E-02 3.2737070575008E-06 + 365 3.6400000000000E+00 4.2361730221527E-02 4.2362612860278E-02 3.1143068951474E-06 + 366 3.6500000000000E+00 4.1795223184906E-02 4.1796092077510E-02 2.9627001618242E-06 + 367 3.6600000000000E+00 4.1236162615559E-02 4.1237017969531E-02 2.8185041251779E-06 + 368 3.6700000000000E+00 4.0684459546633E-02 4.0685301566508E-02 2.6813549392953E-06 + 369 3.6800000000000E+00 4.0140025765536E-02 4.0140854652910E-02 2.5509067076385E-06 + 370 3.6900000000000E+00 3.9602773817558E-02 3.9603589771122E-02 2.4268305929457E-06 + 371 3.7000000000000E+00 3.9072617009062E-02 3.9073420224638E-02 2.3088139717153E-06 + 372 3.7100000000000E+00 3.8549469410275E-02 3.8550260080855E-02 2.1965596302644E-06 + 373 3.7200000000000E+00 3.8033245857690E-02 3.8034024173471E-02 2.0897850017968E-06 + 374 3.7300000000000E+00 3.7523861956088E-02 3.7524628104509E-02 1.9882214402170E-06 + 375 3.7400000000000E+00 3.7021234080203E-02 3.7021988245979E-02 1.8916135316240E-06 + 376 3.7500000000000E+00 3.6525279376031E-02 3.6526021741189E-02 1.7997184385230E-06 + 377 3.7600000000000E+00 3.6035915761805E-02 3.6036646505719E-02 1.7123052780438E-06 + 378 3.7700000000000E+00 3.5553061928648E-02 3.5553781228074E-02 1.6291545300975E-06 + 379 3.7800000000000E+00 3.5076637340907E-02 3.5077345370017E-02 1.5500574755729E-06 + 380 3.7900000000000E+00 3.4606562236193E-02 3.4607259166610E-02 1.4748156622675E-06 + 381 3.8000000000000E+00 3.4142757625127E-02 3.4143443625958E-02 1.4032403971909E-06 + 382 3.8100000000000E+00 3.3685145290813E-02 3.3685820528682E-02 1.3351522646325E-06 + 383 3.8200000000000E+00 3.3233647788036E-02 3.3234312427118E-02 1.2703806673254E-06 + 384 3.8300000000000E+00 3.2788188442209E-02 3.2788842644262E-02 1.2087633914768E-06 + 385 3.8400000000000E+00 3.2348691348070E-02 3.2349335272470E-02 1.1501461922672E-06 + 386 3.8500000000000E+00 3.1915081368144E-02 3.1915715171915E-02 1.0943824008729E-06 + 387 3.8600000000000E+00 3.1487284130977E-02 3.1487907968822E-02 1.0413325503663E-06 + 388 3.8700000000000E+00 3.1065226029150E-02 3.1065840053484E-02 9.9086402043774E-07 + 389 3.8800000000000E+00 3.0648834217082E-02 3.0649438578065E-02 9.4285069982031E-07 + 390 3.8900000000000E+00 3.0238036608644E-02 3.0238631454208E-02 8.9717266504237E-07 + 391 3.9000000000000E+00 2.9832761874563E-02 2.9833347350445E-02 8.5371587577945E-07 + 392 3.9100000000000E+00 2.9432939439659E-02 2.9433515689431E-02 8.1237188448729E-07 + 393 3.9200000000000E+00 2.9038499479893E-02 2.9039066644992E-02 7.7303756118331E-07 + 394 3.9300000000000E+00 2.8649372919261E-02 2.8649931139018E-02 7.3561483128991E-07 + 395 3.9400000000000E+00 2.8265491426512E-02 2.8266040838182E-02 7.0001042674489E-07 + 396 3.9500000000000E+00 2.7886787411726E-02 2.7887328150516E-02 6.6613564944499E-07 + 397 3.9600000000000E+00 2.7513194022738E-02 2.7513726221838E-02 6.3390614608614E-07 + 398 3.9700000000000E+00 2.7144645141429E-02 2.7145168932036E-02 6.0324169468708E-07 + 399 3.9800000000000E+00 2.6781075379878E-02 2.6781590891228E-02 5.7406600101568E-07 + 400 3.9900000000000E+00 2.6422420076393E-02 2.6422927435786E-02 5.4630650566048E-07 + 401 4.0000000000000E+00 2.6068615291419E-02 2.6069114624249E-02 5.1989420026051E-07 + 402 4.0100000000000E+00 2.5719597803339E-02 2.5720089233118E-02 4.9476345293333E-07 + 403 4.0200000000000E+00 2.5375305104155E-02 2.5375788752543E-02 4.7085184246652E-07 + 404 4.0300000000000E+00 2.5035675395082E-02 2.5036151381909E-02 4.4810000034125E-07 + 405 4.0400000000000E+00 2.4700647582032E-02 2.4701116025328E-02 4.2645146103968E-07 + 406 4.0500000000000E+00 2.4370161271016E-02 2.4370622287036E-02 4.0585251925850E-07 + 407 4.0600000000000E+00 2.4044156763456E-02 2.4044610466704E-02 3.8625209450330E-07 + 408 4.0700000000000E+00 2.3722575051418E-02 2.3723021554673E-02 3.6760160225644E-07 + 409 4.0800000000000E+00 2.3405357812768E-02 2.3405797227107E-02 3.4985483136583E-07 + 410 4.0900000000000E+00 2.3092447406253E-02 2.3092879841079E-02 3.3296782780780E-07 + 411 4.1000000000000E+00 2.2783786866526E-02 2.2784212429590E-02 3.1689878375996E-07 + 412 4.1100000000000E+00 2.2479319899096E-02 2.2479738696521E-02 3.0160793250386E-07 + 413 4.1200000000000E+00 2.2178990875226E-02 2.2179403011531E-02 2.8705744830267E-07 + 414 4.1300000000000E+00 2.1882744826783E-02 2.1883150404905E-02 2.7321135121187E-07 + 415 4.1400000000000E+00 2.1590527441022E-02 2.1590926562341E-02 2.6003541676262E-07 + 416 4.1500000000000E+00 2.1302285055342E-02 2.1302677819701E-02 2.4749708979052E-07 + 417 4.1600000000000E+00 2.1017964651987E-02 2.1018351157719E-02 2.3556540280888E-07 + 418 4.1700000000000E+00 2.0737513852713E-02 2.0737894196659E-02 2.2421089819072E-07 + 419 4.1800000000000E+00 2.0460880913422E-02 2.0461255190957E-02 2.1340555422789E-07 + 420 4.1900000000000E+00 2.0188014718767E-02 2.0188383023808E-02 2.0312271494487E-07 + 421 4.2000000000000E+00 1.9918864776712E-02 1.9919227201745E-02 1.9333702313174E-07 + 422 4.2100000000000E+00 1.9653381213079E-02 1.9653737849188E-02 1.8402435691869E-07 + 423 4.2200000000000E+00 1.9391514766069E-02 1.9391865702959E-02 1.7516176928909E-07 + 424 4.2300000000000E+00 1.9133216780774E-02 1.9133562106792E-02 1.6672743060822E-07 + 425 4.2400000000000E+00 1.8878439203664E-02 1.8878779005810E-02 1.5870057407781E-07 + 426 4.2500000000000E+00 1.8627134577058E-02 1.8627468941007E-02 1.5106144367063E-07 + 427 4.2600000000000E+00 1.8379256033584E-02 1.8379585043706E-02 1.4379124482562E-07 + 428 4.2700000000000E+00 1.8134757290631E-02 1.8135081030012E-02 1.3687209743214E-07 + 429 4.2800000000000E+00 1.7893592644801E-02 1.7893911195259E-02 1.3028699112900E-07 + 430 4.2900000000000E+00 1.7655716966346E-02 1.7656030408453E-02 1.2401974291508E-07 + 431 4.3000000000000E+00 1.7421085693613E-02 1.7421394106711E-02 1.1805495665163E-07 + 432 4.3100000000000E+00 1.7189654827483E-02 1.7189958289703E-02 1.1237798471560E-07 + 433 4.3200000000000E+00 1.6961380925816E-02 1.6961679514098E-02 1.0697489145780E-07 + 434 4.3300000000000E+00 1.6736221097902E-02 1.6736514888009E-02 1.0183241841034E-07 + 435 4.3400000000000E+00 1.6514132998911E-02 1.6514422065450E-02 9.6937951342357E-08 + 436 4.3500000000000E+00 1.6295074824361E-02 1.6295359240798E-02 9.2279488750742E-08 + 437 4.3600000000000E+00 1.6079005304590E-02 1.6079285143269E-02 8.7845612017753E-08 + 438 4.3700000000000E+00 1.5865883699241E-02 1.5866159031398E-02 8.3625457011854E-08 + 439 4.3800000000000E+00 1.5655669791763E-02 1.5655940687546E-02 7.9608687003378E-08 + 440 4.3900000000000E+00 1.5448323883923E-02 1.5448590412407E-02 7.5785467027218E-08 + 441 4.4000000000000E+00 1.5243806790339E-02 1.5244069019540E-02 7.2146439393492E-08 + 442 4.4100000000000E+00 1.5042079833028E-02 1.5042337829921E-02 6.8682700431664E-08 + 443 4.4200000000000E+00 1.4843104835972E-02 1.4843358666508E-02 6.5385778426718E-08 + 444 4.4300000000000E+00 1.4646844119713E-02 1.4647093848831E-02 6.2247612525937E-08 + 445 4.4400000000000E+00 1.4453260495959E-02 1.4453506187603E-02 5.9260532774727E-08 + 446 4.4500000000000E+00 1.4262317262220E-02 1.4262558979355E-02 5.6417241088931E-08 + 447 4.4600000000000E+00 1.4073978196470E-02 1.4074216001093E-02 5.3710793124164E-08 + 448 4.4700000000000E+00 1.3888207551825E-02 1.3888441504986E-02 5.1134581117242E-08 + 449 4.4800000000000E+00 1.3704970051262E-02 1.3705200213073E-02 4.8682317473380E-08 + 450 4.4900000000000E+00 1.3524230882353E-02 1.3524457312002E-02 4.6348019198285E-08 + 451 4.5000000000000E+00 1.3345955692032E-02 1.3346178447801E-02 4.4125993119257E-08 + 452 4.5100000000000E+00 1.3170110581395E-02 1.3170329720671E-02 4.2010821752583E-08 + 453 4.5200000000000E+00 1.2996662100525E-02 1.2996877679813E-02 3.9997349931294E-08 + 454 4.5300000000000E+00 1.2825577243351E-02 1.2825789318289E-02 3.8080672057941E-08 + 455 4.5400000000000E+00 1.2656823442537E-02 1.2657032067909E-02 3.6256119953256E-08 + 456 4.5500000000000E+00 1.2490368564408E-02 1.2490573794154E-02 3.4519251359877E-08 + 457 4.5600000000000E+00 1.2326180903902E-02 1.2326382791135E-02 3.2865838945726E-08 + 458 4.5700000000000E+00 1.2164229179565E-02 1.2164427776581E-02 3.1291859862154E-08 + 459 4.5800000000000E+00 1.2004482528570E-02 1.2004677886863E-02 2.9793485848712E-08 + 460 4.5900000000000E+00 1.1846910501785E-02 1.1847102672055E-02 2.8367073753424E-08 + 461 4.6000000000000E+00 1.1691483058861E-02 1.1691672091029E-02 2.7009156564168E-08 + 462 4.6100000000000E+00 1.1538170563369E-02 1.1538356506588E-02 2.5716434872933E-08 + 463 4.6200000000000E+00 1.1386943777966E-02 1.1387126680635E-02 2.4485768721184E-08 + 464 4.6300000000000E+00 1.1237773859606E-02 1.1237953769375E-02 2.3314169887507E-08 + 465 4.6400000000000E+00 1.1090632354774E-02 1.1090809318564E-02 2.2198794524292E-08 + 466 4.6500000000000E+00 1.0945491194779E-02 1.0945665258787E-02 2.1136936143917E-08 + 467 4.6600000000000E+00 1.0802322691066E-02 1.0802493900777E-02 2.0126018985197E-08 + 468 4.6700000000000E+00 1.0661099530575E-02 1.0661267930776E-02 1.9163591660408E-08 + 469 4.6800000000000E+00 1.0521794771143E-02 1.0521960405929E-02 1.8247321124523E-08 + 470 4.6900000000000E+00 1.0384381836935E-02 1.0384544749724E-02 1.7374986965060E-08 + 471 4.7000000000000E+00 1.0248834513925E-02 1.0248994747465E-02 1.6544475922868E-08 + 472 4.7100000000000E+00 1.0115126945408E-02 1.0115284541788E-02 1.5753776709684E-08 + 473 4.7200000000000E+00 9.9832336275551E-03 9.9833886282167E-03 1.5000975082421E-08 + 474 4.7300000000000E+00 9.8531294050138E-03 9.8532818507595E-03 1.4284249127287E-08 + 475 4.7400000000000E+00 9.7247894665385E-03 9.7249393975420E-03 1.3601864801107E-08 + 476 4.7500000000000E+00 9.5981893406686E-03 9.5983367964843E-03 1.2952171682416E-08 + 477 4.7600000000000E+00 9.4733048914450E-03 9.4734499110177E-03 1.2333598912782E-08 + 478 4.7700000000000E+00 9.3501123141665E-03 9.3502549358403E-03 1.1744651360148E-08 + 479 4.7800000000000E+00 9.2285881311871E-03 9.2287283927150E-03 1.1183905953384E-08 + 480 4.7900000000000E+00 9.1087091877545E-03 9.1088471263071E-03 1.0650008189175E-08 + 481 4.8000000000000E+00 8.9904526478881E-03 8.9905883000627E-03 1.0141668830040E-08 + 482 4.8100000000000E+00 8.8737959902985E-03 8.8739293921280E-03 9.6576607420696E-09 + 483 4.8200000000000E+00 8.7587170043479E-03 8.7588481913089E-03 9.1968158884170E-09 + 484 4.8300000000000E+00 8.6451937860494E-03 8.6453227930714E-03 8.7580224869678E-09 + 485 4.8400000000000E+00 8.5332047341093E-03 8.5333315955826E-03 8.3402222821827E-09 + 486 4.8500000000000E+00 8.4227285460084E-03 8.4228532957924E-03 7.9424079571709E-09 + 487 4.8600000000000E+00 8.3137442141235E-03 8.3138668855551E-03 7.5636206865945E-09 + 488 4.8700000000000E+00 8.2062310218907E-03 8.2063516477920E-03 7.2029477828437E-09 + 489 4.8800000000000E+00 8.1001685400079E-03 8.1002871526943E-03 6.8595204693905E-09 + 490 4.8900000000000E+00 7.9955366226778E-03 7.9956532539656E-03 6.5325117711170E-09 + 491 4.9000000000000E+00 7.8923154038909E-03 7.8924300851051E-03 6.2211344860346E-09 + 492 4.9100000000000E+00 7.7904852937490E-03 7.7905980557306E-03 5.9246392680726E-09 + 493 4.9200000000000E+00 7.6900269748276E-03 7.6901378479412E-03 5.6423128080337E-09 + 494 4.9300000000000E+00 7.5909213985785E-03 7.5910304127197E-03 5.3734760861991E-09 + 495 4.9400000000000E+00 7.4931497817727E-03 7.4932569663749E-03 5.1174827210075E-09 + 496 4.9500000000000E+00 7.3966936029807E-03 7.3967989870226E-03 4.8737174007053E-09 + 497 4.9600000000000E+00 7.3015345990940E-03 7.3016382111064E-03 4.6415943777578E-09 + 498 4.9700000000000E+00 7.2076547618846E-03 7.2077566299571E-03 4.4205560462899E-09 + 499 4.9800000000000E+00 7.1150363346029E-03 7.1151364863910E-03 4.2100715899752E-09 + 500 4.9900000000000E+00 7.0236618086157E-03 7.0237602713471E-03 4.0096356846050E-09 + 501 5.0000000000000E+00 6.9335139200808E-03 6.9336107205624E-03 3.8187672723682E-09 + 502 5.0100000000000E+00 6.8445756466609E-03 6.8446708112848E-03 3.6370083962886E-09 + 503 5.0200000000000E+00 6.7568302042755E-03 6.7569237590257E-03 3.4639230819851E-09 + 504 5.0300000000000E+00 6.6702610438898E-03 6.6703530143482E-03 3.2990962813462E-09 + 505 5.0400000000000E+00 6.5848518483417E-03 6.5849422596944E-03 3.1421328679150E-09 + 506 5.0500000000000E+00 6.5005865292058E-03 6.5006754062491E-03 2.9926566729146E-09 + 507 5.0600000000000E+00 6.4174492236945E-03 6.4175365908411E-03 2.8503095747153E-09 + 508 5.0700000000000E+00 6.3354242915959E-03 6.3355101728804E-03 2.7147506330886E-09 + 509 5.0800000000000E+00 6.2544963122477E-03 6.2545807313329E-03 2.5856552580510E-09 + 510 5.0900000000000E+00 6.1746500815486E-03 6.1747330617307E-03 2.4627144248262E-09 + 511 5.1000000000000E+00 6.0958706090039E-03 6.0959521732185E-03 2.3456339279195E-09 + 512 5.1100000000000E+00 6.0181431148083E-03 6.0182232856357E-03 2.2341336643295E-09 + 513 5.1200000000000E+00 5.9414530269637E-03 5.9415318266345E-03 2.1279469565471E-09 + 514 5.1300000000000E+00 5.8657859784314E-03 5.8658634288316E-03 2.0268199100107E-09 + 515 5.1400000000000E+00 5.7911278043203E-03 5.7912039269971E-03 1.9305107948163E-09 + 516 5.1500000000000E+00 5.7174645391092E-03 5.7175393552758E-03 1.8387894617352E-09 + 517 5.1600000000000E+00 5.6447824139033E-03 5.6448559444439E-03 1.7514367888587E-09 + 518 5.1700000000000E+00 5.5730678537248E-03 5.5731401192001E-03 1.6682441481565E-09 + 519 5.1800000000000E+00 5.5023074748374E-03 5.5023784954892E-03 1.5890129015959E-09 + 520 5.1900000000000E+00 5.4324880821039E-03 5.4325578778602E-03 1.5135539247193E-09 + 521 5.2000000000000E+00 5.3635966663775E-03 5.3636652568573E-03 1.4416871462704E-09 + 522 5.2100000000000E+00 5.2956204019255E-03 5.2956878064433E-03 1.3732411135135E-09 + 523 5.2200000000000E+00 5.2285466438854E-03 5.2286128814561E-03 1.3080525817365E-09 + 524 5.2300000000000E+00 5.1623629257539E-03 5.1624280150975E-03 1.2459661172082E-09 + 525 5.2400000000000E+00 5.0970569569074E-03 5.0971209164533E-03 1.1868337222327E-09 + 526 5.2500000000000E+00 5.0326166201542E-03 5.0326794680458E-03 1.1305144808689E-09 + 527 5.2600000000000E+00 4.9690299693182E-03 4.9690917234170E-03 1.0768742171456E-09 + 528 5.2700000000000E+00 4.9062852268533E-03 4.9063459047439E-03 1.0257851712887E-09 + 529 5.2800000000000E+00 4.8443707814895E-03 4.8444304004829E-03 9.7712569389667E-10 + 530 5.2900000000000E+00 4.7832751859079E-03 4.7833337630466E-03 9.3077995186646E-10 + 531 5.3000000000000E+00 4.7229871544475E-03 4.7230447065090E-03 8.8663764871702E-10 + 532 5.3100000000000E+00 4.6634955608404E-03 4.6635521043416E-03 8.4459376048630E-10 + 533 5.3200000000000E+00 4.6047894359780E-03 4.6048449871791E-03 8.0454828283977E-10 + 534 5.3300000000000E+00 4.5468579657048E-03 4.5469125406132E-03 7.6640598940972E-10 + 535 5.3400000000000E+00 4.4896904886428E-03 4.4897441030171E-03 7.3007620362263E-10 + 536 5.3500000000000E+00 4.4332764940432E-03 4.4333291633968E-03 6.9547258133608E-10 + 537 5.3600000000000E+00 4.3776056196671E-03 4.3776573592722E-03 6.6251290197057E-10 + 538 5.3700000000000E+00 4.3226676496943E-03 4.3227184745855E-03 6.3111887129222E-10 + 539 5.3800000000000E+00 4.2684525126594E-03 4.2685024376374E-03 6.0121593467332E-10 + 540 5.3900000000000E+00 4.2149502794157E-03 4.2149993190508E-03 5.7273309650870E-10 + 541 5.4000000000000E+00 4.1621511611262E-03 4.1621993297618E-03 5.4560274979932E-10 + 542 5.4100000000000E+00 4.1100455072810E-03 4.1100928190373E-03 5.1976051554434E-10 + 543 5.4200000000000E+00 4.0586238037420E-03 4.0586702725193E-03 4.9514508674843E-10 + 544 5.4300000000000E+00 4.0078766708134E-03 4.0079223102952E-03 4.7169808140747E-10 + 545 5.4400000000000E+00 3.9577948613377E-03 3.9578396849946E-03 4.4936390359209E-10 + 546 5.4500000000000E+00 3.9083692588186E-03 3.9084132799111E-03 4.2808960952056E-10 + 547 5.4600000000000E+00 3.8595908755678E-03 3.8596341071498E-03 4.0782478032772E-10 + 548 5.4700000000000E+00 3.8114508508783E-03 3.8114933058001E-03 3.8852140189581E-10 + 549 5.4800000000000E+00 3.7639404492211E-03 3.7639821401326E-03 3.7013374997475E-10 + 550 5.4900000000000E+00 3.7170510584677E-03 3.7170919978214E-03 3.5261828003564E-10 + 551 5.5000000000000E+00 3.6707741881358E-03 3.6708143881900E-03 3.3593352325109E-10 + 552 5.5100000000000E+00 3.6251014676595E-03 3.6251409404810E-03 3.2003998802131E-10 + 553 5.5200000000000E+00 3.5800246446831E-03 3.5800634021505E-03 3.0490006457342E-10 + 554 5.5300000000000E+00 3.5355355833778E-03 3.5355736371842E-03 2.9047793502766E-10 + 555 5.5400000000000E+00 3.4916262627824E-03 3.4916636244382E-03 2.7673948870456E-10 + 556 5.5500000000000E+00 3.4482887751661E-03 3.4483254560017E-03 2.6365223975717E-10 + 557 5.5600000000000E+00 3.4055153244135E-03 3.4055513355824E-03 2.5118524951819E-10 + 558 5.5700000000000E+00 3.3632982244332E-03 3.3633335769146E-03 2.3930905310721E-10 + 559 5.5800000000000E+00 3.3216298975873E-03 3.3216646021886E-03 2.2799558890822E-10 + 560 5.5900000000000E+00 3.2805028731426E-03 3.2805369405022E-03 2.1721813124013E-10 + 561 5.6000000000000E+00 3.2399097857441E-03 3.2399432263338E-03 2.0695122674642E-10 + 562 5.6100000000000E+00 3.1998433739090E-03 3.1998761980368E-03 1.9717063407801E-10 + 563 5.6200000000000E+00 3.1602964785415E-03 3.1603286963542E-03 1.8785326548442E-10 + 564 5.6300000000000E+00 3.1212620414692E-03 3.1212936629545E-03 1.7897713174891E-10 + 565 5.6400000000000E+00 3.0827331039990E-03 3.0827641389881E-03 1.7052129041056E-10 + 566 5.6500000000000E+00 3.0447028054936E-03 3.0447332636637E-03 1.6246579526681E-10 + 567 5.6600000000000E+00 3.0071643819674E-03 3.0071942728442E-03 1.5479164883686E-10 + 568 5.6700000000000E+00 2.9701111647034E-03 2.9701404976629E-03 1.4748075740872E-10 + 569 5.6800000000000E+00 2.9335365788875E-03 2.9335653631589E-03 1.4051588791498E-10 + 570 5.6900000000000E+00 2.8974341422637E-03 2.8974623869312E-03 1.3388062664581E-10 + 571 5.7000000000000E+00 2.8617974638073E-03 2.8618251778127E-03 1.2755934022296E-10 + 572 5.7100000000000E+00 2.8266202424172E-03 2.8266474345618E-03 1.2153713881407E-10 + 573 5.7200000000000E+00 2.7918962656263E-03 2.7919229445732E-03 1.1579984023548E-10 + 574 5.7300000000000E+00 2.7576194083303E-03 2.7576455826064E-03 1.1033393625068E-10 + 575 5.7400000000000E+00 2.7237836315344E-03 2.7238093095326E-03 1.0512656078912E-10 + 576 5.7500000000000E+00 2.6903829811177E-03 2.6904081710991E-03 1.0016545914080E-10 + 577 5.7600000000000E+00 2.6574115866154E-03 2.6574362967109E-03 9.5438958740964E-11 + 578 5.7700000000000E+00 2.6248636600173E-03 2.6248878982301E-03 9.0935941532172E-11 + 579 5.7800000000000E+00 2.5927334945851E-03 2.5927572687923E-03 8.6645817745647E-11 + 580 5.7900000000000E+00 2.5610154636845E-03 2.5610387816391E-03 8.2558500465857E-11 + 581 5.8000000000000E+00 2.5297040196351E-03 2.5297268889683E-03 7.8664381683060E-11 + 582 5.8100000000000E+00 2.4987936925770E-03 2.4988161207993E-03 7.4954309800923E-11 + 583 5.8200000000000E+00 2.4682790893520E-03 2.4683010838557E-03 7.1419567665503E-11 + 584 5.8300000000000E+00 2.4381548924024E-03 2.4381764604634E-03 6.8051851865615E-11 + 585 5.8400000000000E+00 2.4084158586847E-03 2.4084370074637E-03 6.4843253132151E-11 + 586 5.8500000000000E+00 2.3790568185987E-03 2.3790775551438E-03 6.1786237683452E-11 + 587 5.8600000000000E+00 2.3500726749326E-03 2.3500930061804E-03 5.8873629174466E-11 + 588 5.8700000000000E+00 2.3214584018222E-03 2.3214783345997E-03 5.6098591682435E-11 + 589 5.8800000000000E+00 2.2932090437262E-03 2.2932285847525E-03 5.3454613760515E-11 + 590 5.8900000000000E+00 2.2653197144149E-03 2.2653388703030E-03 5.0935492801091E-11 + 591 5.9000000000000E+00 2.2377855959746E-03 2.2378043732327E-03 4.8535320344618E-11 + 592 5.9100000000000E+00 2.2106019378254E-03 2.2106203428590E-03 4.6248468155153E-11 + 593 5.9200000000000E+00 2.1837640557537E-03 2.1837820948666E-03 4.4069574981227E-11 + 594 5.9300000000000E+00 2.1572673309583E-03 2.1572850103546E-03 4.1993533718173E-11 + 595 5.9400000000000E+00 2.1311072091099E-03 2.1311245348954E-03 4.0015479323932E-11 + 596 5.9500000000000E+00 2.1052791994252E-03 2.1052961776089E-03 3.8130777489284E-11 + 597 5.9600000000000E+00 2.0797788737534E-03 2.0797955102490E-03 3.6335013540777E-11 + 598 5.9700000000000E+00 2.0546018656759E-03 2.0546181663032E-03 3.4623981991853E-11 + 599 5.9800000000000E+00 2.0297438696194E-03 2.0297598401058E-03 3.2993676630505E-11 + 600 5.9900000000000E+00 2.0052006399817E-03 2.0052162859638E-03 3.1440281154550E-11 + +# +#ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) +#scalar-relativistic version 4.0.1 06/04/2019 +# +#While it is not required under the terms of the GNU GPL, it is +#suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) +#in any publication utilizing these pseudopotentials. +# +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Al 13.00 3 2 4 psp8 +# +# n l f + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 1.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 2 +# +# l, rc, ep, ncon, nbas, qcut + 0 1.92000 -0.28491 4 8 5.00000 + 1 1.94000 -0.09967 4 8 6.50000 + 2 1.94000 0.05000 4 8 7.20000 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.82255 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 2.80000 + 1 2 2.80000 + 2 2 1.50000 +# +# MODEL CORE CHARGE +# icmod, fcfact, rcfact + 3 5.00000 1.30000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -12.00 12.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.0000 0.0100 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + +# *********************************************************************************************** # +# Copyright (c) 2022 Material Physics & Mechanics Group, Georgia Tech # +# Distributed under GNU General Public License 3 (GPL) (https://www.gnu.org/licenses/) # +# Mostafa Faghih Shojaei, John E. Pask, Andrew J. Medford, and Phanish Suryanarayana. # +# "Soft and transferable pseudopotentials from multi-objective optimization." # +# Computer Physics Communications 283 (2023): 108594. (https://doi.org/10.1016/j.cpc.2022.108594) # +# Acknowledgment: U.S. Department of Energy (DOE), Office of Science (SC): DE-SC0019410 # +# *********************************************************************************************** # +# Ecut (1e-3 Ha/atom accuracy): 9 Ha # +# Ecut (1e-4 Ha/atom accuracy): 14 Ha # +# Mesh size (1e-3 Ha/atom accuracy, 12th order FD): 0.51 Bohr # +# Mesh size (1e-4 Ha/atom accuracy, 12th order FD): 0.41 Bohr # +# These are estimates. Actual spacing should always be determined by refining the mesh # +# (or equivalently increasing Ecut) until desired error is achieved. # +# *********************************************************************************************** # + + diff --git a/tests/outputs/Al_socket_volchange.sparc/single-points/sp_image09/SPARC.inpt b/tests/outputs/Al_socket_volchange.sparc/single-points/sp_image09/SPARC.inpt new file mode 100644 index 00000000..e7f44a89 --- /dev/null +++ b/tests/outputs/Al_socket_volchange.sparc/single-points/sp_image09/SPARC.inpt @@ -0,0 +1,20 @@ +# Input File Generated By SPARC ASE Calculator + +LATVEC: +7.34725517725398 0.00000000000000 0.00000000000000 +0.00000000000000 7.34725517725398 0.00000000000000 +0.00000000000000 0.00000000000000 7.34725517725398 +LATVEC_SCALE: 1.00000000000000 1.00000000000000 1.00000000000000 +BC: P P P +EXCHANGE_CORRELATION: GGA_PBE +FD_GRID: 14 14 14 +KPOINT_GRID: 1 1 1 +PRECOND_KERKER_THRESH: 0.00000000000000 +ELEC_TEMP_TYPE: Fermi-Dirac +ELEC_TEMP: 300.00000000000000 +MIXING_PARAMETER: 1.00000000000000 +TOL_SCF: 0.00100000000000 +RELAX_FLAG: 0 +CALC_STRESS: 1 +PRINT_ATOMS: 1 +PRINT_FORCES: 1 diff --git a/tests/outputs/Al_socket_volchange.sparc/single-points/sp_image09/SPARC.ion b/tests/outputs/Al_socket_volchange.sparc/single-points/sp_image09/SPARC.ion new file mode 100644 index 00000000..35318944 --- /dev/null +++ b/tests/outputs/Al_socket_volchange.sparc/single-points/sp_image09/SPARC.ion @@ -0,0 +1,15 @@ +# Ion File Generated by SPARC ASE Calculator +# +# ASE-SORT: +# 0 1 2 3 +# END ASE-SORT + +ATOM_TYPE: Al +N_TYPE_ATOM: 4 +PSEUDO_POT: 13_Al_3_1.9_1.9_pbe_n_v1.0.psp8 +COORD: +0.00020110702095 -0.05252726325535 -0.20246972650244 +-0.00233710867155 3.60498763241032 3.58634303835891 +3.39836291309574 -0.08905090630618 3.62996483241790 +3.55608103722695 3.78898694742978 0.31568113284656 + diff --git a/tests/outputs/Al_socket_volchange.sparc/single-points/sp_image09/SPARC.out b/tests/outputs/Al_socket_volchange.sparc/single-points/sp_image09/SPARC.out new file mode 100644 index 00000000..5d40aba5 --- /dev/null +++ b/tests/outputs/Al_socket_volchange.sparc/single-points/sp_image09/SPARC.out @@ -0,0 +1,135 @@ +*************************************************************************** +* SPARC (version Oct 31, 2023) * +* Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * +* Distributed under GNU General Public License 3 (GPL) * +* Start time: Thu Jan 18 08:03:33 2024 * +*************************************************************************** + Input parameters +*************************************************************************** +LATVEC_SCALE: 1 1 1 +LATVEC: +7.347255177253980 0.000000000000000 0.000000000000000 +0.000000000000000 7.347255177253980 0.000000000000000 +0.000000000000000 0.000000000000000 7.347255177253980 +FD_GRID: 14 14 14 +FD_ORDER: 12 +BC: P P P +KPOINT_GRID: 1 1 1 +KPOINT_SHIFT: 0 0 0 +SPIN_TYP: 0 +ELEC_TEMP_TYPE: Fermi-Dirac +SMEARING: 0.000950043469 +EXCHANGE_CORRELATION: GGA_PBE +NSTATES: 12 +CHEB_DEGREE: 17 +CHEFSI_BOUND_FLAG: 0 +CALC_STRESS: 1 +MAXIT_SCF: 100 +MINIT_SCF: 2 +MAXIT_POISSON: 3000 +TOL_SCF: 1.00E-03 +POISSON_SOLVER: AAR +TOL_POISSON: 1.00E-05 +TOL_LANCZOS: 1.00E-02 +TOL_PSEUDOCHARGE: 1.00E-06 +MIXING_VARIABLE: density +MIXING_PRECOND: kerker +TOL_PRECOND: 2.75E-04 +PRECOND_KERKER_KTF: 1 +PRECOND_KERKER_THRESH: 0 +MIXING_PARAMETER: 1 +MIXING_HISTORY: 7 +PULAY_FREQUENCY: 1 +PULAY_RESTART: 0 +REFERENCE_CUTOFF: 0.5 +RHO_TRIGGER: 4 +NUM_CHEFSI: 1 +FIX_RAND: 0 +VERBOSITY: 1 +PRINT_FORCES: 1 +PRINT_ATOMS: 1 +PRINT_EIGEN: 0 +PRINT_DENSITY: 0 +PRINT_ENERGY_DENSITY: 0 +OUTPUT_FILE: SPARC +*************************************************************************** + Cell +*************************************************************************** +Lattice vectors (Bohr): +7.347255177253980 0.000000000000000 0.000000000000000 +0.000000000000000 7.347255177253980 0.000000000000000 +0.000000000000000 0.000000000000000 7.347255177253980 +Volume: 3.9662069454E+02 (Bohr^3) +Density: 2.7211427816E-01 (amu/Bohr^3), 3.0492780596E+00 (g/cc) +*************************************************************************** + Parallelization +*************************************************************************** +NP_SPIN_PARAL: 1 +NP_KPOINT_PARAL: 1 +NP_BAND_PARAL: 2 +NP_DOMAIN_PARAL: 1 1 1 +NP_DOMAIN_PHI_PARAL: 1 1 2 +EIG_SERIAL_MAXNS: 1500 +*************************************************************************** + Initialization +*************************************************************************** +Number of processors : 2 +Mesh spacing : 0.524804 (Bohr) +Number of symmetry adapted k-points: 1 +Output printed to : SPARC.out +Total number of atom types : 1 +Total number of atoms : 4 +Total number of electrons : 12 +Atom type 1 (valence electrons) : Al 3 +Pseudopotential : 13_Al_3_1.9_1.9_pbe_n_v1.0.psp8 +Atomic mass : 26.9815385 +Pseudocharge radii of atom type 1 : 7.35 7.35 7.35 (x, y, z dir) +Number of atoms of type 1 : 4 +Estimated total memory usage : 2.44 MB +Estimated memory per processor : 1.22 MB +=================================================================== + Self Consistent Field (SCF#1) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.2549788997E+00 1.671E-01 0.015 +2 -2.2555393985E+00 1.761E-01 0.005 +3 -2.2533827278E+00 9.346E-02 0.005 +4 -2.2534423963E+00 1.084E-01 0.005 +5 -2.2530786100E+00 2.802E-02 0.005 +6 -2.2530705085E+00 2.158E-02 0.005 +7 -2.2530618674E+00 7.886E-03 0.005 +8 -2.2530631764E+00 1.045E-02 0.005 +9 -2.2530593867E+00 5.430E-03 0.005 +10 -2.2530594944E+00 5.094E-04 0.005 +Total number of SCF: 10 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.2530594944E+00 (Ha/atom) +Total free energy : -9.0122379777E+00 (Ha) +Band structure energy : 8.3468236370E-01 (Ha) +Exchange correlation energy : -4.4955160716E+00 (Ha) +Self and correction energy : -1.2498520202E+01 (Ha) +-Entropy*kb*T : -3.3494966467E-03 (Ha) +Fermi level : 1.6237966922E-01 (Ha) +RMS force : 1.6421235712E-02 (Ha/Bohr) +Maximum force : 2.1937273594E-02 (Ha/Bohr) +Time for force calculation : 0.019 (sec) +Pressure : 2.5212702590E+01 (GPa) +Maximum stress : 4.6322393542E+01 (GPa) +Time for stress calculation : 0.035 (sec) +*************************************************************************** + Timing info +*************************************************************************** +Total walltime : 0.196 sec +___________________________________________________________________________ + +*************************************************************************** +* Material Physics & Mechanics Group, Georgia Tech * +* PI: Phanish Suryanarayana * +* List of contributors: See the documentation * +* Citation: See README.md or the documentation for details * +* Acknowledgements: U.S. DOE SC (DE-SC0019410), U.S. DOE NNSA (ASC) * +* {Preliminary developments: U.S. NSF (1333500,1663244,1553212)} * +*************************************************************************** + diff --git a/tests/outputs/Al_socket_volchange.sparc/single-points/sp_image09/SPARC.static b/tests/outputs/Al_socket_volchange.sparc/single-points/sp_image09/SPARC.static new file mode 100644 index 00000000..332e1096 --- /dev/null +++ b/tests/outputs/Al_socket_volchange.sparc/single-points/sp_image09/SPARC.static @@ -0,0 +1,18 @@ +*************************************************************************** + Atom positions +*************************************************************************** +Fractional coordinates of Al: + 0.0000273717 0.9928507637 0.9724428073 + 0.9996819072 0.4906577416 0.4881201145 + 0.4625350326 0.9878797042 0.4940572697 + 0.4840012973 0.5157010143 0.0429658594 +Total free energy (Ha): -9.012237977721181E+00 +Atomic forces (Ha/Bohr): + -1.0381291894E-02 4.3429562926E-03 5.0100029696E-03 + -1.1850630022E-02 4.5099581043E-04 6.7121333898E-03 + 1.5313668564E-02 7.5517479856E-03 5.0398871647E-03 + 6.9182533525E-03 -1.2345700089E-02 -1.6762023524E-02 +Stress (GPa): + -1.4265348869E+01 2.2353336466E-01 1.1804155850E+00 + 2.2353336466E-01 -1.5050365360E+01 -9.7665280730E-01 + 1.1804155850E+00 -9.7665280730E-01 -4.6322393542E+01 diff --git a/tests/outputs/Al_socket_volchange.sparc/single-points/sp_image09/sparc.log b/tests/outputs/Al_socket_volchange.sparc/single-points/sp_image09/sparc.log new file mode 100644 index 00000000..f15a0ce8 --- /dev/null +++ b/tests/outputs/Al_socket_volchange.sparc/single-points/sp_image09/sparc.log @@ -0,0 +1,1341 @@ + +******************************************************************************** +SPARC program started by SPARC-X-API at 2024-01-18T08:03:33.270850 +command: mpirun -n 2 --oversubscribe ../../../../lib/sparc -name SPARC + + +Creating SPARC_INPUT_MPI datatype took 0.008 ms +Initializing ... +Checking input arguments parsed by command line. + +Checking inputs parsed by commandline took 0.425 ms + +Set default values took 0.002 ms +Reading input file SPARC.inpt + +Reading input file took 3.688 ms +Reading ion file SPARC.ion +Number of atom types : 1. +Total number of atoms: 4. + +Time for finding element is 0.000 ms +Element type for atom_type Al is Al +Default atomic mass for Al is 26.981538 +pseudo_dir # 1 = 13_Al_3_1.9_1.9_pbe_n_v1.0.psp8 + +Reading ion file took 3.514 ms +Reading pseudopotential (PSP) file. +Reading pseudopotential: 13_Al_3_1.9_1.9_pbe_n_v1.0.psp8 +Input element type: Al +pspcod = 8, pspxc = 11 + +fchrg = 5.00000000 > 0.0 (icmod != 0) +This pseudopotential contains non-linear core correction. + +fchrg = 5.000000, READING MODEL CORE CHARGE! + +l = 0, r_core read 1.92652, change to rmax where |UdV| < 1E-8, 1.94000. +l = 1, r_core read 1.94971, change to rmax where |UdV| < 1E-8, 1.96000. +l = 2, r_core read 1.94971, change to rmax where |UdV| < 1E-8, 1.96000. + +Reading pseudopotential file took 4.724 ms + +Freeing SPARC_INPUT_MPI datatype took 0.001 ms +Broadcasting Atom info. using MPI_Pack & MPI_Unpack in SPARC took 0.035 ms +XC GGA_PBE decomposition: +ixc: 2 3 0 0, with option 1 1 +isgradient 1, usefock: 0 +spin_typ: 0, SOC_flag: 0, Nspin: 1, Nspinor: 1, Nspinor_eig 1, occfac 2.00 +Nspdentd: 1, Nspdend: 1, Nspden: 1, Nmag: 0 + +Checking existence of (0) out file(s) took 0.975 ms + + +CELL_TYP: 0 + + +Range: + 7.347255 7.347255 7.347255 + +COORD AFTER MAPPING: + 0.000201 7.294728 7.144785 + 7.344918 3.604988 3.586343 + 3.398363 7.258204 3.629965 + 3.556081 3.788987 0.315681 + +Max eigenvalue of -0.5*Lap is 38.5209501213855, time taken: 0.026 ms +h_eff = 0.52, npl = 17 +[k1_red,k2_red,k3_red] = 0.0000 0.0000 0.0000 +After symmetry reduction, Nkpts_sym = 1 +k1[ 0]: 0.0000, k2[ 0]: 0.0000, k3[ 0]: 0.0000, kptwt[ 0]: 1.000 + +rank = 0, Copying data from SPARC_Input into SPARC & set up subcomm took 1.805 ms +Set up communicators. + +--set up spincomm took 0.033 ms + +--set up kptcomm took 0.006 ms + + kpt_topo #0, kptcomm topology dims = {1, 1, 2}, nodes/proc = {14.00,14.00,7.00} + +--set up bandcomm took 0.005 ms +rank = 0, dmcomm dims = {1, 1, 1} +gridsizes = [14, 14, 14], Nstates = 12, dmcomm dims = [1, 1, 1] + +--set up dmcomm took 0.004 ms + +--set up blacscomm took 0.006 ms +rank = 0, size_blacscomm = 2, ScaLAPACK topology Dims = (2, 1) +nproc = 2, size_blacscomm = 2 = dims[0] * dims[1] = (2, 1) +rank = 0, my blacs rank = 0, BLCYC size (2744, 6), actual size (2744, 6) +rank = 0, mb = nb = 12, mbQ = nbQ = 64 +rank = 0, nr_Hp = 12, nc_Hp = 12 +======================================================================== +Poisson domain decomposition:np total = 2, {Nx, Ny, Nz} = {14, 14, 14} +nproc used = 2 = {1, 1, 2}, nodes/proc = {14.00, 14.00, 7.00} + + +--set up dmcomm_phi took 0.016 ms +======Set_D2D_Target: find receivers in each process (c_ndgrid) in send_comm took 0.000 ms +======Set_D2D_Target: Gather and Scatter receivers in send_comm took 0.003 ms + +----------------------------------------------- +Parallelization summary +Total number of processors: 2 +----------------------------------------------- +== Psi domain == +Total number of processors used for Psi domain: 2 +npspin : 1 +# of spin per spincomm : 1 +npkpt : 1 +# of k-points per kptcomm : 1 +npband : 2 +# of bands per bandcomm : 6 +npdomain: 1 +Embeded Cartesian topology dims: (1,1,1) +# of FD-grid points per processor: 2744 = (14,14,14) +----------------------------------------------- +== Phi domain == +Total number of processors used for Phi domain: 2 +Embeded Cartesian topology dims: (1,1,2) +# of FD-grid points per processor: 1372 = (14,14,7) +----------------------------------------------- + +Calculate_SplineDerivRadFun took 0.085 ms +Rbmax_x = 15.248039, Rbmax_y = 15.248039, Rbmax_z = 15.248039 +rlen_ex = 74088, nxp = 42, nyp = 42, nzp = 42 +time spent on qsort: 0.193 ms. +time spent on vectorized spline interp: 0.324 ms. +Z = 3,rb_x = 8.604020,rb_y = 8.604020,rb_z = 8.604020,error = 1.343E-09,Bint = -3.0000000013428 +Z = 3,rb_x = 5.282010,rb_y = 5.282010,rb_z = 5.282010,error = 7.701E-06,Bint = -3.0000077006144 +Z = 3,rb_x = 6.943015,rb_y = 6.943015,rb_z = 6.943015,error = 5.723E-07,Bint = -2.9999994276581 +Z = 3,rb_x = 6.112512,rb_y = 6.112512,rb_z = 6.112512,error = 1.417E-05,Bint = -2.9999858315996 +Z = 3,rb_x = 6.527764,rb_y = 6.527764,rb_z = 6.527764,error = 3.094E-06,Bint = -3.0000030935314 +dx = 0.524804, dy = 0.524804, dz = 0.524804, Ncube_x = 14, Ncube_y = 14, Ncube_z = 14 +ityp = 0, converged in 5 iters, err_cur = 5.72E-07, TOL = 1.00E-06, rb = {6.943015, 6.943015, 6.943015}, after proj to grid rb = {7.347255, 7.347255, 7.347255} +time for finding rb using bisection: 0.333 ms. + +Calculating rb for all atom types took 1.373 ms +---------------------- +Estimated memory usage +Total: 2.44 MB +orbitals : 1.63 MB +global sized vectors : 600.25 kB +subspace matrices : 3.38 kB +others : 227.58 kB +---------------------------------------------- +Estimated memory usage per processor: 1.22 MB +SocketSCFCOUNT is 0 +Start ground-state calculation. + +Computing nearest neighbor distance (4.801 Bohr) takes 0.001 ms + +WARNING: REFERENCE_CUFOFF (0.500000 Bohr) < MESH_SPACING (dx 0.524804 Bohr, dy 0.524804 Bohr, dz 0.524804 Bohr) in SCF#1 +Calculating electron density ... +Finding atoms that influence the local process domain ... + +Finding influencing atoms took 0.004 ms +Calculating pseudocharge density ... +the global sum of int_b = -12.0000002214795, sum_int_rho = 11.6722096030589 +PosCharge = 12.000000221480, NegCharge = -11.672209603059, scal_fac = 1.028082996242 +After scaling, int_rho = 12.0000002214795, PosCharge + NegCharge - NetCharge = 1.243e-14 +--Calculate Vref took 0.543 ms +--Calculate rho_guess took 2.708 ms + + integral of b = -12.0000002214795, + int{b} + Nelectron + NetCharge = -2.215e-07, + Esc = -12.4985202023712, + MPI_Allreduce took 0.010 ms + +Calculating b & b_ref took 6.463 ms +Finding atoms that has nonlocal influence on the local process domain ... +rank = 0, time for nonlocal influencing atoms: 0.016 ms + +Finding nonlocal influencing atoms in psi-domain took 0.024 ms +Calculate nonlocal projectors ... +rank = 0, Time for spherical harmonics: 0.019 ms + +Calculating nonlocal projectors in psi-domain took 0.059 ms +Finding atoms that has nonlocal influence on the local process domain ... +rank = 0, time for nonlocal influencing atoms: 0.007 ms + +Finding nonlocal influencing atoms in kptcomm_topo took 0.009 ms +Calculate nonlocal projectors ... +rank = 0, Time for spherical harmonics: 0.010 ms + +Calculating nonlocal projectors in kptcomm_topo took 0.060 ms +Initializing Kohn-Sham orbitals ... +Finished setting random orbitals. Time taken: 0.167 ms +Initializing electron density ... +Start SCF calculation ... +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000022147954, int_rho = 12.00000022147952, int_b + int_rho = -1.243e-14, checking this took 0.004 ms +2-norm of RHS = 34.1316132732004, which took 0.002 ms + +iter_count = 54, r_2norm = 2.927e-04, tol*||rhs|| = 3.413e-04 + +Anderson update took 0.596 ms, out of which F'*F took 0.135 ms; b-Ax took 0.896 ms, out of which Lap took 0.875 ms +Solving Poisson took 1.802 ms +rank = 0, XC calculation took 0.209 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.009 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 2744) to all bandcomms took 0.008 ms +rank = 0, Veff calculation and Bcast (non-blocking) took 0.040 ms +------------- +SCF iter 1 +------------- + +Time for setting up initial guess for Lanczos: 0.015 ms + +Start Lanczos algorithm ... +Wait for veff to be bcasted took 0.000 ms +rank = 0, One H*x took 0.036 ms + Lanczos iter 20, eigmin = -0.218069668, eigmax = 38.165812325, err_eigmin = 3.404e-05, err_eigmax = 5.547e-03, taking 0.892 ms. +rank = 0, Lanczos took 0.903 ms, eigmin = -0.218069667626, eigmax = 38.547470448102 + + Chebfilt 1, in Chebyshev filtering, lambda_cutoff = 19.114700, lowerbound = -0.318070, upperbound = 38.547470 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 2.315 ms +rank = 0, Distribute orbital to block cyclic format took 0.107 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.144 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.264 ms +rank = 0, finding HY took 0.182 ms +rank = 0, distributing HY into block cyclic form took 0.060 ms +rank = 0, finding Y'*HY took 0.022 ms +Rank 0, Project_Hamiltonian used 0.578 ms +Total time for projection: 0.579 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.258 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.098 ms +rank = 0, Solve_Generalized_EigenProblem used 0.375 ms + first calculated eigval = 0.406254350390088 + last calculated eigval = 1.651376686624050 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = 0.40625435039009 +lambda[ 2] = 0.60255851216128 +lambda[ 3] = 0.73815097231305 +lambda[ 4] = 0.77426840625492 +lambda[ 5] = 0.84758035804056 +lambda[ 6] = 0.97558718440051 +lambda[ 7] = 1.04136125411380 +lambda[ 8] = 1.19128792409875 +lambda[ 9] = 1.32979838117659 +lambda[ 10] = 1.43870640615319 +lambda[ 11] = 1.49641762837615 +lambda[ 12] = 1.65137668662405 +==subpsace eigenproblem: bcast eigvals took 0.001 ms +Total time for solving subspace eigenvalue problem: 0.377 ms +rank = 0, subspace rotation using ScaLAPACK took 0.019 ms +rank = 0, Distributing orbital back into band + domain format took 0.029 ms +rank = 0, Subspace_Rotation used 0.056 ms + +Total time for subspace rotation: 0.057 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.044 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 1.026145279281 calculate fermi energy took 0.052 ms + + Chebfilt 2, in Chebyshev filtering, lambda_cutoff = 1.751377, lowerbound = -0.318070, upperbound = 38.547470 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 2.370 ms +rank = 0, Distribute orbital to block cyclic format took 0.032 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.023 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.063 ms +rank = 0, finding HY took 0.139 ms +rank = 0, distributing HY into block cyclic form took 0.022 ms +rank = 0, finding Y'*HY took 0.042 ms +Rank 0, Project_Hamiltonian used 0.286 ms +Total time for projection: 0.287 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.020 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.043 ms +rank = 0, Solve_Generalized_EigenProblem used 0.076 ms + first calculated eigval = -0.193230260792610 + last calculated eigval = 0.606002503611019 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.19323026079261 +lambda[ 2] = 0.11420668825353 +lambda[ 3] = 0.14275832028851 +lambda[ 4] = 0.17853838259399 +lambda[ 5] = 0.20042667863325 +lambda[ 6] = 0.21623667426644 +lambda[ 7] = 0.30189142057573 +lambda[ 8] = 0.45084099375069 +lambda[ 9] = 0.48817215033007 +lambda[ 10] = 0.51460808158130 +lambda[ 11] = 0.54155960822128 +lambda[ 12] = 0.60600250361102 +==subpsace eigenproblem: bcast eigvals took 0.001 ms +Total time for solving subspace eigenvalue problem: 0.078 ms +rank = 0, subspace rotation using ScaLAPACK took 0.018 ms +rank = 0, Distributing orbital back into band + domain format took 0.054 ms +rank = 0, Subspace_Rotation used 0.077 ms + +Total time for subspace rotation: 0.078 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.286675445738 calculate fermi energy took 0.011 ms + + Chebfilt 3, in Chebyshev filtering, lambda_cutoff = 0.706003, lowerbound = -0.318070, upperbound = 38.547470 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 2.314 ms +rank = 0, Distribute orbital to block cyclic format took 0.033 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.020 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.065 ms +rank = 0, finding HY took 0.140 ms +rank = 0, distributing HY into block cyclic form took 0.021 ms +rank = 0, finding Y'*HY took 0.019 ms +Rank 0, Project_Hamiltonian used 0.263 ms +Total time for projection: 0.264 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.022 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.057 ms +rank = 0, Solve_Generalized_EigenProblem used 0.091 ms + first calculated eigval = -0.218028223178376 + last calculated eigval = 0.498593880581389 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.21802822317838 +lambda[ 2] = 0.10264248565736 +lambda[ 3] = 0.10490630183756 +lambda[ 4] = 0.10810284457867 +lambda[ 5] = 0.16139814675342 +lambda[ 6] = 0.16358298440287 +lambda[ 7] = 0.16580781776391 +lambda[ 8] = 0.41512886832930 +lambda[ 9] = 0.42363595372214 +lambda[ 10] = 0.44419467608125 +lambda[ 11] = 0.45851384399201 +lambda[ 12] = 0.49859388058139 +==subpsace eigenproblem: bcast eigvals took 0.001 ms +Total time for solving subspace eigenvalue problem: 0.093 ms +rank = 0, subspace rotation using ScaLAPACK took 0.018 ms +rank = 0, Distributing orbital back into band + domain format took 0.025 ms +rank = 0, Subspace_Rotation used 0.056 ms + +Total time for subspace rotation: 0.057 ms +collect_all_lambda took: 0.000 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.164768961370 calculate fermi energy took 0.005 ms + + Chebfilt 4, in Chebyshev filtering, lambda_cutoff = 0.598594, lowerbound = -0.318070, upperbound = 38.547470 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 2.202 ms +rank = 0, Distribute orbital to block cyclic format took 0.022 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.019 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.049 ms +rank = 0, finding HY took 0.121 ms +rank = 0, distributing HY into block cyclic form took 0.020 ms +rank = 0, finding Y'*HY took 0.019 ms +Rank 0, Project_Hamiltonian used 0.222 ms +Total time for projection: 0.223 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.017 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.081 ms +rank = 0, Solve_Generalized_EigenProblem used 0.109 ms + first calculated eigval = -0.218148931924681 + last calculated eigval = 0.463337259767880 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.21814893192468 +lambda[ 2] = 0.10116659679379 +lambda[ 3] = 0.10426482931134 +lambda[ 4] = 0.10539831768722 +lambda[ 5] = 0.15889846160224 +lambda[ 6] = 0.16223847388082 +lambda[ 7] = 0.16397922387554 +lambda[ 8] = 0.41080212953140 +lambda[ 9] = 0.41822910648126 +lambda[ 10] = 0.42401113466880 +lambda[ 11] = 0.45188168085301 +lambda[ 12] = 0.46333725976788 +==subpsace eigenproblem: bcast eigvals took 0.001 ms +Total time for solving subspace eigenvalue problem: 0.111 ms +rank = 0, subspace rotation using ScaLAPACK took 0.018 ms +rank = 0, Distributing orbital back into band + domain format took 0.033 ms +rank = 0, Subspace_Rotation used 0.078 ms + +Total time for subspace rotation: 0.079 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.163135458688 calculate fermi energy took 0.005 ms +rank = 0, --- Calculate rho: sum over local bands took 0.004 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.009 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.002 ms +rank = 0, Calculating density and magnetization took 12.626 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.005 ms +rank = 0, Transfering density and magnetization took 0.006 ms +Etot = -9.019915598756 +Eband = 0.828726740880 +E1 = 2.647591957549 +E2 = -0.013041107228 +E3 = -4.524027996529 +Exc = -4.532391022156 +Esc = -12.498520202371 +Entropy = -0.002392176416 +dE = 0.000e+00, dEband = 2.072e-01 +rank = 0, Calculating/Estimating energy took 0.068 ms, Etot = -9.019915599, dEtot = 2.255e+00, dEband = 2.072e-01 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.8717393123485, which took 0.002 ms + +iter_count = 30, r_2norm = 1.506e-04, tol*||rhs|| = 2.401e-04 + +Anderson update took 0.196 ms, out of which F'*F took 0.075 ms; b-Ax took 0.739 ms, out of which Lap took 0.727 ms +rank = 0, Mixing (+ precond) took 1.128 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000022147954, int_rho = 12.00000022147952, int_b + int_rho = -1.066e-14, checking this took 0.002 ms +2-norm of RHS = 35.5605767681304, which took 0.002 ms + +iter_count = 42, r_2norm = 1.214e-04, tol*||rhs|| = 3.556e-04 + +Anderson update took 0.224 ms, out of which F'*F took 0.153 ms; b-Ax took 0.689 ms, out of which Lap took 0.673 ms +Solving Poisson took 1.048 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.009 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 2744) to all bandcomms took 0.004 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.054 ms + +This SCF took 15.107 ms, scf error = 1.671e-01 +------------- +SCF iter 2 +------------- + + Chebfilt 5, in Chebyshev filtering, lambda_cutoff = 0.563337, lowerbound = -0.218149, upperbound = 38.547470 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 2.303 ms +rank = 0, Distribute orbital to block cyclic format took 0.040 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.022 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.079 ms +rank = 0, finding HY took 0.165 ms +rank = 0, distributing HY into block cyclic form took 0.031 ms +rank = 0, finding Y'*HY took 0.093 ms +Rank 0, Project_Hamiltonian used 0.389 ms +Total time for projection: 0.396 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.024 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.045 ms +rank = 0, Solve_Generalized_EigenProblem used 0.099 ms + first calculated eigval = -0.217233529113454 + last calculated eigval = 0.456459553727547 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.21723352911345 +lambda[ 2] = 0.10280846055613 +lambda[ 3] = 0.10497225373083 +lambda[ 4] = 0.10556497603714 +lambda[ 5] = 0.15474839675415 +lambda[ 6] = 0.16468811119650 +lambda[ 7] = 0.16639443813884 +lambda[ 8] = 0.41108330991251 +lambda[ 9] = 0.41667262833113 +lambda[ 10] = 0.41964781151094 +lambda[ 11] = 0.44866741987564 +lambda[ 12] = 0.45645955372755 +==subpsace eigenproblem: bcast eigvals took 0.001 ms +Total time for solving subspace eigenvalue problem: 0.104 ms +rank = 0, subspace rotation using ScaLAPACK took 0.063 ms +rank = 0, Distributing orbital back into band + domain format took 0.034 ms +rank = 0, Subspace_Rotation used 0.108 ms + +Total time for subspace rotation: 0.109 ms +collect_all_lambda took: 0.000 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.165541301824 calculate fermi energy took 0.005 ms +rank = 0, --- Calculate rho: sum over local bands took 0.004 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.008 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.002 ms +rank = 0, Calculating density and magnetization took 2.964 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.005 ms +rank = 0, Transfering density and magnetization took 0.006 ms +Etot = -9.022157594127 +Eband = 0.832085440844 +E1 = 2.754149355787 +E2 = 0.113523229490 +E3 = -4.514131572496 +Exc = -4.508193829207 +Esc = -12.498520202371 +Entropy = -0.002286702185 +dE = 0.000e+00, dEband = 8.397e-04 +rank = 0, Calculating/Estimating energy took 0.023 ms, Etot = -9.022157594, dEtot = 5.605e-04, dEband = 8.397e-04 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.4881894778596, which took 0.002 ms + +iter_count = 36, r_2norm = 2.188e-05, tol*||rhs|| = 1.345e-04 + +Anderson update took 0.195 ms, out of which F'*F took 0.106 ms; b-Ax took 0.792 ms, out of which Lap took 0.775 ms +rank = 0, Mixing (+ precond) took 1.277 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000022147954, int_rho = 12.00000022147952, int_b + int_rho = -1.243e-14, checking this took 0.002 ms +2-norm of RHS = 35.7233721495680, which took 0.002 ms + +iter_count = 36, r_2norm = 1.734e-04, tol*||rhs|| = 3.572e-04 + +Anderson update took 0.158 ms, out of which F'*F took 0.088 ms; b-Ax took 0.580 ms, out of which Lap took 0.567 ms +Solving Poisson took 0.871 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.005 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 2744) to all bandcomms took 0.003 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.019 ms + +This SCF took 5.349 ms, scf error = 1.761e-01 +------------- +SCF iter 3 +------------- + + Chebfilt 6, in Chebyshev filtering, lambda_cutoff = 0.556460, lowerbound = -0.217234, upperbound = 38.547470 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 2.210 ms +rank = 0, Distribute orbital to block cyclic format took 0.034 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.021 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.064 ms +rank = 0, finding HY took 0.160 ms +rank = 0, distributing HY into block cyclic form took 0.029 ms +rank = 0, finding Y'*HY took 0.021 ms +Rank 0, Project_Hamiltonian used 0.290 ms +Total time for projection: 0.291 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.020 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.038 ms +rank = 0, Solve_Generalized_EigenProblem used 0.070 ms + first calculated eigval = -0.217442546720358 + last calculated eigval = 0.459333569826553 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.21744254672036 +lambda[ 2] = 0.10247158386679 +lambda[ 3] = 0.10468505598949 +lambda[ 4] = 0.10518020925212 +lambda[ 5] = 0.15942639731749 +lambda[ 6] = 0.16249263840819 +lambda[ 7] = 0.16323033546588 +lambda[ 8] = 0.40972638904678 +lambda[ 9] = 0.41277920598839 +lambda[ 10] = 0.41795032376691 +lambda[ 11] = 0.44861104067405 +lambda[ 12] = 0.45933356982655 +==subpsace eigenproblem: bcast eigvals took 0.001 ms +Total time for solving subspace eigenvalue problem: 0.072 ms +rank = 0, subspace rotation using ScaLAPACK took 0.017 ms +rank = 0, Distributing orbital back into band + domain format took 0.069 ms +rank = 0, Subspace_Rotation used 0.094 ms + +Total time for subspace rotation: 0.095 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.162910625535 calculate fermi energy took 0.005 ms +rank = 0, --- Calculate rho: sum over local bands took 0.004 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.009 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.002 ms +rank = 0, Calculating density and magnetization took 2.721 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.006 ms +rank = 0, Transfering density and magnetization took 0.007 ms +Etot = -9.013530911244 +Eband = 0.834394175407 +E1 = 2.771329932462 +E2 = 0.125183533510 +E3 = -4.508649104851 +Exc = -4.501416239810 +Esc = -12.498520202371 +Entropy = -0.002784148273 +dE = 0.000e+00, dEband = 5.772e-04 +rank = 0, Calculating/Estimating energy took 0.023 ms, Etot = -9.013530911, dEtot = 2.157e-03, dEband = 5.772e-04 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.2809112447790, which took 0.002 ms + +iter_count = 36, r_2norm = 1.164e-05, tol*||rhs|| = 7.737e-05 + +Anderson update took 0.184 ms, out of which F'*F took 0.089 ms; b-Ax took 0.774 ms, out of which Lap took 0.759 ms +rank = 0, Mixing (+ precond) took 1.284 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000022147954, int_rho = 12.00000022147952, int_b + int_rho = -1.421e-14, checking this took 0.002 ms +2-norm of RHS = 35.8445404508820, which took 0.002 ms + +iter_count = 36, r_2norm = 7.996e-05, tol*||rhs|| = 3.584e-04 + +Anderson update took 0.164 ms, out of which F'*F took 0.109 ms; b-Ax took 0.641 ms, out of which Lap took 0.628 ms +Solving Poisson took 0.940 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.006 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 2744) to all bandcomms took 0.003 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.018 ms + +This SCF took 5.181 ms, scf error = 9.346e-02 +------------- +SCF iter 4 +------------- + + Chebfilt 7, in Chebyshev filtering, lambda_cutoff = 0.559334, lowerbound = -0.217443, upperbound = 38.547470 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 2.246 ms +rank = 0, Distribute orbital to block cyclic format took 0.035 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.021 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.092 ms +rank = 0, finding HY took 0.127 ms +rank = 0, distributing HY into block cyclic form took 0.031 ms +rank = 0, finding Y'*HY took 0.022 ms +Rank 0, Project_Hamiltonian used 0.381 ms +Total time for projection: 0.382 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.034 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.082 ms +rank = 0, Solve_Generalized_EigenProblem used 0.135 ms + first calculated eigval = -0.217508994275303 + last calculated eigval = 0.458361286292895 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.21750899427530 +lambda[ 2] = 0.10240178107795 +lambda[ 3] = 0.10462028937701 +lambda[ 4] = 0.10508287277129 +lambda[ 5] = 0.15919756120064 +lambda[ 6] = 0.16218669316149 +lambda[ 7] = 0.16360853834038 +lambda[ 8] = 0.40942603885230 +lambda[ 9] = 0.41112726127914 +lambda[ 10] = 0.41691929503848 +lambda[ 11] = 0.44979176382521 +lambda[ 12] = 0.45836128629289 +==subpsace eigenproblem: bcast eigvals took 0.001 ms +Total time for solving subspace eigenvalue problem: 0.137 ms +rank = 0, subspace rotation using ScaLAPACK took 0.019 ms +rank = 0, Distributing orbital back into band + domain format took 0.027 ms +rank = 0, Subspace_Rotation used 0.059 ms + +Total time for subspace rotation: 0.060 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.162939247857 calculate fermi energy took 0.005 ms +rank = 0, --- Calculate rho: sum over local bands took 0.004 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.007 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.003 ms +rank = 0, Calculating density and magnetization took 2.872 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.005 ms +rank = 0, Transfering density and magnetization took 0.006 ms +Etot = -9.013769585107 +Eband = 0.833015412264 +E1 = 2.781552696811 +E2 = 0.135963246611 +E3 = -4.507571525734 +Exc = -4.498861106272 +Esc = -12.498520202371 +Entropy = -0.002564664662 +dE = 0.000e+00, dEband = 3.447e-04 +rank = 0, Calculating/Estimating energy took 0.026 ms, Etot = -9.013769585, dEtot = 5.967e-05, dEband = 3.447e-04 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0981374499969, which took 0.002 ms + +iter_count = 36, r_2norm = 5.428e-06, tol*||rhs|| = 2.703e-05 + +Anderson update took 0.178 ms, out of which F'*F took 0.133 ms; b-Ax took 0.793 ms, out of which Lap took 0.778 ms +rank = 0, Mixing (+ precond) took 1.197 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000022147954, int_rho = 12.00000022147952, int_b + int_rho = -1.776e-14, checking this took 0.002 ms +2-norm of RHS = 35.9782206017667, which took 0.002 ms + +iter_count = 36, r_2norm = 5.935e-05, tol*||rhs|| = 3.598e-04 + +Anderson update took 0.197 ms, out of which F'*F took 0.107 ms; b-Ax took 0.623 ms, out of which Lap took 0.591 ms +Solving Poisson took 0.939 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.005 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 2744) to all bandcomms took 0.003 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.018 ms + +This SCF took 5.242 ms, scf error = 1.084e-01 +------------- +SCF iter 5 +------------- + + Chebfilt 8, in Chebyshev filtering, lambda_cutoff = 0.558361, lowerbound = -0.217509, upperbound = 38.547470 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 2.314 ms +rank = 0, Distribute orbital to block cyclic format took 0.040 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.022 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.076 ms +rank = 0, finding HY took 0.122 ms +rank = 0, distributing HY into block cyclic form took 0.028 ms +rank = 0, finding Y'*HY took 0.020 ms +Rank 0, Project_Hamiltonian used 0.263 ms +Total time for projection: 0.264 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.021 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.085 ms +rank = 0, Solve_Generalized_EigenProblem used 0.141 ms + first calculated eigval = -0.217559052127234 + last calculated eigval = 0.458475160264665 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.21755905212723 +lambda[ 2] = 0.10228272063821 +lambda[ 3] = 0.10443596080868 +lambda[ 4] = 0.10513705381857 +lambda[ 5] = 0.16043060152896 +lambda[ 6] = 0.16194934586690 +lambda[ 7] = 0.16251990623701 +lambda[ 8] = 0.40902192490341 +lambda[ 9] = 0.41021442686444 +lambda[ 10] = 0.41658107320996 +lambda[ 11] = 0.44860557506566 +lambda[ 12] = 0.45847516026466 +==subpsace eigenproblem: bcast eigvals took 0.001 ms +Total time for solving subspace eigenvalue problem: 0.145 ms +rank = 0, subspace rotation using ScaLAPACK took 0.019 ms +rank = 0, Distributing orbital back into band + domain format took 0.027 ms +rank = 0, Subspace_Rotation used 0.053 ms + +Total time for subspace rotation: 0.054 ms +collect_all_lambda took: 0.000 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.162443833770 calculate fermi energy took 0.004 ms +rank = 0, --- Calculate rho: sum over local bands took 0.004 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.051 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.003 ms +rank = 0, Calculating density and magnetization took 2.880 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.005 ms +rank = 0, Transfering density and magnetization took 0.006 ms +Etot = -9.012314439900 +Eband = 0.834226811360 +E1 = 2.792765595312 +E2 = 0.147930524409 +E3 = -4.506391818153 +Exc = -4.496030178883 +Esc = -12.498520202371 +Entropy = -0.003217759062 +dE = 0.000e+00, dEband = 3.028e-04 +rank = 0, Calculating/Estimating energy took 0.025 ms, Etot = -9.012314440, dEtot = 3.638e-04, dEband = 3.028e-04 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0451860987732, which took 0.002 ms + +iter_count = 36, r_2norm = 2.009e-06, tol*||rhs|| = 1.245e-05 + +Anderson update took 0.282 ms, out of which F'*F took 0.091 ms; b-Ax took 0.736 ms, out of which Lap took 0.671 ms +rank = 0, Mixing (+ precond) took 1.221 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000022147954, int_rho = 12.00000022147952, int_b + int_rho = -1.421e-14, checking this took 0.002 ms +2-norm of RHS = 36.0110030427828, which took 0.002 ms + +iter_count = 30, r_2norm = 1.453e-04, tol*||rhs|| = 3.601e-04 + +Anderson update took 0.173 ms, out of which F'*F took 0.075 ms; b-Ax took 0.619 ms, out of which Lap took 0.608 ms +Solving Poisson took 0.898 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.005 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 2744) to all bandcomms took 0.003 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.018 ms + +This SCF took 5.234 ms, scf error = 2.802e-02 +------------- +SCF iter 6 +------------- + + Chebfilt 9, in Chebyshev filtering, lambda_cutoff = 0.558475, lowerbound = -0.217559, upperbound = 38.547470 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 2.359 ms +rank = 0, Distribute orbital to block cyclic format took 0.037 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.022 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.081 ms +rank = 0, finding HY took 0.149 ms +rank = 0, distributing HY into block cyclic form took 0.051 ms +rank = 0, finding Y'*HY took 0.022 ms +Rank 0, Project_Hamiltonian used 0.333 ms +Total time for projection: 0.336 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.021 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.038 ms +rank = 0, Solve_Generalized_EigenProblem used 0.068 ms + first calculated eigval = -0.217560571159638 + last calculated eigval = 0.457817267395731 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.21756057115964 +lambda[ 2] = 0.10229450920674 +lambda[ 3] = 0.10450315778042 +lambda[ 4] = 0.10510529330180 +lambda[ 5] = 0.16050297160277 +lambda[ 6] = 0.16204878553105 +lambda[ 7] = 0.16229851921597 +lambda[ 8] = 0.40896994739261 +lambda[ 9] = 0.40977601944768 +lambda[ 10] = 0.41637746982579 +lambda[ 11] = 0.44862103094315 +lambda[ 12] = 0.45781726739573 +==subpsace eigenproblem: bcast eigvals took 0.001 ms +Total time for solving subspace eigenvalue problem: 0.070 ms +rank = 0, subspace rotation using ScaLAPACK took 0.054 ms +rank = 0, Distributing orbital back into band + domain format took 0.030 ms +rank = 0, Subspace_Rotation used 0.095 ms + +Total time for subspace rotation: 0.096 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.162402359595 calculate fermi energy took 0.005 ms +rank = 0, --- Calculate rho: sum over local bands took 0.004 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.007 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.002 ms +rank = 0, Calculating density and magnetization took 2.919 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.007 ms +rank = 0, Transfering density and magnetization took 0.021 ms +Etot = -9.012282033934 +Eband = 0.834420466509 +E1 = 2.795162073987 +E2 = 0.150899117902 +E3 = -4.506432374070 +Exc = -4.495584258144 +Esc = -12.498520202371 +Entropy = -0.003293370083 +dE = 0.000e+00, dEband = 4.841e-05 +rank = 0, Calculating/Estimating energy took 0.020 ms, Etot = -9.012282034, dEtot = 8.101e-06, dEband = 4.841e-05 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0412815819697, which took 0.002 ms + +iter_count = 30, r_2norm = 9.945e-06, tol*||rhs|| = 1.137e-05 + +Anderson update took 0.153 ms, out of which F'*F took 0.083 ms; b-Ax took 0.596 ms, out of which Lap took 0.583 ms +rank = 0, Mixing (+ precond) took 1.012 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000022147954, int_rho = 12.00000022147952, int_b + int_rho = -1.421e-14, checking this took 0.002 ms +2-norm of RHS = 36.0147968933461, which took 0.002 ms + +iter_count = 24, r_2norm = 1.548e-04, tol*||rhs|| = 3.601e-04 + +Anderson update took 0.157 ms, out of which F'*F took 0.063 ms; b-Ax took 0.431 ms, out of which Lap took 0.421 ms +Solving Poisson took 0.687 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.038 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 2744) to all bandcomms took 0.006 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.175 ms + +This SCF took 5.046 ms, scf error = 2.158e-02 +------------- +SCF iter 7 +------------- + + Chebfilt 10, in Chebyshev filtering, lambda_cutoff = 0.557817, lowerbound = -0.217561, upperbound = 38.547470 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 2.377 ms +rank = 0, Distribute orbital to block cyclic format took 0.036 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.021 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.072 ms +rank = 0, finding HY took 0.149 ms +rank = 0, distributing HY into block cyclic form took 0.030 ms +rank = 0, finding Y'*HY took 0.056 ms +Rank 0, Project_Hamiltonian used 0.329 ms +Total time for projection: 0.330 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.018 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.034 ms +rank = 0, Solve_Generalized_EigenProblem used 0.068 ms + first calculated eigval = -0.217557434942132 + last calculated eigval = 0.457569554440790 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.21755743494213 +lambda[ 2] = 0.10228647519749 +lambda[ 3] = 0.10451160865334 +lambda[ 4] = 0.10510898166226 +lambda[ 5] = 0.16055960249867 +lambda[ 6] = 0.16204279164979 +lambda[ 7] = 0.16225504622598 +lambda[ 8] = 0.40882876387640 +lambda[ 9] = 0.40953905346387 +lambda[ 10] = 0.41624310859805 +lambda[ 11] = 0.44853746392165 +lambda[ 12] = 0.45756955444079 +==subpsace eigenproblem: bcast eigvals took 0.001 ms +Total time for solving subspace eigenvalue problem: 0.070 ms +rank = 0, subspace rotation using ScaLAPACK took 0.017 ms +rank = 0, Distributing orbital back into band + domain format took 0.026 ms +rank = 0, Subspace_Rotation used 0.054 ms + +Total time for subspace rotation: 0.055 ms +collect_all_lambda took: 0.000 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.162392064063 calculate fermi energy took 0.004 ms +rank = 0, --- Calculate rho: sum over local bands took 0.004 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.007 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.004 ms +rank = 0, Calculating density and magnetization took 2.909 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.004 ms +rank = 0, Transfering density and magnetization took 0.005 ms +Etot = -9.012247469585 +Eband = 0.834507997610 +E1 = 2.795428055034 +E2 = 0.151251767909 +E3 = -4.506445987137 +Exc = -4.495537132185 +Esc = -12.498520202371 +Entropy = -0.003320406901 +dE = 0.000e+00, dEband = 2.188e-05 +rank = 0, Calculating/Estimating energy took 0.021 ms, Etot = -9.012247470, dEtot = 8.641e-06, dEband = 2.188e-05 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0184322648347, which took 0.002 ms + +iter_count = 36, r_2norm = 7.132e-07, tol*||rhs|| = 5.077e-06 + +Anderson update took 0.207 ms, out of which F'*F took 0.123 ms; b-Ax took 0.667 ms, out of which Lap took 0.653 ms +rank = 0, Mixing (+ precond) took 1.137 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000022147954, int_rho = 12.00000022147952, int_b + int_rho = -1.243e-14, checking this took 0.002 ms +2-norm of RHS = 36.0259655346127, which took 0.002 ms + +iter_count = 24, r_2norm = 2.432e-04, tol*||rhs|| = 3.603e-04 + +Anderson update took 0.112 ms, out of which F'*F took 0.091 ms; b-Ax took 0.452 ms, out of which Lap took 0.443 ms +Solving Poisson took 0.659 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.006 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 2744) to all bandcomms took 0.003 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.022 ms + +This SCF took 4.967 ms, scf error = 7.886e-03 +------------- +SCF iter 8 +------------- + + Chebfilt 11, in Chebyshev filtering, lambda_cutoff = 0.557570, lowerbound = -0.217557, upperbound = 38.547470 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 2.288 ms +rank = 0, Distribute orbital to block cyclic format took 0.042 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.022 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.072 ms +rank = 0, finding HY took 0.122 ms +rank = 0, distributing HY into block cyclic form took 0.027 ms +rank = 0, finding Y'*HY took 0.117 ms +Rank 0, Project_Hamiltonian used 0.357 ms +Total time for projection: 0.358 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.019 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.038 ms +rank = 0, Solve_Generalized_EigenProblem used 0.065 ms + first calculated eigval = -0.217548865200320 + last calculated eigval = 0.457178906119834 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.21754886520032 +lambda[ 2] = 0.10228116511511 +lambda[ 3] = 0.10454577425243 +lambda[ 4] = 0.10512081165827 +lambda[ 5] = 0.16059741555546 +lambda[ 6] = 0.16198740710131 +lambda[ 7] = 0.16227534837550 +lambda[ 8] = 0.40875798271711 +lambda[ 9] = 0.40944188608480 +lambda[ 10] = 0.41619940051097 +lambda[ 11] = 0.44853750868835 +lambda[ 12] = 0.45717890611983 +==subpsace eigenproblem: bcast eigvals took 0.001 ms +Total time for solving subspace eigenvalue problem: 0.067 ms +rank = 0, subspace rotation using ScaLAPACK took 0.062 ms +rank = 0, Distributing orbital back into band + domain format took 0.031 ms +rank = 0, Subspace_Rotation used 0.103 ms + +Total time for subspace rotation: 0.104 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.162385410807 calculate fermi energy took 0.005 ms +rank = 0, --- Calculate rho: sum over local bands took 0.004 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.006 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.004 ms +rank = 0, Calculating density and magnetization took 2.863 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.005 ms +rank = 0, Transfering density and magnetization took 0.006 ms +Etot = -9.012252705475 +Eband = 0.834639450627 +E1 = 2.796077084544 +E2 = 0.152244258189 +E3 = -4.506604923419 +Exc = -4.495477670232 +Esc = -12.498520202371 +Entropy = -0.003332033272 +dE = 0.000e+00, dEband = 3.286e-05 +rank = 0, Calculating/Estimating energy took 0.022 ms, Etot = -9.012252705, dEtot = 1.309e-06, dEband = 3.286e-05 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0023087731521, which took 0.002 ms + +iter_count = 36, r_2norm = 2.152e-07, tol*||rhs|| = 6.359e-07 + +Anderson update took 0.189 ms, out of which F'*F took 0.090 ms; b-Ax took 0.687 ms, out of which Lap took 0.674 ms +rank = 0, Mixing (+ precond) took 1.099 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000022147954, int_rho = 12.00000022147952, int_b + int_rho = -1.066e-14, checking this took 0.002 ms +2-norm of RHS = 36.0236025917333, which took 0.002 ms + +iter_count = 24, r_2norm = 1.323e-04, tol*||rhs|| = 3.602e-04 + +Anderson update took 0.116 ms, out of which F'*F took 0.087 ms; b-Ax took 0.450 ms, out of which Lap took 0.440 ms +Solving Poisson took 0.665 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.005 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 2744) to all bandcomms took 0.004 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.024 ms + +This SCF took 4.849 ms, scf error = 1.045e-02 +------------- +SCF iter 9 +------------- + + Chebfilt 12, in Chebyshev filtering, lambda_cutoff = 0.557179, lowerbound = -0.217549, upperbound = 38.547470 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 2.245 ms +rank = 0, Distribute orbital to block cyclic format took 0.063 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.024 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.096 ms +rank = 0, finding HY took 0.123 ms +rank = 0, distributing HY into block cyclic form took 0.097 ms +rank = 0, finding Y'*HY took 0.022 ms +Rank 0, Project_Hamiltonian used 0.368 ms +Total time for projection: 0.370 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.025 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.082 ms +rank = 0, Solve_Generalized_EigenProblem used 0.119 ms + first calculated eigval = -0.217547606746158 + last calculated eigval = 0.456681471969271 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.21754760674616 +lambda[ 2] = 0.10228824987417 +lambda[ 3] = 0.10455124579532 +lambda[ 4] = 0.10511638328660 +lambda[ 5] = 0.16062940778766 +lambda[ 6] = 0.16207889815665 +lambda[ 7] = 0.16215328482779 +lambda[ 8] = 0.40871720030638 +lambda[ 9] = 0.40940160946153 +lambda[ 10] = 0.41615568916203 +lambda[ 11] = 0.44844786889804 +lambda[ 12] = 0.45668147196927 +==subpsace eigenproblem: bcast eigvals took 0.001 ms +Total time for solving subspace eigenvalue problem: 0.121 ms +rank = 0, subspace rotation using ScaLAPACK took 0.018 ms +rank = 0, Distributing orbital back into band + domain format took 0.029 ms +rank = 0, Subspace_Rotation used 0.070 ms + +Total time for subspace rotation: 0.070 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.162378101866 calculate fermi energy took 0.010 ms +rank = 0, --- Calculate rho: sum over local bands took 0.004 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.009 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.004 ms +rank = 0, Calculating density and magnetization took 2.867 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.006 ms +rank = 0, Transfering density and magnetization took 0.082 ms +Etot = -9.012237546919 +Eband = 0.834713426950 +E1 = 2.795864755861 +E2 = 0.152039945287 +E3 = -4.506628737851 +Exc = -4.495527757530 +Esc = -12.498520202371 +Entropy = -0.003356562392 +dE = 0.000e+00, dEband = 1.849e-05 +rank = 0, Calculating/Estimating energy took 0.030 ms, Etot = -9.012237547, dEtot = 3.790e-06, dEband = 1.849e-05 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0008608034816, which took 0.002 ms + +iter_count = 36, r_2norm = 3.778e-08, tol*||rhs|| = 2.371e-07 + +Anderson update took 0.167 ms, out of which F'*F took 0.091 ms; b-Ax took 0.726 ms, out of which Lap took 0.712 ms +rank = 0, Mixing (+ precond) took 1.226 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000022147954, int_rho = 12.00000022147952, int_b + int_rho = -1.421e-14, checking this took 0.002 ms +2-norm of RHS = 36.0236426904424, which took 0.002 ms + +iter_count = 18, r_2norm = 2.469e-04, tol*||rhs|| = 3.602e-04 + +Anderson update took 0.089 ms, out of which F'*F took 0.045 ms; b-Ax took 0.337 ms, out of which Lap took 0.330 ms +Solving Poisson took 0.563 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.006 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 2744) to all bandcomms took 0.003 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.023 ms + +This SCF took 5.074 ms, scf error = 5.430e-03 +------------- +SCF iter 10 +------------- + + Chebfilt 13, in Chebyshev filtering, lambda_cutoff = 0.556681, lowerbound = -0.217548, upperbound = 38.547470 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 2.304 ms +rank = 0, Distribute orbital to block cyclic format took 0.085 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.024 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.123 ms +rank = 0, finding HY took 0.126 ms +rank = 0, distributing HY into block cyclic form took 0.056 ms +rank = 0, finding Y'*HY took 0.023 ms +Rank 0, Project_Hamiltonian used 0.424 ms +Total time for projection: 0.425 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.036 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.060 ms +rank = 0, Solve_Generalized_EigenProblem used 0.104 ms + first calculated eigval = -0.217548888326879 + last calculated eigval = 0.456258129684856 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.21754888832688 +lambda[ 2] = 0.10228542335247 +lambda[ 3] = 0.10454913650678 +lambda[ 4] = 0.10511674559217 +lambda[ 5] = 0.16061766255208 +lambda[ 6] = 0.16204622515381 +lambda[ 7] = 0.16219488584307 +lambda[ 8] = 0.40868300610964 +lambda[ 9] = 0.40937101243330 +lambda[ 10] = 0.41612722072074 +lambda[ 11] = 0.44839028694632 +lambda[ 12] = 0.45625812968486 +==subpsace eigenproblem: bcast eigvals took 0.001 ms +Total time for solving subspace eigenvalue problem: 0.108 ms +rank = 0, subspace rotation using ScaLAPACK took 0.020 ms +rank = 0, Distributing orbital back into band + domain format took 0.081 ms +rank = 0, Subspace_Rotation used 0.140 ms + +Total time for subspace rotation: 0.143 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.003 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.162379669224 calculate fermi energy took 0.011 ms +rank = 0, --- Calculate rho: sum over local bands took 0.004 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.015 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.004 ms +rank = 0, Calculating density and magnetization took 3.042 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.008 ms +rank = 0, Transfering density and magnetization took 0.009 ms +Etot = -9.012237977721 +Eband = 0.834682363705 +E1 = 2.795877597304 +E2 = 0.152029298599 +E3 = -4.506617130449 +Exc = -4.495516071562 +Esc = -12.498520202371 +Entropy = -0.003349496647 +dE = 0.000e+00, dEband = 7.766e-06 +rank = 0, Calculating/Estimating energy took 0.068 ms, Etot = -9.012237978, dEtot = 1.077e-07, dEband = 7.766e-06 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0001930858614, which took 0.003 ms + +iter_count = 36, r_2norm = 1.521e-08, tol*||rhs|| = 5.318e-08 + +Anderson update took 0.165 ms, out of which F'*F took 0.107 ms; b-Ax took 0.627 ms, out of which Lap took 0.612 ms +rank = 0, Mixing (+ precond) took 1.008 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000022147954, int_rho = 12.00000022147952, int_b + int_rho = -1.421e-14, checking this took 0.002 ms +2-norm of RHS = 36.0236588954385, which took 0.002 ms + +iter_count = 12, r_2norm = 1.050e-04, tol*||rhs|| = 3.602e-04 + +Anderson update took 0.056 ms, out of which F'*F took 0.030 ms; b-Ax took 0.186 ms, out of which Lap took 0.181 ms +Solving Poisson took 0.352 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.007 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 2744) to all bandcomms took 0.048 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.074 ms + +This SCF took 4.784 ms, scf error = 5.094e-04 +The last 12 occupations of kpoints #1 are (Nelectron = 12): +lambda[ 1] = -0.21754888832688, occ[ 1] = 2.00000000000000 +lambda[ 2] = 0.10228542335247, occ[ 2] = 2.00000000000000 +lambda[ 3] = 0.10454913650678, occ[ 3] = 2.00000000000000 +lambda[ 4] = 0.10511674559217, occ[ 4] = 2.00000000000000 +lambda[ 5] = 0.16061766255208, occ[ 5] = 1.72934639137287 +lambda[ 6] = 0.16204622515381, occ[ 6] = 1.17370929607314 +lambda[ 7] = 0.16219488584307, occ[ 7] = 1.09694453403352 +lambda[ 8] = 0.40868300610964, occ[ 8] = 0.00000000000000 +lambda[ 9] = 0.40937101243330, occ[ 9] = 0.00000000000000 +lambda[ 10] = 0.41612722072074, occ[ 10] = 0.00000000000000 +lambda[ 11] = 0.44839028694632, occ[ 11] = 0.00000000000000 +lambda[ 12] = 0.45625812968486, occ[ 12] = 0.00000000000000 + +k = [0.000, 0.000, 0.000] +Occupation of state 11 (90%) = 0.000000000000000. +Occupation of state 12 (100%) = 0.000000000000000. +Start calculating local components of forces ... +time for sorting and interpolate pseudopotential: 0.303 ms, time for Allreduce/Reduce: 0.002 ms +Time for calculating local force components: 4.066 ms +Start Calculating nonlocal forces +force_nloc = + -0.02193074853454 0.00578108617096 0.01159743716744 + -0.01887773288980 -0.00042847834653 0.01043523530490 + 0.02642772746076 0.01379499249430 0.00681789994457 + 0.01114623112189 -0.02063613885331 -0.03459891338362 +force_loc = + 0.00876250545635 -0.00041015518343 -0.00505945391870 + 0.00454566079863 0.00092182968842 -0.00207286692570 + -0.00785465157504 -0.00420840217022 -0.00062609578809 + -0.00227534309802 0.00535202400841 0.01356695614658 +Time for calculating nonlocal force components: 0.209 ms +forces_xc: + 0.00275119672671 -0.00104538969322 -0.00159046544628 + 0.00244568761224 -0.00005977052976 -0.00171272015655 + -0.00329516177895 -0.00205225733680 -0.00121440215886 + -0.00198838912837 0.00292099975796 0.00420744854590 +Time for calculating XC forces components: 14.730 ms + Cartesian force = + -0.01038129189444 0.00434295629262 0.00501000296956 + -0.01185063002190 0.00045099581043 0.00671213338976 + 0.01531366856380 0.00755174798559 0.00503988716473 + 0.00691825335253 -0.01234570008863 -0.01676202352404 +Start calculating exchange-correlation components of stress ... +Start calculating NLCC exchange-correlation components of stress ... +time for sorting and interpolate pseudopotential: 0.795 ms, time for Allreduce/Reduce: 0.002 ms +NLCC XC contribution to stress (GPa): + 91.162645991746189 -0.017925583214268 -0.076491551351726 + -0.017925583214268 91.110235863371813 0.024647575039248 + -0.076491551351726 0.024647575039248 90.398636027753412 + +XC contribution to stress (GPa): + 92.287268755177749 -0.016288787159100 -0.071906294103358 + -0.016288787159100 92.237070741047617 0.025343086308426 + -0.071906294103358 0.025343086308426 91.591233498841362 +Time for calculating exchange-correlation stress components: 14.883 ms +Start calculating local components of stress ... +time for sorting and interpolate pseudopotential: 0.781 ms, time for Allreduce/Reduce: 0.002 ms + +Electrostatics contribution to stress (GPa): + 190.768585275650281 0.091490486258218 0.662519160460619 + 0.091490486258218 190.117558669487181 -0.579795990163570 + 0.662519160460619 -0.579795990163570 180.487379941392646 +Time for calculating local stress components: 19.150 ms +Start calculating stress contributions from kinetic and nonlocal psp. + +Non-local contribution to stress (GPa): + -108.359044964563580 0.138637260774770 0.479186729755804 + 0.138637260774770 -107.847878645648905 -0.200987609832716 + 0.479186729755804 -0.200987609832716 -102.664359415367528 + +Kinetic contribution to stress (GPa): + -188.962157935673844 0.009694404785960 0.110615988911449 + 0.009694404785960 -189.557116124615590 -0.221212293610914 + 0.110615988911449 -0.221212293610914 -215.736647566689214 +Time for calculating nonlocal+kinetic stress components: 0.512 ms + +Electronic contribution to stress (GPa): + -14.265348869409396 0.223533364659848 1.180415585024514 + 0.223533364659848 -15.050365359729687 -0.976652807298774 + 1.180415585024514 -0.976652807298774 -46.322393541822748 +The program took 0.197 s. diff --git a/tests/outputs/Al_socket_volchange.sparc/sparc.log b/tests/outputs/Al_socket_volchange.sparc/sparc.log new file mode 100644 index 00000000..67834ada --- /dev/null +++ b/tests/outputs/Al_socket_volchange.sparc/sparc.log @@ -0,0 +1,12014 @@ + +Creating SPARC_INPUT_MPI datatype took 0.014 ms +Initializing ... +Checking input arguments parsed by command line. +Socket host = localhost +Socket port is 12345 +Socket inet flag is 1 +Socket mode is 1 + +Checking inputs parsed by commandline took 1.260 ms + +Set default values took 0.002 ms +Reading input file SPARC.inpt + +Reading input file took 4.824 ms +Reading ion file SPARC.ion +Number of atom types : 1. +Total number of atoms: 4. + +Time for finding element is 0.001 ms +Element type for atom_type Al is Al +Default atomic mass for Al is 26.981538 +pseudo_dir # 1 = 13_Al_3_1.9_1.9_pbe_n_v1.0.psp8 + +Reading ion file took 4.718 ms +Reading pseudopotential (PSP) file. +Reading pseudopotential: 13_Al_3_1.9_1.9_pbe_n_v1.0.psp8 +Input element type: Al +pspcod = 8, pspxc = 11 + +fchrg = 5.00000000 > 0.0 (icmod != 0) +This pseudopotential contains non-linear core correction. + +fchrg = 5.000000, READING MODEL CORE CHARGE! + +l = 0, r_core read 1.92652, change to rmax where |UdV| < 1E-8, 1.94000. +l = 1, r_core read 1.94971, change to rmax where |UdV| < 1E-8, 1.96000. +l = 2, r_core read 1.94971, change to rmax where |UdV| < 1E-8, 1.96000. + +Reading pseudopotential file took 7.289 ms + +Freeing SPARC_INPUT_MPI datatype took 0.010 ms +Broadcasting Atom info. using MPI_Pack & MPI_Unpack in SPARC took 0.048 ms +XC GGA_PBE decomposition: +ixc: 2 3 0 0, with option 1 1 +isgradient 1, usefock: 0 +spin_typ: 0, SOC_flag: 0, Nspin: 1, Nspinor: 1, Nspinor_eig 1, occfac 2.00 +Nspdentd: 1, Nspdend: 1, Nspden: 1, Nmag: 0 + +Checking existence of (0) out file(s) took 0.500 ms + + +CELL_TYP: 0 + + +Range: + 7.653391 7.653391 7.653391 + +COORD AFTER MAPPING: + 0.333358 0.075619 0.184955 + 0.423467 4.179613 3.642017 + 4.006236 7.624788 3.807190 + 3.904287 3.853916 0.274818 + +Max eigenvalue of -0.5*Lap is 39.8980786142350, time taken: 0.028 ms +h_eff = 0.51, npl = 17 +[k1_red,k2_red,k3_red] = 0.0000 0.0000 0.0000 +After symmetry reduction, Nkpts_sym = 1 +k1[ 0]: 0.0000, k2[ 0]: 0.0000, k3[ 0]: 0.0000, kptwt[ 0]: 1.000 + +rank = 0, Copying data from SPARC_Input into SPARC & set up subcomm took 1.194 ms +Set up communicators. + +--set up spincomm took 0.028 ms + +--set up kptcomm took 0.005 ms + + kpt_topo #0, kptcomm topology dims = {1, 1, 2}, nodes/proc = {15.00,15.00,7.50} + +--set up bandcomm took 0.005 ms +rank = 0, dmcomm dims = {1, 1, 1} +gridsizes = [15, 15, 15], Nstates = 12, dmcomm dims = [1, 1, 1] + +--set up dmcomm took 0.004 ms + +--set up blacscomm took 0.005 ms +rank = 0, size_blacscomm = 2, ScaLAPACK topology Dims = (2, 1) +nproc = 2, size_blacscomm = 2 = dims[0] * dims[1] = (2, 1) +rank = 0, my blacs rank = 0, BLCYC size (3375, 6), actual size (3375, 6) +rank = 0, mb = nb = 12, mbQ = nbQ = 64 +rank = 0, nr_Hp = 12, nc_Hp = 12 +======================================================================== +Poisson domain decomposition:np total = 2, {Nx, Ny, Nz} = {15, 15, 15} +nproc used = 2 = {1, 1, 2}, nodes/proc = {15.00, 15.00, 7.50} + + +--set up dmcomm_phi took 0.010 ms +======Set_D2D_Target: find receivers in each process (c_ndgrid) in send_comm took 0.000 ms +======Set_D2D_Target: Gather and Scatter receivers in send_comm took 0.003 ms + +----------------------------------------------- +Parallelization summary +Total number of processors: 2 +----------------------------------------------- +== Psi domain == +Total number of processors used for Psi domain: 2 +npspin : 1 +# of spin per spincomm : 1 +npkpt : 1 +# of k-points per kptcomm : 1 +npband : 2 +# of bands per bandcomm : 6 +npdomain: 1 +Embeded Cartesian topology dims: (1,1,1) +# of FD-grid points per processor: 3375 = (15,15,15) +----------------------------------------------- +== Phi domain == +Total number of processors used for Phi domain: 2 +Embeded Cartesian topology dims: (1,1,2) +# of FD-grid points per processor: 1800 = (15,15,8) +----------------------------------------------- + +Calculate_SplineDerivRadFun took 0.059 ms +Rbmax_x = 15.102261, Rbmax_y = 15.102261, Rbmax_z = 15.102261 +rlen_ex = 74088, nxp = 42, nyp = 42, nzp = 42 +time spent on qsort: 0.218 ms. +time spent on vectorized spline interp: 0.306 ms. +Z = 3,rb_x = 8.531130,rb_y = 8.531130,rb_z = 8.531130,error = 1.800E-09,Bint = -3.0000000018000 +Z = 3,rb_x = 5.245565,rb_y = 5.245565,rb_z = 5.245565,error = 7.114E-06,Bint = -3.0000071136240 +Z = 3,rb_x = 6.888348,rb_y = 6.888348,rb_z = 6.888348,error = 6.071E-07,Bint = -2.9999993928806 +Z = 3,rb_x = 6.066956,rb_y = 6.066956,rb_z = 6.066956,error = 1.221E-05,Bint = -2.9999877859906 +Z = 3,rb_x = 6.477652,rb_y = 6.477652,rb_z = 6.477652,error = 3.531E-06,Bint = -3.0000035314261 +dx = 0.510226, dy = 0.510226, dz = 0.510226, Ncube_x = 14, Ncube_y = 14, Ncube_z = 14 +ityp = 0, converged in 5 iters, err_cur = 6.07E-07, TOL = 1.00E-06, rb = {6.888348, 6.888348, 6.888348}, after proj to grid rb = {7.143165, 7.143165, 7.143165} +time for finding rb using bisection: 0.285 ms. + +Calculating rb for all atom types took 1.139 ms +---------------------- +Estimated memory usage +Total: 3.01 MB +orbitals : 2.01 MB +global sized vectors : 738.28 kB +subspace matrices : 3.38 kB +others : 279.83 kB +---------------------------------------------- +Estimated memory usage per processor: 1.50 MB +##########################Initializing socket########################## +This is your service: 12345 +This is your service: localhost +Created socket fd 16 +SocketSCFCOUNT is 0 +Starting socket communication +Status: socket_max_niter 10000 +@Driver mode: get raw header STATUS ket Е +@Driver mode: Sending message to socket: READY ### +@Driver mode: get raw header POSDATA +Starting socket communication +Received from socket the following position data: +natoms: 4 +cell: 7.653391 0.000000 0.000000 + 0.000000 7.653391 0.000000 + 0.000000 0.000000 7.653391 +inverse cell 0.130661 0.000000 0.000000 + 0.000000 0.130661 0.000000 + 0.000000 0.000000 0.130661 + + +CELL_TYP: 0 + +[k1_red,k2_red,k3_red] = 0.0000 0.0000 0.0000 +After symmetry reduction, Nkpts_sym = 1 +k1[ 0]: 0.0000, k2[ 0]: 0.0000, k3[ 0]: 0.0000, kptwt[ 0]: 1.000 +Rbmax_x = 15.102261, Rbmax_y = 15.102261, Rbmax_z = 15.102261 +rlen_ex = 74088, nxp = 42, nyp = 42, nzp = 42 +time spent on qsort: 0.128 ms. +time spent on vectorized spline interp: 0.256 ms. +Z = 3,rb_x = 8.531130,rb_y = 8.531130,rb_z = 8.531130,error = 1.800E-09,Bint = -3.0000000018000 +Z = 3,rb_x = 5.245565,rb_y = 5.245565,rb_z = 5.245565,error = 7.114E-06,Bint = -3.0000071136240 +Z = 3,rb_x = 6.888348,rb_y = 6.888348,rb_z = 6.888348,error = 6.071E-07,Bint = -2.9999993928806 +Z = 3,rb_x = 6.066956,rb_y = 6.066956,rb_z = 6.066956,error = 1.221E-05,Bint = -2.9999877859906 +Z = 3,rb_x = 6.477652,rb_y = 6.477652,rb_z = 6.477652,error = 3.531E-06,Bint = -3.0000035314261 +dx = 0.510226, dy = 0.510226, dz = 0.510226, Ncube_x = 14, Ncube_y = 14, Ncube_z = 14 +ityp = 0, converged in 5 iters, err_cur = 6.07E-07, TOL = 1.00E-06, rb = {6.888348, 6.888348, 6.888348}, after proj to grid rb = {7.143165, 7.143165, 7.143165} +time for finding rb using bisection: 0.191 ms. +SocketSCFCOUNT is 1 +Start ground-state calculation. + +Computing nearest neighbor distance (4.854 Bohr) takes 0.000 ms + +WARNING: REFERENCE_CUFOFF (0.500000 Bohr) < MESH_SPACING (dx 0.510226 Bohr, dy 0.510226 Bohr, dz 0.510226 Bohr) in SCF#1 +Calculating electron density ... +Finding atoms that influence the local process domain ... + +Finding influencing atoms took 0.003 ms +Calculating pseudocharge density ... +the global sum of int_b = -12.0000005774166, sum_int_rho = 11.6712484094532 +PosCharge = 12.000000577417, NegCharge = -11.671248409453, scal_fac = 1.028167695214 +After scaling, int_rho = 12.0000005774166, PosCharge + NegCharge - NetCharge = 3.553e-15 +--Calculate Vref took 0.352 ms +--Calculate rho_guess took 1.951 ms + + integral of b = -12.0000005774166, + int{b} + Nelectron + NetCharge = -5.774e-07, + Esc = -12.4987322383962, + MPI_Allreduce took 0.013 ms + +Calculating b & b_ref took 4.729 ms +Finding atoms that has nonlocal influence on the local process domain ... +rank = 0, time for nonlocal influencing atoms: 0.038 ms + +Finding nonlocal influencing atoms in psi-domain took 0.049 ms +Calculate nonlocal projectors ... +rank = 0, Time for spherical harmonics: 0.023 ms + +Calculating nonlocal projectors in psi-domain took 0.068 ms +Finding atoms that has nonlocal influence on the local process domain ... +rank = 0, time for nonlocal influencing atoms: 0.009 ms + +Finding nonlocal influencing atoms in kptcomm_topo took 0.045 ms +Calculate nonlocal projectors ... +rank = 0, Time for spherical harmonics: 0.013 ms + +Calculating nonlocal projectors in kptcomm_topo took 0.034 ms +Initializing Kohn-Sham orbitals ... +Finished setting random orbitals. Time taken: 0.202 ms +Initializing electron density ... +Start SCF calculation ... +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000057741659, int_rho = 12.00000057741658, int_b + int_rho = -3.553e-15, checking this took 0.005 ms +2-norm of RHS = 35.7073096594562, which took 0.003 ms + +iter_count = 60, r_2norm = 3.048e-04, tol*||rhs|| = 3.571e-04 + +Anderson update took 0.992 ms, out of which F'*F took 0.272 ms; b-Ax took 1.407 ms, out of which Lap took 1.372 ms +Solving Poisson took 2.937 ms +rank = 0, XC calculation took 0.245 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.011 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.008 ms +rank = 0, Veff calculation and Bcast (non-blocking) took 0.037 ms +------------- +SCF iter 1 +------------- + +Time for setting up initial guess for Lanczos: 0.019 ms + +Start Lanczos algorithm ... +Wait for veff to be bcasted took 0.000 ms +rank = 0, One H*x took 0.041 ms + Lanczos iter 13, eigmin = -0.222644645, eigmax = 39.635187111, err_eigmin = 4.038e-04, err_eigmax = 8.697e-03, taking 0.592 ms. +rank = 0, Lanczos took 0.602 ms, eigmin = -0.222644645193, eigmax = 40.031538981864 + + Chebfilt 1, in Chebyshev filtering, lambda_cutoff = 19.854447, lowerbound = -0.322645, upperbound = 40.031539 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 2.995 ms +rank = 0, Distribute orbital to block cyclic format took 0.115 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.126 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.255 ms +rank = 0, finding HY took 0.187 ms +rank = 0, distributing HY into block cyclic form took 0.088 ms +rank = 0, finding Y'*HY took 0.024 ms +Rank 0, Project_Hamiltonian used 0.573 ms +Total time for projection: 0.574 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.198 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.056 ms +rank = 0, Solve_Generalized_EigenProblem used 0.267 ms + first calculated eigval = 0.527452379903323 + last calculated eigval = 1.534705515720846 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = 0.52745237990332 +lambda[ 2] = 0.70830001453956 +lambda[ 3] = 0.77694641838991 +lambda[ 4] = 0.78859629729301 +lambda[ 5] = 0.95618519813524 +lambda[ 6] = 1.01912076779242 +lambda[ 7] = 1.09273492976853 +lambda[ 8] = 1.17279580020228 +lambda[ 9] = 1.27853005709561 +lambda[ 10] = 1.46483882867368 +lambda[ 11] = 1.46916406301830 +lambda[ 12] = 1.53470551572085 +==subpsace eigenproblem: bcast eigvals took 0.001 ms +Total time for solving subspace eigenvalue problem: 0.270 ms +rank = 0, subspace rotation using ScaLAPACK took 0.021 ms +rank = 0, Distributing orbital back into band + domain format took 0.031 ms +rank = 0, Subspace_Rotation used 0.059 ms + +Total time for subspace rotation: 0.059 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.044 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 1.078429318915 calculate fermi energy took 0.053 ms + + Chebfilt 2, in Chebyshev filtering, lambda_cutoff = 1.634706, lowerbound = -0.322645, upperbound = 40.031539 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 3.170 ms +rank = 0, Distribute orbital to block cyclic format took 0.039 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.025 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.077 ms +rank = 0, finding HY took 0.214 ms +rank = 0, distributing HY into block cyclic form took 0.091 ms +rank = 0, finding Y'*HY took 0.024 ms +Rank 0, Project_Hamiltonian used 0.431 ms +Total time for projection: 0.432 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.020 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.036 ms +rank = 0, Solve_Generalized_EigenProblem used 0.067 ms + first calculated eigval = -0.153849016356243 + last calculated eigval = 0.611316092820454 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.15384901635624 +lambda[ 2] = 0.08994013372253 +lambda[ 3] = 0.09397968920009 +lambda[ 4] = 0.14212918504585 +lambda[ 5] = 0.21465842533560 +lambda[ 6] = 0.26560592095796 +lambda[ 7] = 0.30018794465670 +lambda[ 8] = 0.39444031606810 +lambda[ 9] = 0.41460017302957 +lambda[ 10] = 0.43798388544670 +lambda[ 11] = 0.49881593271654 +lambda[ 12] = 0.61131609282045 +==subpsace eigenproblem: bcast eigvals took 0.001 ms +Total time for solving subspace eigenvalue problem: 0.069 ms +rank = 0, subspace rotation using ScaLAPACK took 0.020 ms +rank = 0, Distributing orbital back into band + domain format took 0.031 ms +rank = 0, Subspace_Rotation used 0.063 ms + +Total time for subspace rotation: 0.064 ms +collect_all_lambda took: 0.000 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.285884100219 calculate fermi energy took 0.005 ms + + Chebfilt 3, in Chebyshev filtering, lambda_cutoff = 0.711316, lowerbound = -0.322645, upperbound = 40.031539 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 2.903 ms +rank = 0, Distribute orbital to block cyclic format took 0.026 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.023 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.057 ms +rank = 0, finding HY took 0.154 ms +rank = 0, distributing HY into block cyclic form took 0.026 ms +rank = 0, finding Y'*HY took 0.022 ms +Rank 0, Project_Hamiltonian used 0.365 ms +Total time for projection: 0.368 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.025 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.124 ms +rank = 0, Solve_Generalized_EigenProblem used 0.160 ms + first calculated eigval = -0.223021045267167 + last calculated eigval = 0.421024432468720 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22302104526717 +lambda[ 2] = 0.07647870532943 +lambda[ 3] = 0.07885526263046 +lambda[ 4] = 0.09933306239480 +lambda[ 5] = 0.12533809162512 +lambda[ 6] = 0.13409648422152 +lambda[ 7] = 0.15542178220995 +lambda[ 8] = 0.37912109596488 +lambda[ 9] = 0.38531548563850 +lambda[ 10] = 0.39271954225033 +lambda[ 11] = 0.39857031532225 +lambda[ 12] = 0.42102443246872 +==subpsace eigenproblem: bcast eigvals took 0.001 ms +Total time for solving subspace eigenvalue problem: 0.163 ms +rank = 0, subspace rotation using ScaLAPACK took 0.022 ms +rank = 0, Distributing orbital back into band + domain format took 0.082 ms +rank = 0, Subspace_Rotation used 0.120 ms + +Total time for subspace rotation: 0.121 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.144769445892 calculate fermi energy took 0.005 ms + + Chebfilt 4, in Chebyshev filtering, lambda_cutoff = 0.521024, lowerbound = -0.322645, upperbound = 40.031539 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 3.062 ms +rank = 0, Distribute orbital to block cyclic format took 0.035 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.026 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.084 ms +rank = 0, finding HY took 0.156 ms +rank = 0, distributing HY into block cyclic form took 0.033 ms +rank = 0, finding Y'*HY took 0.073 ms +Rank 0, Project_Hamiltonian used 0.396 ms +Total time for projection: 0.398 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.024 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.037 ms +rank = 0, Solve_Generalized_EigenProblem used 0.064 ms + first calculated eigval = -0.224162077988116 + last calculated eigval = 0.401258625140385 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22416207798812 +lambda[ 2] = 0.07451049948355 +lambda[ 3] = 0.07814228705236 +lambda[ 4] = 0.08310351896450 +lambda[ 5] = 0.12382057005342 +lambda[ 6] = 0.12669894819011 +lambda[ 7] = 0.13011571367812 +lambda[ 8] = 0.37503726076950 +lambda[ 9] = 0.37962319290664 +lambda[ 10] = 0.38544599465850 +lambda[ 11] = 0.39194277405287 +lambda[ 12] = 0.40125862514038 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.066 ms +rank = 0, subspace rotation using ScaLAPACK took 0.021 ms +rank = 0, Distributing orbital back into band + domain format took 0.031 ms +rank = 0, Subspace_Rotation used 0.061 ms + +Total time for subspace rotation: 0.062 ms +collect_all_lambda took: 0.000 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.128437318811 calculate fermi energy took 0.005 ms +rank = 0, --- Calculate rho: sum over local bands took 0.005 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.190 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.005 ms +rank = 0, Calculating density and magnetization took 15.796 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.007 ms +rank = 0, Transfering density and magnetization took 0.008 ms +Etot = -9.049616943849 +Eband = 0.525269278327 +E1 = 2.878157728275 +E2 = -0.086251145087 +E3 = -4.369443240660 +Exc = -4.408367173176 +Esc = -12.498732238396 +Entropy = -0.001638924625 +dE = 0.000e+00, dEband = 1.313e-01 +rank = 0, Calculating/Estimating energy took 0.022 ms, Etot = -9.049616944, dEtot = 2.262e+00, dEband = 1.313e-01 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.9133205790785, which took 0.003 ms + +iter_count = 30, r_2norm = 2.354e-04, tol*||rhs|| = 2.378e-04 + +Anderson update took 0.200 ms, out of which F'*F took 0.124 ms; b-Ax took 0.643 ms, out of which Lap took 0.626 ms +rank = 0, Mixing (+ precond) took 1.060 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000057741659, int_rho = 12.00000057741659, int_b + int_rho = -1.776e-15, checking this took 0.002 ms +2-norm of RHS = 37.1107641172190, which took 0.003 ms + +iter_count = 42, r_2norm = 2.083e-04, tol*||rhs|| = 3.711e-04 + +Anderson update took 0.270 ms, out of which F'*F took 0.156 ms; b-Ax took 0.861 ms, out of which Lap took 0.842 ms +Solving Poisson took 1.304 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.007 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.007 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.027 ms + +This SCF took 18.467 ms, scf error = 2.019e-01 +------------- +SCF iter 2 +------------- + + Chebfilt 5, in Chebyshev filtering, lambda_cutoff = 0.501259, lowerbound = -0.224162, upperbound = 40.031539 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 3.241 ms +rank = 0, Distribute orbital to block cyclic format took 0.046 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.025 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.080 ms +rank = 0, finding HY took 0.155 ms +rank = 0, distributing HY into block cyclic form took 0.052 ms +rank = 0, finding Y'*HY took 0.023 ms +Rank 0, Project_Hamiltonian used 0.324 ms +Total time for projection: 0.325 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.022 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.039 ms +rank = 0, Solve_Generalized_EigenProblem used 0.073 ms + first calculated eigval = -0.221365527501446 + last calculated eigval = 0.396800706478432 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22136552750145 +lambda[ 2] = 0.07846677932877 +lambda[ 3] = 0.07947522242866 +lambda[ 4] = 0.08218083574175 +lambda[ 5] = 0.12071326265083 +lambda[ 6] = 0.12771285398318 +lambda[ 7] = 0.13447257098302 +lambda[ 8] = 0.37489065852454 +lambda[ 9] = 0.37934231175416 +lambda[ 10] = 0.38399603346171 +lambda[ 11] = 0.39568358517350 +lambda[ 12] = 0.39680070647843 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.076 ms +rank = 0, subspace rotation using ScaLAPACK took 0.020 ms +rank = 0, Distributing orbital back into band + domain format took 0.063 ms +rank = 0, Subspace_Rotation used 0.094 ms + +Total time for subspace rotation: 0.095 ms +collect_all_lambda took: 0.000 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.131093034705 calculate fermi energy took 0.005 ms +rank = 0, --- Calculate rho: sum over local bands took 0.005 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.014 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.005 ms +rank = 0, Calculating density and magnetization took 3.804 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.005 ms +rank = 0, Transfering density and magnetization took 0.012 ms +Etot = -9.057322367577 +Eband = 0.534742027166 +E1 = 2.978690433001 +E2 = 0.045902370497 +E3 = -4.360147133435 +Exc = -4.385785401320 +Esc = -12.498732238396 +Entropy = -0.000481950965 +dE = 0.000e+00, dEband = 2.368e-03 +rank = 0, Calculating/Estimating energy took 0.020 ms, Etot = -9.057322368, dEtot = 1.926e-03, dEband = 2.368e-03 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.5270009320289, which took 0.003 ms + +iter_count = 36, r_2norm = 4.602e-05, tol*||rhs|| = 1.372e-04 + +Anderson update took 0.279 ms, out of which F'*F took 0.113 ms; b-Ax took 0.954 ms, out of which Lap took 0.934 ms +rank = 0, Mixing (+ precond) took 1.498 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000057741659, int_rho = 12.00000057741658, int_b + int_rho = -3.553e-15, checking this took 0.002 ms +2-norm of RHS = 37.2411588459899, which took 0.003 ms + +iter_count = 42, r_2norm = 8.535e-05, tol*||rhs|| = 3.724e-04 + +Anderson update took 0.259 ms, out of which F'*F took 0.253 ms; b-Ax took 0.946 ms, out of which Lap took 0.923 ms +Solving Poisson took 1.383 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.006 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.003 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.024 ms + +This SCF took 7.069 ms, scf error = 2.444e-01 +------------- +SCF iter 3 +------------- + + Chebfilt 6, in Chebyshev filtering, lambda_cutoff = 0.496801, lowerbound = -0.221366, upperbound = 40.031539 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 2.974 ms +rank = 0, Distribute orbital to block cyclic format took 0.053 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.027 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.089 ms +rank = 0, finding HY took 0.177 ms +rank = 0, distributing HY into block cyclic form took 0.127 ms +rank = 0, finding Y'*HY took 0.024 ms +Rank 0, Project_Hamiltonian used 0.440 ms +Total time for projection: 0.441 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.069 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.048 ms +rank = 0, Solve_Generalized_EigenProblem used 0.139 ms + first calculated eigval = -0.221858491819563 + last calculated eigval = 0.396836806654842 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22185849181956 +lambda[ 2] = 0.07740081100119 +lambda[ 3] = 0.07904749511377 +lambda[ 4] = 0.08199616444954 +lambda[ 5] = 0.12623213603028 +lambda[ 6] = 0.12751389095296 +lambda[ 7] = 0.12778215927340 +lambda[ 8] = 0.37365000095571 +lambda[ 9] = 0.37753156724151 +lambda[ 10] = 0.38255938510598 +lambda[ 11] = 0.39108750656281 +lambda[ 12] = 0.39683680665484 +==subpsace eigenproblem: bcast eigvals took 0.001 ms +Total time for solving subspace eigenvalue problem: 0.141 ms +rank = 0, subspace rotation using ScaLAPACK took 0.021 ms +rank = 0, Distributing orbital back into band + domain format took 0.048 ms +rank = 0, Subspace_Rotation used 0.081 ms + +Total time for subspace rotation: 0.083 ms +collect_all_lambda took: 0.000 ms +Calculate Efermi locally took: 0.003 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.127925045925 calculate fermi energy took 0.005 ms +rank = 0, --- Calculate rho: sum over local bands took 0.005 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.008 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.004 ms +rank = 0, Calculating density and magnetization took 3.694 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.005 ms +rank = 0, Transfering density and magnetization took 0.006 ms +Etot = -9.042573154900 +Eband = 0.541321801610 +E1 = 2.995948493216 +E2 = 0.052542025634 +E3 = -4.352211458881 +Exc = -4.377412028419 +Esc = -12.498732238396 +Entropy = -0.003368616158 +dE = 0.000e+00, dEband = 1.645e-03 +rank = 0, Calculating/Estimating energy took 0.020 ms, Etot = -9.042573155, dEtot = 3.687e-03, dEband = 1.645e-03 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.2142999536897, which took 0.003 ms + +iter_count = 36, r_2norm = 2.298e-05, tol*||rhs|| = 5.579e-05 + +Anderson update took 0.241 ms, out of which F'*F took 0.118 ms; b-Ax took 0.772 ms, out of which Lap took 0.754 ms +rank = 0, Mixing (+ precond) took 1.258 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000057741659, int_rho = 12.00000057741658, int_b + int_rho = -5.329e-15, checking this took 0.002 ms +2-norm of RHS = 37.4069882977238, which took 0.003 ms + +iter_count = 36, r_2norm = 1.871e-04, tol*||rhs|| = 3.741e-04 + +Anderson update took 0.205 ms, out of which F'*F took 0.112 ms; b-Ax took 0.711 ms, out of which Lap took 0.691 ms +Solving Poisson took 1.275 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.009 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.004 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.119 ms + +This SCF took 6.624 ms, scf error = 6.854e-02 +------------- +SCF iter 4 +------------- + + Chebfilt 7, in Chebyshev filtering, lambda_cutoff = 0.496837, lowerbound = -0.221858, upperbound = 40.031539 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 3.168 ms +rank = 0, Distribute orbital to block cyclic format took 0.049 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.025 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.083 ms +rank = 0, finding HY took 0.173 ms +rank = 0, distributing HY into block cyclic form took 0.042 ms +rank = 0, finding Y'*HY took 0.023 ms +Rank 0, Project_Hamiltonian used 0.342 ms +Total time for projection: 0.343 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.043 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.049 ms +rank = 0, Solve_Generalized_EigenProblem used 0.109 ms + first calculated eigval = -0.222209767500699 + last calculated eigval = 0.396605607877136 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22220976750070 +lambda[ 2] = 0.07689989180268 +lambda[ 3] = 0.07900920261843 +lambda[ 4] = 0.08172674452670 +lambda[ 5] = 0.12580881645405 +lambda[ 6] = 0.12683225871382 +lambda[ 7] = 0.12791986142868 +lambda[ 8] = 0.37314936628385 +lambda[ 9] = 0.37713848156044 +lambda[ 10] = 0.38150007253708 +lambda[ 11] = 0.39135392165070 +lambda[ 12] = 0.39660560787714 +==subpsace eigenproblem: bcast eigvals took 0.001 ms +Total time for solving subspace eigenvalue problem: 0.117 ms +rank = 0, subspace rotation using ScaLAPACK took 0.022 ms +rank = 0, Distributing orbital back into band + domain format took 0.032 ms +rank = 0, Subspace_Rotation used 0.064 ms + +Total time for subspace rotation: 0.064 ms +collect_all_lambda took: 0.000 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.127639218491 calculate fermi energy took 0.005 ms +rank = 0, --- Calculate rho: sum over local bands took 0.005 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.008 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.002 ms +rank = 0, Calculating density and magnetization took 3.827 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.006 ms +rank = 0, Transfering density and magnetization took 0.007 ms +Etot = -9.042439147137 +Eband = 0.537322691785 +E1 = 3.012596129256 +E2 = 0.066864353888 +E3 = -4.348662821690 +Exc = -4.372243970647 +Esc = -12.498732238396 +Entropy = -0.003180226938 +dE = 0.000e+00, dEband = 9.998e-04 +rank = 0, Calculating/Estimating energy took 0.027 ms, Etot = -9.042439147, dEtot = 3.350e-05, dEband = 9.998e-04 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.1598309667800, which took 0.003 ms + +iter_count = 36, r_2norm = 1.070e-05, tol*||rhs|| = 4.161e-05 + +Anderson update took 0.242 ms, out of which F'*F took 0.194 ms; b-Ax took 1.055 ms, out of which Lap took 1.035 ms +rank = 0, Mixing (+ precond) took 1.622 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000057741659, int_rho = 12.00000057741658, int_b + int_rho = -5.329e-15, checking this took 0.002 ms +2-norm of RHS = 37.4506245890817, which took 0.004 ms + +iter_count = 36, r_2norm = 9.969e-05, tol*||rhs|| = 3.745e-04 + +Anderson update took 0.212 ms, out of which F'*F took 0.110 ms; b-Ax took 0.912 ms, out of which Lap took 0.892 ms +Solving Poisson took 1.282 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.006 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.004 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.022 ms + +This SCF took 7.036 ms, scf error = 7.455e-02 +------------- +SCF iter 5 +------------- + + Chebfilt 8, in Chebyshev filtering, lambda_cutoff = 0.496606, lowerbound = -0.222210, upperbound = 40.031539 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 3.082 ms +rank = 0, Distribute orbital to block cyclic format took 0.050 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.027 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.085 ms +rank = 0, finding HY took 0.155 ms +rank = 0, distributing HY into block cyclic form took 0.043 ms +rank = 0, finding Y'*HY took 0.023 ms +Rank 0, Project_Hamiltonian used 0.330 ms +Total time for projection: 0.331 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.023 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.040 ms +rank = 0, Solve_Generalized_EigenProblem used 0.066 ms + first calculated eigval = -0.222261273664604 + last calculated eigval = 0.396337091758930 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22226127366460 +lambda[ 2] = 0.07682732202908 +lambda[ 3] = 0.07899399838102 +lambda[ 4] = 0.08168916160234 +lambda[ 5] = 0.12623674015733 +lambda[ 6] = 0.12671881556289 +lambda[ 7] = 0.12744591084108 +lambda[ 8] = 0.37234259631947 +lambda[ 9] = 0.37682937018958 +lambda[ 10] = 0.38068242867117 +lambda[ 11] = 0.39115512229321 +lambda[ 12] = 0.39633709175893 +==subpsace eigenproblem: bcast eigvals took 0.001 ms +Total time for solving subspace eigenvalue problem: 0.068 ms +rank = 0, subspace rotation using ScaLAPACK took 0.020 ms +rank = 0, Distributing orbital back into band + domain format took 0.028 ms +rank = 0, Subspace_Rotation used 0.050 ms + +Total time for subspace rotation: 0.051 ms +collect_all_lambda took: 0.000 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.127500402564 calculate fermi energy took 0.005 ms +rank = 0, --- Calculate rho: sum over local bands took 0.005 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.007 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.005 ms +rank = 0, Calculating density and magnetization took 3.582 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.005 ms +rank = 0, Transfering density and magnetization took 0.006 ms +Etot = -9.042135277151 +Eband = 0.537359186516 +E1 = 3.016571677588 +E2 = 0.070786791091 +E3 = -4.348089087946 +Exc = -4.371176609354 +Esc = -12.498732238396 +Entropy = -0.003459590360 +dE = 0.000e+00, dEband = 9.124e-06 +rank = 0, Calculating/Estimating energy took 0.025 ms, Etot = -9.042135277, dEtot = 7.597e-05, dEband = 9.124e-06 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0330809262053, which took 0.004 ms + +iter_count = 36, r_2norm = 4.649e-06, tol*||rhs|| = 8.612e-06 + +Anderson update took 0.244 ms, out of which F'*F took 0.113 ms; b-Ax took 0.859 ms, out of which Lap took 0.840 ms +rank = 0, Mixing (+ precond) took 1.465 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000057741659, int_rho = 12.00000057741658, int_b + int_rho = -5.329e-15, checking this took 0.002 ms +2-norm of RHS = 37.5409453512153, which took 0.003 ms + +iter_count = 36, r_2norm = 7.631e-05, tol*||rhs|| = 3.754e-04 + +Anderson update took 0.201 ms, out of which F'*F took 0.111 ms; b-Ax took 0.753 ms, out of which Lap took 0.735 ms +Solving Poisson took 1.120 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.058 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.004 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.536 ms + +This SCF took 7.044 ms, scf error = 5.258e-02 +------------- +SCF iter 6 +------------- + + Chebfilt 9, in Chebyshev filtering, lambda_cutoff = 0.496337, lowerbound = -0.222261, upperbound = 40.031539 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 3.057 ms +rank = 0, Distribute orbital to block cyclic format took 0.046 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.026 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.090 ms +rank = 0, finding HY took 0.173 ms +rank = 0, distributing HY into block cyclic form took 0.058 ms +rank = 0, finding Y'*HY took 0.023 ms +Rank 0, Project_Hamiltonian used 0.367 ms +Total time for projection: 0.368 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.020 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.038 ms +rank = 0, Solve_Generalized_EigenProblem used 0.066 ms + first calculated eigval = -0.222388247435974 + last calculated eigval = 0.396201969898243 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22238824743597 +lambda[ 2] = 0.07658981228758 +lambda[ 3] = 0.07901117628103 +lambda[ 4] = 0.08157783464517 +lambda[ 5] = 0.12624632107270 +lambda[ 6] = 0.12646229747098 +lambda[ 7] = 0.12735749764638 +lambda[ 8] = 0.37207401559703 +lambda[ 9] = 0.37634804073608 +lambda[ 10] = 0.38000800995965 +lambda[ 11] = 0.39087566539086 +lambda[ 12] = 0.39620196989824 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.068 ms +rank = 0, subspace rotation using ScaLAPACK took 0.020 ms +rank = 0, Distributing orbital back into band + domain format took 0.029 ms +rank = 0, Subspace_Rotation used 0.066 ms + +Total time for subspace rotation: 0.067 ms +collect_all_lambda took: 0.000 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.127383687340 calculate fermi energy took 0.005 ms +rank = 0, --- Calculate rho: sum over local bands took 0.005 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.007 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.003 ms +rank = 0, Calculating density and magnetization took 3.609 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.005 ms +rank = 0, Transfering density and magnetization took 0.006 ms +Etot = -9.041948956510 +Eband = 0.536006203751 +E1 = 3.025081239537 +E2 = 0.078766941605 +E3 = -4.346684254176 +Exc = -4.368758010549 +Esc = -12.498732238396 +Entropy = -0.003463463424 +dE = 0.000e+00, dEband = 3.382e-04 +rank = 0, Calculating/Estimating energy took 0.019 ms, Etot = -9.041948957, dEtot = 4.658e-05, dEband = 3.382e-04 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0243987067522, which took 0.003 ms + +iter_count = 36, r_2norm = 1.868e-06, tol*||rhs|| = 6.352e-06 + +Anderson update took 0.206 ms, out of which F'*F took 0.115 ms; b-Ax took 0.754 ms, out of which Lap took 0.734 ms +rank = 0, Mixing (+ precond) took 1.324 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000057741659, int_rho = 12.00000057741658, int_b + int_rho = -5.329e-15, checking this took 0.002 ms +2-norm of RHS = 37.5424186499050, which took 0.003 ms + +iter_count = 30, r_2norm = 9.088e-05, tol*||rhs|| = 3.754e-04 + +Anderson update took 0.172 ms, out of which F'*F took 0.092 ms; b-Ax took 0.692 ms, out of which Lap took 0.676 ms +Solving Poisson took 1.083 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.066 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.004 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.134 ms + +This SCF took 6.522 ms, scf error = 2.541e-02 +------------- +SCF iter 7 +------------- + + Chebfilt 10, in Chebyshev filtering, lambda_cutoff = 0.496202, lowerbound = -0.222388, upperbound = 40.031539 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 3.703 ms +rank = 0, Distribute orbital to block cyclic format took 0.083 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.029 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.136 ms +rank = 0, finding HY took 0.159 ms +rank = 0, distributing HY into block cyclic form took 0.077 ms +rank = 0, finding Y'*HY took 0.026 ms +Rank 0, Project_Hamiltonian used 0.455 ms +Total time for projection: 0.456 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.069 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.052 ms +rank = 0, Solve_Generalized_EigenProblem used 0.132 ms + first calculated eigval = -0.222362020875021 + last calculated eigval = 0.396133006271462 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22236202087502 +lambda[ 2] = 0.07663294893252 +lambda[ 3] = 0.07901498480761 +lambda[ 4] = 0.08159604712446 +lambda[ 5] = 0.12652416351832 +lambda[ 6] = 0.12654721017028 +lambda[ 7] = 0.12703861779615 +lambda[ 8] = 0.37180721225929 +lambda[ 9] = 0.37614683923605 +lambda[ 10] = 0.37966899844202 +lambda[ 11] = 0.39091190111866 +lambda[ 12] = 0.39613300627146 +==subpsace eigenproblem: bcast eigvals took 0.001 ms +Total time for solving subspace eigenvalue problem: 0.135 ms +rank = 0, subspace rotation using ScaLAPACK took 0.022 ms +rank = 0, Distributing orbital back into band + domain format took 0.136 ms +rank = 0, Subspace_Rotation used 0.163 ms + +Total time for subspace rotation: 0.164 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.003 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.127371146313 calculate fermi energy took 0.006 ms +rank = 0, --- Calculate rho: sum over local bands took 0.005 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.014 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.002 ms +rank = 0, Calculating density and magnetization took 4.520 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.007 ms +rank = 0, Transfering density and magnetization took 0.013 ms +Etot = -9.041899164912 +Eband = 0.536496684227 +E1 = 3.024971025618 +E2 = 0.079016118462 +E3 = -4.346824163011 +Exc = -4.368854912738 +Esc = -12.498732238396 +Entropy = -0.003587768172 +dE = 0.000e+00, dEband = 1.226e-04 +rank = 0, Calculating/Estimating energy took 0.026 ms, Etot = -9.041899165, dEtot = 1.245e-05, dEband = 1.226e-04 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0116509303731, which took 0.003 ms + +iter_count = 36, r_2norm = 1.140e-06, tol*||rhs|| = 3.033e-06 + +Anderson update took 0.221 ms, out of which F'*F took 0.130 ms; b-Ax took 0.792 ms, out of which Lap took 0.773 ms +rank = 0, Mixing (+ precond) took 1.302 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000057741659, int_rho = 12.00000057741659, int_b + int_rho = -1.776e-15, checking this took 0.002 ms +2-norm of RHS = 37.5486893553425, which took 0.003 ms + +iter_count = 24, r_2norm = 2.293e-04, tol*||rhs|| = 3.755e-04 + +Anderson update took 0.150 ms, out of which F'*F took 0.075 ms; b-Ax took 0.479 ms, out of which Lap took 0.467 ms +Solving Poisson took 0.754 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.008 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.005 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.069 ms + +This SCF took 6.940 ms, scf error = 3.460e-03 +------------- +SCF iter 8 +------------- + + Chebfilt 11, in Chebyshev filtering, lambda_cutoff = 0.496133, lowerbound = -0.222362, upperbound = 40.031539 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 2.881 ms +rank = 0, Distribute orbital to block cyclic format took 0.040 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.025 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.079 ms +rank = 0, finding HY took 0.155 ms +rank = 0, distributing HY into block cyclic form took 0.043 ms +rank = 0, finding Y'*HY took 0.026 ms +Rank 0, Project_Hamiltonian used 0.403 ms +Total time for projection: 0.404 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.042 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.062 ms +rank = 0, Solve_Generalized_EigenProblem used 0.138 ms + first calculated eigval = -0.222363504960982 + last calculated eigval = 0.395944091905961 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22236350496098 +lambda[ 2] = 0.07663435296759 +lambda[ 3] = 0.07901042362010 +lambda[ 4] = 0.08158864488689 +lambda[ 5] = 0.12636029218602 +lambda[ 6] = 0.12663296435453 +lambda[ 7] = 0.12710715378382 +lambda[ 8] = 0.37156500536979 +lambda[ 9] = 0.37593992171540 +lambda[ 10] = 0.37936423625739 +lambda[ 11] = 0.39079751035265 +lambda[ 12] = 0.39594409190596 +==subpsace eigenproblem: bcast eigvals took 0.001 ms +Total time for solving subspace eigenvalue problem: 0.140 ms +rank = 0, subspace rotation using ScaLAPACK took 0.021 ms +rank = 0, Distributing orbital back into band + domain format took 0.033 ms +rank = 0, Subspace_Rotation used 0.074 ms + +Total time for subspace rotation: 0.075 ms +collect_all_lambda took: 0.000 ms +Calculate Efermi locally took: 0.003 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.127374773534 calculate fermi energy took 0.006 ms +rank = 0, --- Calculate rho: sum over local bands took 0.005 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.008 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.002 ms +rank = 0, Calculating density and magnetization took 3.555 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.005 ms +rank = 0, Transfering density and magnetization took 0.010 ms +Etot = -9.041908102053 +Eband = 0.536406466393 +E1 = 3.025490221855 +E2 = 0.079566415863 +E3 = -4.346736318895 +Exc = -4.368681049954 +Esc = -12.498732238396 +Entropy = -0.003561404984 +dE = 0.000e+00, dEband = 2.255e-05 +rank = 0, Calculating/Estimating energy took 0.024 ms, Etot = -9.041908102, dEtot = 2.234e-06, dEband = 2.255e-05 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0051635354675, which took 0.003 ms + +iter_count = 36, r_2norm = 4.186e-07, tol*||rhs|| = 1.344e-06 + +Anderson update took 0.206 ms, out of which F'*F took 0.131 ms; b-Ax took 0.830 ms, out of which Lap took 0.810 ms +rank = 0, Mixing (+ precond) took 1.314 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000057741659, int_rho = 12.00000057741658, int_b + int_rho = -1.066e-14, checking this took 0.002 ms +2-norm of RHS = 37.5510965578188, which took 0.003 ms + +iter_count = 24, r_2norm = 1.611e-04, tol*||rhs|| = 3.755e-04 + +Anderson update took 0.185 ms, out of which F'*F took 0.074 ms; b-Ax took 0.479 ms, out of which Lap took 0.466 ms +Solving Poisson took 0.780 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.006 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.003 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.019 ms + +This SCF took 5.938 ms, scf error = 8.484e-03 +------------- +SCF iter 9 +------------- + + Chebfilt 12, in Chebyshev filtering, lambda_cutoff = 0.495944, lowerbound = -0.222364, upperbound = 40.031539 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 3.000 ms +rank = 0, Distribute orbital to block cyclic format took 0.045 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.028 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.082 ms +rank = 0, finding HY took 0.198 ms +rank = 0, distributing HY into block cyclic form took 0.042 ms +rank = 0, finding Y'*HY took 0.025 ms +Rank 0, Project_Hamiltonian used 0.369 ms +Total time for projection: 0.370 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.056 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.046 ms +rank = 0, Solve_Generalized_EigenProblem used 0.122 ms + first calculated eigval = -0.222363169580716 + last calculated eigval = 0.395916871205382 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22236316958072 +lambda[ 2] = 0.07663797500810 +lambda[ 3] = 0.07900670836280 +lambda[ 4] = 0.08158777219630 +lambda[ 5] = 0.12642788710983 +lambda[ 6] = 0.12654287495302 +lambda[ 7] = 0.12712663047989 +lambda[ 8] = 0.37139703064120 +lambda[ 9] = 0.37578026060687 +lambda[ 10] = 0.37910472821458 +lambda[ 11] = 0.39071374836767 +lambda[ 12] = 0.39591687120538 +==subpsace eigenproblem: bcast eigvals took 0.001 ms +Total time for solving subspace eigenvalue problem: 0.126 ms +rank = 0, subspace rotation using ScaLAPACK took 0.023 ms +rank = 0, Distributing orbital back into band + domain format took 0.032 ms +rank = 0, Subspace_Rotation used 0.090 ms + +Total time for subspace rotation: 0.091 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.127372944994 calculate fermi energy took 0.005 ms +rank = 0, --- Calculate rho: sum over local bands took 0.004 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.008 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.002 ms +rank = 0, Calculating density and magnetization took 3.650 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.005 ms +rank = 0, Transfering density and magnetization took 0.010 ms +Etot = -9.041903449088 +Eband = 0.536401265332 +E1 = 3.025680842942 +E2 = 0.079781773239 +E3 = -4.346712335685 +Exc = -4.368622807269 +Esc = -12.498732238396 +Entropy = -0.003561074143 +dE = 0.000e+00, dEband = 1.300e-06 +rank = 0, Calculating/Estimating energy took 0.026 ms, Etot = -9.041903449, dEtot = 1.163e-06, dEband = 1.300e-06 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0011154869758, which took 0.003 ms + +iter_count = 36, r_2norm = 1.414e-07, tol*||rhs|| = 2.904e-07 + +Anderson update took 0.256 ms, out of which F'*F took 0.113 ms; b-Ax took 0.792 ms, out of which Lap took 0.772 ms +rank = 0, Mixing (+ precond) took 1.335 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000057741659, int_rho = 12.00000057741659, int_b + int_rho = -1.776e-15, checking this took 0.002 ms +2-norm of RHS = 37.5508796213566, which took 0.003 ms + +iter_count = 24, r_2norm = 1.368e-04, tol*||rhs|| = 3.755e-04 + +Anderson update took 0.150 ms, out of which F'*F took 0.123 ms; b-Ax took 0.665 ms, out of which Lap took 0.652 ms +Solving Poisson took 0.942 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.006 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.004 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.025 ms + +This SCF took 6.226 ms, scf error = 6.046e-03 +------------- +SCF iter 10 +------------- + + Chebfilt 13, in Chebyshev filtering, lambda_cutoff = 0.495917, lowerbound = -0.222363, upperbound = 40.031539 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 3.352 ms +rank = 0, Distribute orbital to block cyclic format took 0.071 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.026 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.101 ms +rank = 0, finding HY took 0.177 ms +rank = 0, distributing HY into block cyclic form took 0.049 ms +rank = 0, finding Y'*HY took 0.024 ms +Rank 0, Project_Hamiltonian used 0.375 ms +Total time for projection: 0.377 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.025 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.050 ms +rank = 0, Solve_Generalized_EigenProblem used 0.115 ms + first calculated eigval = -0.222354350044407 + last calculated eigval = 0.395829223447137 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22235435004441 +lambda[ 2] = 0.07665215478554 +lambda[ 3] = 0.07900901681554 +lambda[ 4] = 0.08159471803644 +lambda[ 5] = 0.12649130808473 +lambda[ 6] = 0.12658215776812 +lambda[ 7] = 0.12703867447562 +lambda[ 8] = 0.37128064905936 +lambda[ 9] = 0.37567031639453 +lambda[ 10] = 0.37893882648189 +lambda[ 11] = 0.39069865539692 +lambda[ 12] = 0.39582922344714 +==subpsace eigenproblem: bcast eigvals took 0.001 ms +Total time for solving subspace eigenvalue problem: 0.118 ms +rank = 0, subspace rotation using ScaLAPACK took 0.022 ms +rank = 0, Distributing orbital back into band + domain format took 0.031 ms +rank = 0, Subspace_Rotation used 0.061 ms + +Total time for subspace rotation: 0.061 ms +collect_all_lambda took: 0.000 ms +Calculate Efermi locally took: 0.003 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.127372092182 calculate fermi energy took 0.005 ms +rank = 0, --- Calculate rho: sum over local bands took 0.005 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.009 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.004 ms +rank = 0, Calculating density and magnetization took 3.973 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.006 ms +rank = 0, Transfering density and magnetization took 0.007 ms +Etot = -9.041895898287 +Eband = 0.536537410001 +E1 = 3.025582747156 +E2 = 0.079795319032 +E3 = -4.346771043125 +Exc = -4.368672387287 +Esc = -12.498732238396 +Entropy = -0.003587153854 +dE = 0.000e+00, dEband = 3.404e-05 +rank = 0, Calculating/Estimating energy took 0.020 ms, Etot = -9.041895898, dEtot = 1.888e-06, dEband = 3.404e-05 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0003211400356, which took 0.003 ms + +iter_count = 36, r_2norm = 4.197e-08, tol*||rhs|| = 8.360e-08 + +Anderson update took 0.276 ms, out of which F'*F took 0.114 ms; b-Ax took 0.757 ms, out of which Lap took 0.739 ms +rank = 0, Mixing (+ precond) took 1.333 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000057741659, int_rho = 12.00000057741659, int_b + int_rho = -1.776e-15, checking this took 0.002 ms +2-norm of RHS = 37.5512296626141, which took 0.003 ms + +iter_count = 12, r_2norm = 2.699e-04, tol*||rhs|| = 3.755e-04 + +Anderson update took 0.068 ms, out of which F'*F took 0.037 ms; b-Ax took 0.233 ms, out of which Lap took 0.226 ms +Solving Poisson took 0.488 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.007 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.006 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.028 ms + +This SCF took 6.161 ms, scf error = 1.915e-03 +------------- +SCF iter 11 +------------- + + Chebfilt 14, in Chebyshev filtering, lambda_cutoff = 0.495829, lowerbound = -0.222354, upperbound = 40.031539 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 3.070 ms +rank = 0, Distribute orbital to block cyclic format took 0.060 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.027 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.104 ms +rank = 0, finding HY took 0.191 ms +rank = 0, distributing HY into block cyclic form took 0.046 ms +rank = 0, finding Y'*HY took 0.023 ms +Rank 0, Project_Hamiltonian used 0.378 ms +Total time for projection: 0.379 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.024 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.043 ms +rank = 0, Solve_Generalized_EigenProblem used 0.135 ms + first calculated eigval = -0.222356679860067 + last calculated eigval = 0.395746995228238 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22235667986007 +lambda[ 2] = 0.07664807047473 +lambda[ 3] = 0.07900882384322 +lambda[ 4] = 0.08159272756289 +lambda[ 5] = 0.12647650487611 +lambda[ 6] = 0.12657197553243 +lambda[ 7] = 0.12705909487432 +lambda[ 8] = 0.37118154106763 +lambda[ 9] = 0.37557304637575 +lambda[ 10] = 0.37878765984855 +lambda[ 11] = 0.39062968040405 +lambda[ 12] = 0.39574699522824 +==subpsace eigenproblem: bcast eigvals took 0.001 ms +Total time for solving subspace eigenvalue problem: 0.196 ms +rank = 0, subspace rotation using ScaLAPACK took 0.022 ms +rank = 0, Distributing orbital back into band + domain format took 0.031 ms +rank = 0, Subspace_Rotation used 0.068 ms + +Total time for subspace rotation: 0.069 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.127371811651 calculate fermi energy took 0.005 ms +rank = 0, --- Calculate rho: sum over local bands took 0.005 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.008 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.004 ms +rank = 0, Calculating density and magnetization took 3.763 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.005 ms +rank = 0, Transfering density and magnetization took 0.007 ms +Etot = -9.041897494954 +Eband = 0.536503034955 +E1 = 3.025630111758 +E2 = 0.079818151424 +E3 = -4.346752187192 +Exc = -4.368650856321 +Esc = -12.498732238396 +Entropy = -0.003581582717 +dE = 0.000e+00, dEband = 8.594e-06 +rank = 0, Calculating/Estimating energy took 0.060 ms, Etot = -9.041897495, dEtot = 3.992e-07, dEband = 8.594e-06 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0001129044956, which took 0.003 ms + +iter_count = 36, r_2norm = 8.855e-09, tol*||rhs|| = 2.939e-08 + +Anderson update took 0.208 ms, out of which F'*F took 0.118 ms; b-Ax took 0.744 ms, out of which Lap took 0.724 ms +rank = 0, Mixing (+ precond) took 1.349 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000057741659, int_rho = 12.00000057741658, int_b + int_rho = -8.882e-15, checking this took 0.002 ms +2-norm of RHS = 37.5511967700755, which took 0.003 ms + +iter_count = 12, r_2norm = 8.180e-05, tol*||rhs|| = 3.755e-04 + +Anderson update took 0.089 ms, out of which F'*F took 0.038 ms; b-Ax took 0.399 ms, out of which Lap took 0.392 ms +Solving Poisson took 0.582 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.006 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.003 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.031 ms + +This SCF took 6.114 ms, scf error = 5.961e-05 +The last 12 occupations of kpoints #1 are (Nelectron = 12): +lambda[ 1] = -0.22235667986007, occ[ 1] = 2.00000000000000 +lambda[ 2] = 0.07664807047473, occ[ 2] = 2.00000000000000 +lambda[ 3] = 0.07900882384322, occ[ 3] = 2.00000000000000 +lambda[ 4] = 0.08159272756289, occ[ 4] = 2.00000000000000 +lambda[ 5] = 0.12647650487611, occ[ 5] = 1.43916235458321 +lambda[ 6] = 0.12657197553243, occ[ 6] = 1.39772802707737 +lambda[ 7] = 0.12705909487432, occ[ 7] = 1.16311019575800 +lambda[ 8] = 0.37118154106763, occ[ 8] = 0.00000000000000 +lambda[ 9] = 0.37557304637575, occ[ 9] = 0.00000000000000 +lambda[ 10] = 0.37878765984855, occ[ 10] = 0.00000000000000 +lambda[ 11] = 0.39062968040405, occ[ 11] = 0.00000000000000 +lambda[ 12] = 0.39574699522824, occ[ 12] = 0.00000000000000 + +k = [0.000, 0.000, 0.000] +Occupation of state 11 (90%) = 0.000000000000000. +Occupation of state 12 (100%) = 0.000000000000000. +Start calculating local components of forces ... +time for sorting and interpolate pseudopotential: 0.284 ms, time for Allreduce/Reduce: 0.002 ms +Time for calculating local force components: 3.412 ms +Start Calculating nonlocal forces +force_nloc = + -0.01339395357096 0.00881156221674 -0.02125183361540 + -0.02530016180937 -0.02673678447639 0.03568182250828 + 0.01362113750877 0.01614268571904 0.01650198330705 + 0.02356612476368 0.00317118791167 -0.02964633946813 +force_loc = + 0.00534236377470 -0.00363762318850 0.00850320522004 + 0.01093775757692 0.01375721941091 -0.01749733351704 + -0.00443333301433 -0.00715638635360 -0.00609975573076 + -0.00987768630860 -0.00440915752380 0.01376260365570 +Time for calculating nonlocal force components: 0.261 ms +forces_xc: + 0.00172781543410 -0.00105062634988 0.00298898451158 + 0.00316605507416 0.00354124874092 -0.00446217053861 + -0.00203002835469 -0.00217455800661 -0.00227228157995 + -0.00331572441294 -0.00025529279705 0.00378179625595 +Time for calculating XC forces components: 9.851 ms + Cartesian force = + -0.00632636602752 0.00412244385250 -0.00975731413596 + -0.01119894082366 -0.00943918515042 0.01372464820045 + 0.00715518447439 0.00681087253297 0.00813227574416 + 0.01037012237678 -0.00149413123505 -0.01209960980865 +Start calculating exchange-correlation components of stress ... +Start calculating NLCC exchange-correlation components of stress ... +time for sorting and interpolate pseudopotential: 0.634 ms, time for Allreduce/Reduce: 0.002 ms +NLCC XC contribution to stress (GPa): + 79.457005066566978 0.049304146714888 -0.061768401127049 + 0.049304146714888 79.400837913761748 -0.026213012926205 + -0.061768401127049 -0.026213012926205 79.512547991734181 + +XC contribution to stress (GPa): + 78.372798756014461 0.047289239381302 -0.059546598115439 + 0.047289239381302 78.323088039772188 -0.027098310391613 + -0.059546598115439 -0.027098310391613 78.425045099016174 +Time for calculating exchange-correlation stress components: 10.025 ms +Start calculating local components of stress ... +time for sorting and interpolate pseudopotential: 0.594 ms, time for Allreduce/Reduce: 0.004 ms + +Electrostatics contribution to stress (GPa): + 164.278985928309538 -0.281394251146667 0.543684713123253 + -0.281394251146667 163.553246445010757 0.261640731606248 + 0.543684713123253 0.261640731606248 166.398854563105431 +Time for calculating local stress components: 13.239 ms +Start calculating stress contributions from kinetic and nonlocal psp. + +Non-local contribution to stress (GPa): + -91.942655337655339 -0.324614178507230 0.362402184377443 + -0.324614178507230 -91.333521126848566 0.157785542950232 + 0.362402184377443 0.157785542950232 -92.862554614419082 + +Kinetic contribution to stress (GPa): + -163.652395774141553 -0.171329893017304 0.157732275918981 + -0.171329893017304 -164.519278689396941 0.201996820171280 + 0.157732275918981 0.201996820171280 -160.213894678170050 +Time for calculating nonlocal+kinetic stress components: 0.593 ms + +Electronic contribution to stress (GPa): + -12.943266427472889 -0.730049083289899 1.004272575304239 + -0.730049083289899 -13.976465331462579 0.594324784336147 + 1.004272575304239 0.594324784336147 -8.252549630467524 +@Driver mode: single point #0, Total energy: -9.041897 +@Driver mode: total energy in eV unit: -246.042565 +@Driver mode: get raw header STATUS +@Driver mode: Sending message to socket: HAVEDATA ### +@Driver mode: get raw header GETFORCE +SPARC's electronic stress information is (Ha/Bohr^3): -0.000440 -0.000025 0.000034 -0.000475 0.000020 -0.000280 +Virial matrix is (Ha): 0.197219 0.011124 -0.015302 + 0.011124 0.212962 -0.009056 + -0.015302 -0.009056 0.125745 +@Driver mode: Sending message to socket: FORCEREADY ### +@Driver mode: get raw header STATUS l?Е +@Driver mode: Sending message to socket: READY ### +@Driver mode: get raw header POSDATA +Starting socket communication +Received from socket the following position data: +natoms: 4 +cell: 7.729925 0.000000 0.000000 + 0.000000 7.729925 0.000000 + 0.000000 0.000000 7.729925 +inverse cell 0.129367 0.000000 0.000000 + 0.000000 0.129367 0.000000 + 0.000000 0.000000 0.129367 + + +CELL_TYP: 0 + +[k1_red,k2_red,k3_red] = 0.0000 0.0000 0.0000 +After symmetry reduction, Nkpts_sym = 1 +k1[ 0]: 0.0000, k2[ 0]: 0.0000, k3[ 0]: 0.0000, kptwt[ 0]: 1.000 +Rbmax_x = 15.153283, Rbmax_y = 15.153283, Rbmax_z = 15.153283 +rlen_ex = 74088, nxp = 42, nyp = 42, nzp = 42 +time spent on qsort: 0.075 ms. +time spent on vectorized spline interp: 0.312 ms. +Z = 3,rb_x = 8.556642,rb_y = 8.556642,rb_z = 8.556642,error = 1.847E-09,Bint = -3.0000000018471 +Z = 3,rb_x = 5.258321,rb_y = 5.258321,rb_z = 5.258321,error = 7.847E-06,Bint = -3.0000078470017 +Z = 3,rb_x = 6.907481,rb_y = 6.907481,rb_z = 6.907481,error = 6.987E-07,Bint = -2.9999993012790 +Z = 3,rb_x = 6.082901,rb_y = 6.082901,rb_z = 6.082901,error = 1.592E-05,Bint = -2.9999840779604 +Z = 3,rb_x = 6.495191,rb_y = 6.495191,rb_z = 6.495191,error = 3.899E-06,Bint = -3.0000038986282 +dx = 0.515328, dy = 0.515328, dz = 0.515328, Ncube_x = 14, Ncube_y = 14, Ncube_z = 14 +ityp = 0, converged in 5 iters, err_cur = 6.99E-07, TOL = 1.00E-06, rb = {6.907481, 6.907481, 6.907481}, after proj to grid rb = {7.214596, 7.214596, 7.214596} +time for finding rb using bisection: 0.229 ms. +SocketSCFCOUNT is 2 +Start ground-state calculation. + +Computing nearest neighbor distance (5.468 Bohr) takes 0.000 ms + +WARNING: REFERENCE_CUFOFF (0.500000 Bohr) < MESH_SPACING (dx 0.515328 Bohr, dy 0.515328 Bohr, dz 0.515328 Bohr) in SCF#2 +Calculating electron density ... +Finding atoms that influence the local process domain ... + +Finding influencing atoms took 0.004 ms +Calculating pseudocharge density ... +the global sum of int_b = -12.0000003885626, sum_int_rho = 11.6704605687268 +PosCharge = 12.000000388563, NegCharge = -11.670460568727, scal_fac = 1.028237087808 +After scaling, int_rho = 12.0000003885626, PosCharge + NegCharge - NetCharge = 7.105e-15 +--Calculate Vref took 0.374 ms +--Calculate rho_guess took 1.939 ms + + integral of b = -12.0000003885626, + int{b} + Nelectron + NetCharge = -3.886e-07, + Esc = -12.4987259599314, + MPI_Allreduce took 0.011 ms + +Calculating b & b_ref took 4.897 ms +Finding atoms that has nonlocal influence on the local process domain ... +rank = 0, time for nonlocal influencing atoms: 0.018 ms + +Finding nonlocal influencing atoms in psi-domain took 0.022 ms +Calculate nonlocal projectors ... +rank = 0, Time for spherical harmonics: 0.020 ms + +Calculating nonlocal projectors in psi-domain took 0.073 ms +Finding atoms that has nonlocal influence on the local process domain ... +rank = 0, time for nonlocal influencing atoms: 0.011 ms + +Finding nonlocal influencing atoms in kptcomm_topo took 0.013 ms +Calculate nonlocal projectors ... +rank = 0, Time for spherical harmonics: 0.012 ms + +Calculating nonlocal projectors in kptcomm_topo took 0.066 ms +Initializing Kohn-Sham orbitals ... +Initializing electron density ... +Start SCF calculation ... +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000038856258, int_rho = 12.00000038856259, int_b + int_rho = 1.421e-14, checking this took 0.006 ms +2-norm of RHS = 37.1351777780550, which took 0.003 ms + +iter_count = 54, r_2norm = 2.784e-04, tol*||rhs|| = 3.714e-04 + +Anderson update took 0.432 ms, out of which F'*F took 0.206 ms; b-Ax took 1.734 ms, out of which Lap took 1.705 ms +Solving Poisson took 2.451 ms +rank = 0, XC calculation took 0.268 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.008 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.010 ms +rank = 0, Veff calculation and Bcast (non-blocking) took 0.029 ms +------------- +SCF iter 1 +------------- + +Time for setting up initial guess for Lanczos: 0.046 ms + +Start Lanczos algorithm ... +Wait for veff to be bcasted took 0.000 ms +rank = 0, One H*x took 0.036 ms + Lanczos iter 13, eigmin = -0.236399516, eigmax = 38.871349888, err_eigmin = 1.432e-03, err_eigmax = 8.155e-03, taking 0.638 ms. +rank = 0, Lanczos took 0.648 ms, eigmin = -0.236399515935, eigmax = 39.260063387316 + + Chebfilt 1, in Chebyshev filtering, lambda_cutoff = 0.495747, lowerbound = -0.336400, upperbound = 39.260063 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 2.813 ms +rank = 0, Distribute orbital to block cyclic format took 0.054 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.027 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.099 ms +rank = 0, finding HY took 0.216 ms +rank = 0, distributing HY into block cyclic form took 0.063 ms +rank = 0, finding Y'*HY took 0.058 ms +Rank 0, Project_Hamiltonian used 0.499 ms +Total time for projection: 0.502 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.029 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.077 ms +rank = 0, Solve_Generalized_EigenProblem used 0.120 ms + first calculated eigval = -0.240021801323335 + last calculated eigval = 0.409704867034615 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.24002180132334 +lambda[ 2] = 0.05459485437607 +lambda[ 3] = 0.05818650128635 +lambda[ 4] = 0.06714352372124 +lambda[ 5] = 0.10584544945996 +lambda[ 6] = 0.11266129959039 +lambda[ 7] = 0.11782795003363 +lambda[ 8] = 0.35148685266588 +lambda[ 9] = 0.36393914863458 +lambda[ 10] = 0.37230646694063 +lambda[ 11] = 0.38588023459061 +lambda[ 12] = 0.40970486703461 +==subpsace eigenproblem: bcast eigvals took 0.001 ms +Total time for solving subspace eigenvalue problem: 0.123 ms +rank = 0, subspace rotation using ScaLAPACK took 0.022 ms +rank = 0, Distributing orbital back into band + domain format took 0.033 ms +rank = 0, Subspace_Rotation used 0.070 ms + +Total time for subspace rotation: 0.071 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.115245039661 calculate fermi energy took 0.005 ms +rank = 0, --- Calculate rho: sum over local bands took 0.030 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.011 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.004 ms +rank = 0, Calculating density and magnetization took 4.302 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.005 ms +rank = 0, Transfering density and magnetization took 0.006 ms +Etot = -9.198392080601 +Eband = 0.317459782148 +E1 = 3.160676670526 +E2 = 0.143818094550 +E3 = -4.308997651677 +Exc = -4.342099320025 +Esc = -12.498725959931 +Entropy = -0.000882810447 +dE = 0.000e+00, dEband = 5.476e-02 +rank = 0, Calculating/Estimating energy took 0.025 ms, Etot = -9.198392081, dEtot = 3.912e-02, dEband = 5.476e-02 +Start applying Kerker preconditioner ... +2-norm of RHS = 1.3321220745655, which took 0.003 ms + +iter_count = 30, r_2norm = 2.323e-04, tol*||rhs|| = 3.468e-04 + +Anderson update took 0.172 ms, out of which F'*F took 0.093 ms; b-Ax took 0.631 ms, out of which Lap took 0.615 ms +rank = 0, Mixing (+ precond) took 1.027 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000038856258, int_rho = 12.00000038856257, int_b + int_rho = -1.421e-14, checking this took 0.002 ms +2-norm of RHS = 37.0521969308566, which took 0.003 ms + +iter_count = 54, r_2norm = 1.209e-04, tol*||rhs|| = 3.705e-04 + +Anderson update took 0.331 ms, out of which F'*F took 0.167 ms; b-Ax took 1.053 ms, out of which Lap took 1.022 ms +Solving Poisson took 1.589 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.009 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.004 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.067 ms + +This SCF took 7.271 ms, scf error = 4.247e-01 +------------- +SCF iter 2 +------------- + + Chebfilt 2, in Chebyshev filtering, lambda_cutoff = 0.509705, lowerbound = -0.240022, upperbound = 39.260063 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 3.036 ms +rank = 0, Distribute orbital to block cyclic format took 0.042 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.027 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.092 ms +rank = 0, finding HY took 0.173 ms +rank = 0, distributing HY into block cyclic form took 0.052 ms +rank = 0, finding Y'*HY took 0.026 ms +Rank 0, Project_Hamiltonian used 0.368 ms +Total time for projection: 0.370 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.023 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.042 ms +rank = 0, Solve_Generalized_EigenProblem used 0.077 ms + first calculated eigval = -0.222728126803284 + last calculated eigval = 0.399634565557993 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22272812680328 +lambda[ 2] = 0.06900761450722 +lambda[ 3] = 0.07045138855984 +lambda[ 4] = 0.07561364618999 +lambda[ 5] = 0.11325945431710 +lambda[ 6] = 0.12236383133046 +lambda[ 7] = 0.12611636089284 +lambda[ 8] = 0.35072637049890 +lambda[ 9] = 0.36020750272652 +lambda[ 10] = 0.37101441421447 +lambda[ 11] = 0.38331868413519 +lambda[ 12] = 0.39963456555799 +==subpsace eigenproblem: bcast eigvals took 0.001 ms +Total time for solving subspace eigenvalue problem: 0.079 ms +rank = 0, subspace rotation using ScaLAPACK took 0.023 ms +rank = 0, Distributing orbital back into band + domain format took 0.033 ms +rank = 0, Subspace_Rotation used 0.067 ms + +Total time for subspace rotation: 0.068 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.124240139404 calculate fermi energy took 0.005 ms +rank = 0, --- Calculate rho: sum over local bands took 0.005 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.043 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.003 ms +rank = 0, Calculating density and magnetization took 3.654 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.005 ms +rank = 0, Transfering density and magnetization took 0.006 ms +Etot = -9.056064041337 +Eband = 0.456850447323 +E1 = 3.091775277700 +E2 = 0.075958912374 +E3 = -4.313894616425 +Exc = -4.342490876047 +Esc = -12.498725959931 +Entropy = -0.001408634432 +dE = 0.000e+00, dEband = 3.485e-02 +rank = 0, Calculating/Estimating energy took 0.021 ms, Etot = -9.056064041, dEtot = 3.558e-02, dEband = 3.485e-02 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.5689164082335, which took 0.003 ms + +iter_count = 36, r_2norm = 3.396e-05, tol*||rhs|| = 1.481e-04 + +Anderson update took 0.231 ms, out of which F'*F took 0.116 ms; b-Ax took 0.811 ms, out of which Lap took 0.791 ms +WARNING: The density after mixing has negative components! +rank = 0, Mixing (+ precond) took 1.319 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000038856258, int_rho = 12.00000038856258, int_b + int_rho = 5.329e-15, checking this took 0.002 ms +2-norm of RHS = 36.9765030860945, which took 0.003 ms + +iter_count = 42, r_2norm = 1.478e-04, tol*||rhs|| = 3.698e-04 + +Anderson update took 0.245 ms, out of which F'*F took 0.135 ms; b-Ax took 0.987 ms, out of which Lap took 0.963 ms +Solving Poisson took 1.466 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.005 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.003 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.047 ms + +This SCF took 6.757 ms, scf error = 2.194e-01 +------------- +SCF iter 3 +------------- + + Chebfilt 3, in Chebyshev filtering, lambda_cutoff = 0.499635, lowerbound = -0.222728, upperbound = 39.260063 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 3.151 ms +rank = 0, Distribute orbital to block cyclic format took 0.049 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.027 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.089 ms +rank = 0, finding HY took 0.188 ms +rank = 0, distributing HY into block cyclic form took 0.042 ms +rank = 0, finding Y'*HY took 0.088 ms +Rank 0, Project_Hamiltonian used 0.430 ms +Total time for projection: 0.432 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.024 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.046 ms +rank = 0, Solve_Generalized_EigenProblem used 0.088 ms + first calculated eigval = -0.222647471340563 + last calculated eigval = 0.398571626152893 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22264747134056 +lambda[ 2] = 0.06918228141898 +lambda[ 3] = 0.07114141188943 +lambda[ 4] = 0.07581944052158 +lambda[ 5] = 0.11509783897286 +lambda[ 6] = 0.12163323582225 +lambda[ 7] = 0.12347744213594 +lambda[ 8] = 0.35323098211679 +lambda[ 9] = 0.35503670377716 +lambda[ 10] = 0.36883695996843 +lambda[ 11] = 0.38196437557922 +lambda[ 12] = 0.39857162615289 +==subpsace eigenproblem: bcast eigvals took 0.001 ms +Total time for solving subspace eigenvalue problem: 0.091 ms +rank = 0, subspace rotation using ScaLAPACK took 0.024 ms +rank = 0, Distributing orbital back into band + domain format took 0.073 ms +rank = 0, Subspace_Rotation used 0.106 ms + +Total time for subspace rotation: 0.107 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.122556267609 calculate fermi energy took 0.006 ms +rank = 0, --- Calculate rho: sum over local bands took 0.005 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.010 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.002 ms +rank = 0, Calculating density and magnetization took 3.861 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.005 ms +rank = 0, Transfering density and magnetization took 0.006 ms +Etot = -9.049971067623 +Eband = 0.461472768300 +E1 = 3.082817235984 +E2 = 0.063780253862 +E3 = -4.311309381669 +Exc = -4.340823422664 +Esc = -12.498725959931 +Entropy = -0.002240817119 +dE = 0.000e+00, dEband = 1.156e-03 +rank = 0, Calculating/Estimating energy took 0.041 ms, Etot = -9.049971068, dEtot = 1.523e-03, dEband = 1.156e-03 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.3030251139852, which took 0.003 ms + +iter_count = 36, r_2norm = 1.763e-05, tol*||rhs|| = 7.889e-05 + +Anderson update took 0.220 ms, out of which F'*F took 0.157 ms; b-Ax took 0.842 ms, out of which Lap took 0.822 ms +rank = 0, Mixing (+ precond) took 1.382 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000038856258, int_rho = 12.00000038856257, int_b + int_rho = -7.105e-15, checking this took 0.002 ms +2-norm of RHS = 36.9445366317944, which took 0.003 ms + +iter_count = 42, r_2norm = 6.994e-05, tol*||rhs|| = 3.694e-04 + +Anderson update took 0.251 ms, out of which F'*F took 0.130 ms; b-Ax took 0.968 ms, out of which Lap took 0.944 ms +Solving Poisson took 1.386 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.005 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.004 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.018 ms + +This SCF took 6.923 ms, scf error = 1.627e-01 +------------- +SCF iter 4 +------------- + + Chebfilt 4, in Chebyshev filtering, lambda_cutoff = 0.498572, lowerbound = -0.222647, upperbound = 39.260063 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 2.822 ms +rank = 0, Distribute orbital to block cyclic format took 0.041 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.026 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.075 ms +rank = 0, finding HY took 0.153 ms +rank = 0, distributing HY into block cyclic form took 0.033 ms +rank = 0, finding Y'*HY took 0.076 ms +Rank 0, Project_Hamiltonian used 0.373 ms +Total time for projection: 0.376 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.021 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.089 ms +rank = 0, Solve_Generalized_EigenProblem used 0.125 ms + first calculated eigval = -0.222690724064798 + last calculated eigval = 0.395493604980060 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22269072406480 +lambda[ 2] = 0.06977779635740 +lambda[ 3] = 0.07047833400769 +lambda[ 4] = 0.07578980620009 +lambda[ 5] = 0.11786344266869 +lambda[ 6] = 0.12055581375006 +lambda[ 7] = 0.12144765521055 +lambda[ 8] = 0.35026620682490 +lambda[ 9] = 0.35436828312684 +lambda[ 10] = 0.36776250733486 +lambda[ 11] = 0.37840141188159 +lambda[ 12] = 0.39549360498006 +==subpsace eigenproblem: bcast eigvals took 0.001 ms +Total time for solving subspace eigenvalue problem: 0.127 ms +rank = 0, subspace rotation using ScaLAPACK took 0.022 ms +rank = 0, Distributing orbital back into band + domain format took 0.031 ms +rank = 0, Subspace_Rotation used 0.067 ms + +Total time for subspace rotation: 0.068 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.121068257428 calculate fermi energy took 0.005 ms +rank = 0, --- Calculate rho: sum over local bands took 0.005 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.007 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.002 ms +rank = 0, Calculating density and magnetization took 3.443 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.005 ms +rank = 0, Transfering density and magnetization took 0.005 ms +Etot = -9.045035879495 +Eband = 0.464443524690 +E1 = 3.080296142703 +E2 = 0.058196755079 +E3 = -4.309679876701 +Exc = -4.339725987115 +Esc = -12.498725959931 +Entropy = -0.002806721464 +dE = 0.000e+00, dEband = 7.427e-04 +rank = 0, Calculating/Estimating energy took 0.040 ms, Etot = -9.045035879, dEtot = 1.234e-03, dEband = 7.427e-04 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.1942855629308, which took 0.003 ms + +iter_count = 36, r_2norm = 1.138e-05, tol*||rhs|| = 5.058e-05 + +Anderson update took 0.199 ms, out of which F'*F took 0.128 ms; b-Ax took 0.781 ms, out of which Lap took 0.761 ms +rank = 0, Mixing (+ precond) took 1.225 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000038856258, int_rho = 12.00000038856257, int_b + int_rho = -1.066e-14, checking this took 0.002 ms +2-norm of RHS = 36.9352977939414, which took 0.003 ms + +iter_count = 36, r_2norm = 1.528e-04, tol*||rhs|| = 3.694e-04 + +Anderson update took 0.234 ms, out of which F'*F took 0.128 ms; b-Ax took 0.721 ms, out of which Lap took 0.701 ms +Solving Poisson took 1.100 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.007 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.004 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.039 ms + +This SCF took 6.199 ms, scf error = 9.871e-02 +------------- +SCF iter 5 +------------- + + Chebfilt 5, in Chebyshev filtering, lambda_cutoff = 0.495494, lowerbound = -0.222691, upperbound = 39.260063 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 3.798 ms +rank = 0, Distribute orbital to block cyclic format took 0.093 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.029 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.133 ms +rank = 0, finding HY took 0.159 ms +rank = 0, distributing HY into block cyclic form took 0.056 ms +rank = 0, finding Y'*HY took 0.024 ms +Rank 0, Project_Hamiltonian used 0.389 ms +Total time for projection: 0.390 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.034 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.058 ms +rank = 0, Solve_Generalized_EigenProblem used 0.103 ms + first calculated eigval = -0.222642891077106 + last calculated eigval = 0.394783867020170 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22264289107711 +lambda[ 2] = 0.06972237726644 +lambda[ 3] = 0.07053453091399 +lambda[ 4] = 0.07587546330765 +lambda[ 5] = 0.11877573251421 +lambda[ 6] = 0.12004605177243 +lambda[ 7] = 0.12116583241429 +lambda[ 8] = 0.34988485671694 +lambda[ 9] = 0.35302109146312 +lambda[ 10] = 0.36791616604392 +lambda[ 11] = 0.37895900753026 +lambda[ 12] = 0.39478386702017 +==subpsace eigenproblem: bcast eigvals took 0.001 ms +Total time for solving subspace eigenvalue problem: 0.106 ms +rank = 0, subspace rotation using ScaLAPACK took 0.021 ms +rank = 0, Distributing orbital back into band + domain format took 0.262 ms +rank = 0, Subspace_Rotation used 0.295 ms + +Total time for subspace rotation: 0.297 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.003 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.120821874745 calculate fermi energy took 0.007 ms +rank = 0, --- Calculate rho: sum over local bands took 0.006 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.012 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.001 ms +rank = 0, Calculating density and magnetization took 4.714 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.009 ms +rank = 0, Transfering density and magnetization took 0.014 ms +Etot = -9.044428575598 +Eband = 0.465806019576 +E1 = 3.078760756864 +E2 = 0.057091735870 +E3 = -4.309979569007 +Exc = -4.340065725246 +Esc = -12.498725959931 +Entropy = -0.003091499997 +dE = 0.000e+00, dEband = 3.406e-04 +rank = 0, Calculating/Estimating energy took 0.192 ms, Etot = -9.044428576, dEtot = 1.518e-04, dEband = 3.406e-04 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0739122211685, which took 0.003 ms + +iter_count = 36, r_2norm = 5.486e-06, tol*||rhs|| = 1.924e-05 + +Anderson update took 0.288 ms, out of which F'*F took 0.293 ms; b-Ax took 1.365 ms, out of which Lap took 1.229 ms +rank = 0, Mixing (+ precond) took 2.000 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000038856258, int_rho = 12.00000038856257, int_b + int_rho = -7.105e-15, checking this took 0.002 ms +2-norm of RHS = 36.9199789802377, which took 0.003 ms + +iter_count = 36, r_2norm = 9.839e-05, tol*||rhs|| = 3.692e-04 + +Anderson update took 0.333 ms, out of which F'*F took 0.155 ms; b-Ax took 1.015 ms, out of which Lap took 0.956 ms +Solving Poisson took 1.525 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.008 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.009 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.032 ms + +This SCF took 8.902 ms, scf error = 8.378e-02 +------------- +SCF iter 6 +------------- + + Chebfilt 6, in Chebyshev filtering, lambda_cutoff = 0.494784, lowerbound = -0.222643, upperbound = 39.260063 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 3.101 ms +rank = 0, Distribute orbital to block cyclic format took 0.084 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.031 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.162 ms +rank = 0, finding HY took 0.209 ms +rank = 0, distributing HY into block cyclic form took 0.080 ms +rank = 0, finding Y'*HY took 0.025 ms +Rank 0, Project_Hamiltonian used 0.504 ms +Total time for projection: 0.506 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.033 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.057 ms +rank = 0, Solve_Generalized_EigenProblem used 0.104 ms + first calculated eigval = -0.222659568632864 + last calculated eigval = 0.393081122315537 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22265956863286 +lambda[ 2] = 0.06984476183801 +lambda[ 3] = 0.07037820927039 +lambda[ 4] = 0.07598868824013 +lambda[ 5] = 0.11921602740753 +lambda[ 6] = 0.12018848606827 +lambda[ 7] = 0.12047489348195 +lambda[ 8] = 0.34958601172032 +lambda[ 9] = 0.35235747523955 +lambda[ 10] = 0.36752465767237 +lambda[ 11] = 0.37840233417926 +lambda[ 12] = 0.39308112231554 +==subpsace eigenproblem: bcast eigvals took 0.001 ms +Total time for solving subspace eigenvalue problem: 0.107 ms +rank = 0, subspace rotation using ScaLAPACK took 0.021 ms +rank = 0, Distributing orbital back into band + domain format took 0.073 ms +rank = 0, Subspace_Rotation used 0.108 ms + +Total time for subspace rotation: 0.109 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.120674093944 calculate fermi energy took 0.006 ms +rank = 0, --- Calculate rho: sum over local bands took 0.005 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.009 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.003 ms +rank = 0, Calculating density and magnetization took 3.890 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.007 ms +rank = 0, Transfering density and magnetization took 0.027 ms +Etot = -9.043855213683 +Eband = 0.466574416399 +E1 = 3.077057977494 +E2 = 0.055103007408 +E3 = -4.310228949019 +Exc = -4.340436111321 +Esc = -12.498725959931 +Entropy = -0.003451477935 +dE = 0.000e+00, dEband = 1.921e-04 +rank = 0, Calculating/Estimating energy took 0.030 ms, Etot = -9.043855214, dEtot = 1.433e-04, dEband = 1.921e-04 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0231214698369, which took 0.005 ms + +iter_count = 36, r_2norm = 2.032e-06, tol*||rhs|| = 6.019e-06 + +Anderson update took 0.225 ms, out of which F'*F took 0.118 ms; b-Ax took 0.855 ms, out of which Lap took 0.806 ms +rank = 0, Mixing (+ precond) took 1.462 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000038856258, int_rho = 12.00000038856257, int_b + int_rho = -1.243e-14, checking this took 0.002 ms +2-norm of RHS = 36.9126838866443, which took 0.003 ms + +iter_count = 30, r_2norm = 1.834e-04, tol*||rhs|| = 3.691e-04 + +Anderson update took 0.281 ms, out of which F'*F took 0.093 ms; b-Ax took 0.620 ms, out of which Lap took 0.604 ms +Solving Poisson took 1.084 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.006 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.004 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.050 ms + +This SCF took 6.782 ms, scf error = 2.776e-02 +------------- +SCF iter 7 +------------- + + Chebfilt 7, in Chebyshev filtering, lambda_cutoff = 0.493081, lowerbound = -0.222660, upperbound = 39.260063 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 2.942 ms +rank = 0, Distribute orbital to block cyclic format took 0.087 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.031 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.176 ms +rank = 0, finding HY took 0.157 ms +rank = 0, distributing HY into block cyclic form took 0.059 ms +rank = 0, finding Y'*HY took 0.024 ms +Rank 0, Project_Hamiltonian used 0.432 ms +Total time for projection: 0.434 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.033 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.170 ms +rank = 0, Solve_Generalized_EigenProblem used 0.213 ms + first calculated eigval = -0.222662578612651 + last calculated eigval = 0.391535350811403 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22266257861265 +lambda[ 2] = 0.06990191989263 +lambda[ 3] = 0.07041884711940 +lambda[ 4] = 0.07601363831831 +lambda[ 5] = 0.11915199088666 +lambda[ 6] = 0.12013102745288 +lambda[ 7] = 0.12048751706700 +lambda[ 8] = 0.34941547573299 +lambda[ 9] = 0.35203559558615 +lambda[ 10] = 0.36725542839271 +lambda[ 11] = 0.37789170764222 +lambda[ 12] = 0.39153535081140 +==subpsace eigenproblem: bcast eigvals took 0.001 ms +Total time for solving subspace eigenvalue problem: 0.216 ms +rank = 0, subspace rotation using ScaLAPACK took 0.023 ms +rank = 0, Distributing orbital back into band + domain format took 0.054 ms +rank = 0, Subspace_Rotation used 0.083 ms + +Total time for subspace rotation: 0.084 ms +collect_all_lambda took: 0.000 ms +Calculate Efermi locally took: 0.003 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.120642880932 calculate fermi energy took 0.006 ms +rank = 0, --- Calculate rho: sum over local bands took 0.005 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.010 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.005 ms +rank = 0, Calculating density and magnetization took 3.729 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.008 ms +rank = 0, Transfering density and magnetization took 0.009 ms +Etot = -9.043837505724 +Eband = 0.466632722206 +E1 = 3.076156525844 +E2 = 0.054215351603 +E3 = -4.310455442280 +Exc = -4.340706483049 +Esc = -12.498725959931 +Entropy = -0.003434401470 +dE = 0.000e+00, dEband = 1.458e-05 +rank = 0, Calculating/Estimating energy took 0.038 ms, Etot = -9.043837506, dEtot = 4.427e-06, dEband = 1.458e-05 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0204825153795, which took 0.003 ms + +iter_count = 36, r_2norm = 1.204e-06, tol*||rhs|| = 5.332e-06 + +Anderson update took 0.234 ms, out of which F'*F took 0.122 ms; b-Ax took 0.841 ms, out of which Lap took 0.758 ms +rank = 0, Mixing (+ precond) took 1.402 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000038856258, int_rho = 12.00000038856257, int_b + int_rho = -7.105e-15, checking this took 0.002 ms +2-norm of RHS = 36.9122618032451, which took 0.003 ms + +iter_count = 24, r_2norm = 2.080e-04, tol*||rhs|| = 3.691e-04 + +Anderson update took 0.257 ms, out of which F'*F took 0.119 ms; b-Ax took 0.763 ms, out of which Lap took 0.748 ms +Solving Poisson took 1.181 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.012 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.013 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.150 ms + +This SCF took 7.015 ms, scf error = 2.570e-02 +------------- +SCF iter 8 +------------- + + Chebfilt 8, in Chebyshev filtering, lambda_cutoff = 0.491535, lowerbound = -0.222663, upperbound = 39.260063 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 3.493 ms +rank = 0, Distribute orbital to block cyclic format took 0.114 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.030 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.153 ms +rank = 0, finding HY took 0.184 ms +rank = 0, distributing HY into block cyclic form took 0.062 ms +rank = 0, finding Y'*HY took 0.025 ms +Rank 0, Project_Hamiltonian used 0.450 ms +Total time for projection: 0.452 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.096 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.065 ms +rank = 0, Solve_Generalized_EigenProblem used 0.179 ms + first calculated eigval = -0.222656837286018 + last calculated eigval = 0.389872930961945 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22265683728602 +lambda[ 2] = 0.06992210008775 +lambda[ 3] = 0.07042654742857 +lambda[ 4] = 0.07601778306948 +lambda[ 5] = 0.11928739722924 +lambda[ 6] = 0.12009741150101 +lambda[ 7] = 0.12038235583335 +lambda[ 8] = 0.34922104339884 +lambda[ 9] = 0.35182381856272 +lambda[ 10] = 0.36709951623794 +lambda[ 11] = 0.37780080370741 +lambda[ 12] = 0.38987293096195 +==subpsace eigenproblem: bcast eigvals took 0.002 ms +Total time for solving subspace eigenvalue problem: 0.183 ms +rank = 0, subspace rotation using ScaLAPACK took 0.083 ms +rank = 0, Distributing orbital back into band + domain format took 0.035 ms +rank = 0, Subspace_Rotation used 0.141 ms + +Total time for subspace rotation: 0.142 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.003 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.120621537120 calculate fermi energy took 0.006 ms +rank = 0, --- Calculate rho: sum over local bands took 0.005 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.012 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.005 ms +rank = 0, Calculating density and magnetization took 4.336 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.008 ms +rank = 0, Transfering density and magnetization took 0.009 ms +Etot = -9.043798229586 +Eband = 0.466828840768 +E1 = 3.076030363462 +E2 = 0.054192889433 +E3 = -4.310519112440 +Exc = -4.340764966343 +Esc = -12.498725959931 +Entropy = -0.003492730550 +dE = 0.000e+00, dEband = 4.903e-05 +rank = 0, Calculating/Estimating energy took 0.089 ms, Etot = -9.043798230, dEtot = 9.819e-06, dEband = 4.903e-05 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0067125798027, which took 0.003 ms + +iter_count = 36, r_2norm = 5.744e-07, tol*||rhs|| = 1.747e-06 + +Anderson update took 0.204 ms, out of which F'*F took 0.137 ms; b-Ax took 0.815 ms, out of which Lap took 0.795 ms +rank = 0, Mixing (+ precond) took 1.376 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000038856258, int_rho = 12.00000038856258, int_b + int_rho = -3.553e-15, checking this took 0.002 ms +2-norm of RHS = 36.9103379731602, which took 0.003 ms + +iter_count = 24, r_2norm = 2.961e-04, tol*||rhs|| = 3.691e-04 + +Anderson update took 0.192 ms, out of which F'*F took 0.075 ms; b-Ax took 0.538 ms, out of which Lap took 0.524 ms +Solving Poisson took 0.847 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.006 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.005 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.056 ms + +This SCF took 6.964 ms, scf error = 1.130e-02 +------------- +SCF iter 9 +------------- + + Chebfilt 9, in Chebyshev filtering, lambda_cutoff = 0.489873, lowerbound = -0.222657, upperbound = 39.260063 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 2.898 ms +rank = 0, Distribute orbital to block cyclic format took 0.059 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.031 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.123 ms +rank = 0, finding HY took 0.248 ms +rank = 0, distributing HY into block cyclic form took 0.097 ms +rank = 0, finding Y'*HY took 0.025 ms +Rank 0, Project_Hamiltonian used 0.528 ms +Total time for projection: 0.529 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.028 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.087 ms +rank = 0, Solve_Generalized_EigenProblem used 0.130 ms + first calculated eigval = -0.222639020395030 + last calculated eigval = 0.388317468440954 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22263902039503 +lambda[ 2] = 0.06995801150177 +lambda[ 3] = 0.07044846637576 +lambda[ 4] = 0.07602715546183 +lambda[ 5] = 0.11939623864296 +lambda[ 6] = 0.12006712319578 +lambda[ 7] = 0.12032366681957 +lambda[ 8] = 0.34913239419082 +lambda[ 9] = 0.35168112912492 +lambda[ 10] = 0.36696701724191 +lambda[ 11] = 0.37770430679924 +lambda[ 12] = 0.38831746844095 +==subpsace eigenproblem: bcast eigvals took 0.001 ms +Total time for solving subspace eigenvalue problem: 0.134 ms +rank = 0, subspace rotation using ScaLAPACK took 0.064 ms +rank = 0, Distributing orbital back into band + domain format took 0.034 ms +rank = 0, Subspace_Rotation used 0.110 ms + +Total time for subspace rotation: 0.111 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.003 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.120616022554 calculate fermi energy took 0.006 ms +rank = 0, --- Calculate rho: sum over local bands took 0.005 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.007 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.002 ms +rank = 0, Calculating density and magnetization took 3.770 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.007 ms +rank = 0, Transfering density and magnetization took 0.015 ms +Etot = -9.043784787117 +Eband = 0.467102711052 +E1 = 3.075648531595 +E2 = 0.054032833114 +E3 = -4.310686068656 +Exc = -4.340933926464 +Esc = -12.498725959931 +Entropy = -0.003529378910 +dE = 0.000e+00, dEband = 6.847e-05 +rank = 0, Calculating/Estimating energy took 0.027 ms, Etot = -9.043784787, dEtot = 3.361e-06, dEband = 6.847e-05 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0018172449042, which took 0.004 ms + +iter_count = 36, r_2norm = 1.840e-07, tol*||rhs|| = 4.731e-07 + +Anderson update took 0.220 ms, out of which F'*F took 0.132 ms; b-Ax took 0.834 ms, out of which Lap took 0.797 ms +rank = 0, Mixing (+ precond) took 1.415 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000038856258, int_rho = 12.00000038856257, int_b + int_rho = -8.882e-15, checking this took 0.002 ms +2-norm of RHS = 36.9097427572598, which took 0.003 ms + +iter_count = 18, r_2norm = 3.039e-04, tol*||rhs|| = 3.691e-04 + +Anderson update took 0.099 ms, out of which F'*F took 0.057 ms; b-Ax took 0.399 ms, out of which Lap took 0.372 ms +Solving Poisson took 0.586 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.006 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.004 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.022 ms + +This SCF took 6.157 ms, scf error = 6.206e-03 +------------- +SCF iter 10 +------------- + + Chebfilt 10, in Chebyshev filtering, lambda_cutoff = 0.488317, lowerbound = -0.222639, upperbound = 39.260063 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 2.818 ms +rank = 0, Distribute orbital to block cyclic format took 0.039 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.025 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.076 ms +rank = 0, finding HY took 0.214 ms +rank = 0, distributing HY into block cyclic form took 0.037 ms +rank = 0, finding Y'*HY took 0.025 ms +Rank 0, Project_Hamiltonian used 0.395 ms +Total time for projection: 0.396 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.077 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.045 ms +rank = 0, Solve_Generalized_EigenProblem used 0.158 ms + first calculated eigval = -0.222641320554891 + last calculated eigval = 0.386826060709269 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22264132055489 +lambda[ 2] = 0.06994868962295 +lambda[ 3] = 0.07043955407931 +lambda[ 4] = 0.07602862267617 +lambda[ 5] = 0.11937173545195 +lambda[ 6] = 0.12007469749658 +lambda[ 7] = 0.12034666816077 +lambda[ 8] = 0.34904828267057 +lambda[ 9] = 0.35158001235524 +lambda[ 10] = 0.36683150337577 +lambda[ 11] = 0.37746123915475 +lambda[ 12] = 0.38682606070927 +==subpsace eigenproblem: bcast eigvals took 0.001 ms +Total time for solving subspace eigenvalue problem: 0.160 ms +rank = 0, subspace rotation using ScaLAPACK took 0.021 ms +rank = 0, Distributing orbital back into band + domain format took 0.060 ms +rank = 0, Subspace_Rotation used 0.100 ms + +Total time for subspace rotation: 0.104 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.120621065752 calculate fermi energy took 0.010 ms +rank = 0, --- Calculate rho: sum over local bands took 0.005 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.010 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.002 ms +rank = 0, Calculating density and magnetization took 3.542 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.005 ms +rank = 0, Transfering density and magnetization took 0.006 ms +Etot = -9.043789471327 +Eband = 0.467052540275 +E1 = 3.075618978541 +E2 = 0.053954949223 +E3 = -4.310660730879 +Exc = -4.340921068324 +Esc = -12.498725959931 +Entropy = -0.003519743543 +dE = 0.000e+00, dEband = 1.254e-05 +rank = 0, Calculating/Estimating energy took 0.059 ms, Etot = -9.043789471, dEtot = 1.171e-06, dEband = 1.254e-05 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0004049305393, which took 0.003 ms + +iter_count = 36, r_2norm = 5.129e-08, tol*||rhs|| = 1.054e-07 + +Anderson update took 0.217 ms, out of which F'*F took 0.112 ms; b-Ax took 0.756 ms, out of which Lap took 0.736 ms +rank = 0, Mixing (+ precond) took 1.281 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000038856258, int_rho = 12.00000038856258, int_b + int_rho = -3.553e-15, checking this took 0.002 ms +2-norm of RHS = 36.9094599418386, which took 0.003 ms + +iter_count = 12, r_2norm = 2.351e-04, tol*||rhs|| = 3.691e-04 + +Anderson update took 0.066 ms, out of which F'*F took 0.055 ms; b-Ax took 0.283 ms, out of which Lap took 0.276 ms +Solving Poisson took 0.420 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.006 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.003 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.025 ms + +This SCF took 5.585 ms, scf error = 7.382e-04 +The last 12 occupations of kpoints #1 are (Nelectron = 12): +lambda[ 1] = -0.22264132055489, occ[ 1] = 2.00000000000000 +lambda[ 2] = 0.06994868962295, occ[ 2] = 2.00000000000000 +lambda[ 3] = 0.07043955407931, occ[ 3] = 2.00000000000000 +lambda[ 4] = 0.07602862267617, occ[ 4] = 2.00000000000000 +lambda[ 5] = 0.11937173545195, occ[ 5] = 1.57670539544648 +lambda[ 6] = 0.12007469749658, occ[ 6] = 1.27987743174259 +lambda[ 7] = 0.12034666816077, occ[ 7] = 1.14341756137350 +lambda[ 8] = 0.34904828267057, occ[ 8] = 0.00000000000000 +lambda[ 9] = 0.35158001235524, occ[ 9] = 0.00000000000000 +lambda[ 10] = 0.36683150337577, occ[ 10] = 0.00000000000000 +lambda[ 11] = 0.37746123915475, occ[ 11] = 0.00000000000000 +lambda[ 12] = 0.38682606070927, occ[ 12] = 0.00000000000000 + +k = [0.000, 0.000, 0.000] +Occupation of state 11 (90%) = 0.000000000000000. +Occupation of state 12 (100%) = 0.000000000000000. +Start calculating local components of forces ... +time for sorting and interpolate pseudopotential: 0.264 ms, time for Allreduce/Reduce: 0.003 ms +Time for calculating local force components: 3.544 ms +Start Calculating nonlocal forces +force_nloc = + -0.01533213768188 0.02094142966780 -0.00983140999752 + 0.02919839902032 -0.02127261303789 0.01713870347892 + -0.02464021034156 0.02631844368622 -0.02749591925276 + 0.01224132281583 -0.02728785003366 0.01849859874679 +force_loc = + 0.00914657042943 -0.00694095271496 0.00694257212026 + -0.01776763583804 0.00827379454499 -0.01041708735726 + 0.01569311523436 -0.00844704709570 0.01515123348216 + -0.00887951604353 0.00888351986554 -0.01017753762102 +Time for calculating nonlocal force components: 0.230 ms +forces_xc: + 0.00154930749133 -0.00320402928328 0.00075622844982 + -0.00370378304124 0.00260200858822 -0.00219058516356 + 0.00318164884627 -0.00379096131865 0.00304471158126 + -0.00116798796469 0.00376342913426 -0.00193600703671 +Time for calculating XC forces components: 10.673 ms + Cartesian force = + -0.00451603299278 0.01083665466883 -0.00200348478503 + 0.00784720690939 -0.01035660290540 0.00466015560050 + -0.00564521949258 0.01412064227115 -0.00917084954693 + 0.00231404557597 -0.01460069403458 0.00651417873146 +Start calculating exchange-correlation components of stress ... +Start calculating NLCC exchange-correlation components of stress ... +time for sorting and interpolate pseudopotential: 0.626 ms, time for Allreduce/Reduce: 0.002 ms +NLCC XC contribution to stress (GPa): + 76.986393480529358 -0.160096538330375 -0.129507627674950 + -0.160096538330375 76.971696724296024 -0.149944009416124 + -0.129507627674950 -0.149944009416124 77.111113383912567 + +XC contribution to stress (GPa): + 75.421127544283550 -0.150693087722537 -0.107651782285944 + -0.150693087722537 75.417359071375301 -0.140879469920093 + -0.107651782285944 -0.140879469920093 75.532418706350242 +Time for calculating exchange-correlation stress components: 10.883 ms +Start calculating local components of stress ... +time for sorting and interpolate pseudopotential: 0.614 ms, time for Allreduce/Reduce: 0.004 ms + +Electrostatics contribution to stress (GPa): + 160.104298970769719 0.659326610175615 -0.881598242602570 + 0.659326610175615 156.365434674624680 0.530901019505659 + -0.881598242602570 0.530901019505659 162.244848274546115 +Time for calculating local stress components: 13.998 ms +Start calculating stress contributions from kinetic and nonlocal psp. + +Non-local contribution to stress (GPa): + -90.232981368382937 0.954270227222785 0.716090520351753 + 0.954270227222785 -88.809265623931665 0.850023994692443 + 0.716090520351753 0.850023994692443 -91.040603830343301 + +Kinetic contribution to stress (GPa): + -152.646705572878858 0.400146253075411 -0.457282809338814 + 0.400146253075411 -165.910341939206120 0.408910015285386 + -0.457282809338814 0.408910015285386 -147.676540849410031 +Time for calculating nonlocal+kinetic stress components: 0.533 ms + +Electronic contribution to stress (GPa): + -7.354260426208537 1.863050002751273 -0.730442313875575 + 1.863050002751273 -22.936813817137807 1.648955559563395 + -0.730442313875575 1.648955559563395 -0.939877698856957 +@Driver mode: single point #1, Total energy: -9.043789 +@Driver mode: total energy in eV unit: -246.094048 +@Driver mode: get raw header STATUS +@Driver mode: Sending message to socket: HAVEDATA ### +@Driver mode: get raw header GETFORCE +SPARC's electronic stress information is (Ha/Bohr^3): -0.000250 0.000063 -0.000025 -0.000780 0.000056 -0.000032 +Virial matrix is (Ha): 0.115454 -0.029248 0.011467 + -0.029248 0.360082 -0.025887 + 0.011467 -0.025887 0.014755 +@Driver mode: Sending message to socket: FORCEREADY ### +@Driver mode: get raw header STATUS 7?Е +@Driver mode: Sending message to socket: READY ### +@Driver mode: get raw header POSDATA +Starting socket communication +Received from socket the following position data: +natoms: 4 +cell: 7.806459 0.000000 0.000000 + 0.000000 7.806459 0.000000 + 0.000000 0.000000 7.806459 +inverse cell 0.128099 0.000000 0.000000 + 0.000000 0.128099 0.000000 + 0.000000 0.000000 0.128099 + + +CELL_TYP: 0 + +[k1_red,k2_red,k3_red] = 0.0000 0.0000 0.0000 +After symmetry reduction, Nkpts_sym = 1 +k1[ 0]: 0.0000, k2[ 0]: 0.0000, k3[ 0]: 0.0000, kptwt[ 0]: 1.000 +Rbmax_x = 15.204306, Rbmax_y = 15.204306, Rbmax_z = 15.204306 +rlen_ex = 74088, nxp = 42, nyp = 42, nzp = 42 +time spent on qsort: 0.102 ms. +time spent on vectorized spline interp: 0.298 ms. +Z = 3,rb_x = 8.582153,rb_y = 8.582153,rb_z = 8.582153,error = 1.773E-09,Bint = -3.0000000017731 +Z = 3,rb_x = 5.271076,rb_y = 5.271076,rb_z = 5.271076,error = 6.085E-06,Bint = -3.0000060848176 +Z = 3,rb_x = 6.926615,rb_y = 6.926615,rb_z = 6.926615,error = 7.379E-07,Bint = -2.9999992620909 +Z = 3,rb_x = 6.098846,rb_y = 6.098846,rb_z = 6.098846,error = 1.864E-05,Bint = -2.9999813572906 +Z = 3,rb_x = 6.512730,rb_y = 6.512730,rb_z = 6.512730,error = 3.983E-06,Bint = -3.0000039832865 +dx = 0.520431, dy = 0.520431, dz = 0.520431, Ncube_x = 14, Ncube_y = 14, Ncube_z = 14 +ityp = 0, converged in 5 iters, err_cur = 7.38E-07, TOL = 1.00E-06, rb = {6.926615, 6.926615, 6.926615}, after proj to grid rb = {7.286028, 7.286028, 7.286028} +time for finding rb using bisection: 0.231 ms. +SocketSCFCOUNT is 3 +Start ground-state calculation. + +Computing nearest neighbor distance (4.768 Bohr) takes 0.000 ms + +WARNING: REFERENCE_CUFOFF (0.500000 Bohr) < MESH_SPACING (dx 0.520431 Bohr, dy 0.520431 Bohr, dz 0.520431 Bohr) in SCF#3 +Calculating electron density ... +Finding atoms that influence the local process domain ... + +Finding influencing atoms took 0.004 ms +Calculating pseudocharge density ... +the global sum of int_b = -12.0000003096507, sum_int_rho = 11.6711578219913 +PosCharge = 12.000000309651, NegCharge = -11.671157821991, scal_fac = 1.028175652551 +After scaling, int_rho = 12.0000003096507, PosCharge + NegCharge - NetCharge = 0.000e+00 +--Calculate Vref took 0.375 ms +--Calculate rho_guess took 1.966 ms + + integral of b = -12.0000003096507, + int{b} + Nelectron + NetCharge = -3.097e-07, + Esc = -12.4986615498502, + MPI_Allreduce took 0.005 ms + +Calculating b & b_ref took 4.887 ms +Finding atoms that has nonlocal influence on the local process domain ... +rank = 0, time for nonlocal influencing atoms: 0.016 ms + +Finding nonlocal influencing atoms in psi-domain took 0.019 ms +Calculate nonlocal projectors ... +rank = 0, Time for spherical harmonics: 0.020 ms + +Calculating nonlocal projectors in psi-domain took 0.062 ms +Finding atoms that has nonlocal influence on the local process domain ... +rank = 0, time for nonlocal influencing atoms: 0.009 ms + +Finding nonlocal influencing atoms in kptcomm_topo took 0.013 ms +Calculate nonlocal projectors ... +rank = 0, Time for spherical harmonics: 0.011 ms + +Calculating nonlocal projectors in kptcomm_topo took 0.037 ms +Initializing Kohn-Sham orbitals ... +Initializing electron density ... +Start SCF calculation ... +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000030965074, int_rho = 12.00000030965072, int_b + int_rho = -1.599e-14, checking this took 0.004 ms +2-norm of RHS = 36.6185765901292, which took 0.003 ms + +iter_count = 54, r_2norm = 2.621e-04, tol*||rhs|| = 3.662e-04 + +Anderson update took 0.432 ms, out of which F'*F took 0.202 ms; b-Ax took 1.502 ms, out of which Lap took 1.472 ms +Solving Poisson took 2.172 ms +rank = 0, XC calculation took 0.233 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.008 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.009 ms +rank = 0, Veff calculation and Bcast (non-blocking) took 0.029 ms +------------- +SCF iter 1 +------------- + +Time for setting up initial guess for Lanczos: 0.018 ms + +Start Lanczos algorithm ... +Wait for veff to be bcasted took 0.000 ms +rank = 0, One H*x took 0.037 ms + Lanczos iter 14, eigmin = -0.236436011, eigmax = 38.040785138, err_eigmin = 9.635e-04, err_eigmax = 4.952e-03, taking 0.729 ms. +rank = 0, Lanczos took 0.753 ms, eigmin = -0.236436011305, eigmax = 38.421192989802 + + Chebfilt 1, in Chebyshev filtering, lambda_cutoff = 0.486826, lowerbound = -0.336436, upperbound = 38.421193 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 3.106 ms +rank = 0, Distribute orbital to block cyclic format took 0.056 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.027 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.094 ms +rank = 0, finding HY took 0.173 ms +rank = 0, distributing HY into block cyclic form took 0.064 ms +rank = 0, finding Y'*HY took 0.026 ms +Rank 0, Project_Hamiltonian used 0.385 ms +Total time for projection: 0.386 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.028 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.096 ms +rank = 0, Solve_Generalized_EigenProblem used 0.140 ms + first calculated eigval = -0.239010441535819 + last calculated eigval = 0.410901904995038 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.23901044153582 +lambda[ 2] = 0.03166517346527 +lambda[ 3] = 0.05347859057917 +lambda[ 4] = 0.06678820335203 +lambda[ 5] = 0.09698065038967 +lambda[ 6] = 0.11115514967390 +lambda[ 7] = 0.12570294083938 +lambda[ 8] = 0.32477754671212 +lambda[ 9] = 0.35349120514682 +lambda[ 10] = 0.36796504783036 +lambda[ 11] = 0.38427570519475 +lambda[ 12] = 0.41090190499504 +==subpsace eigenproblem: bcast eigvals took 0.001 ms +Total time for solving subspace eigenvalue problem: 0.143 ms +rank = 0, subspace rotation using ScaLAPACK took 0.022 ms +rank = 0, Distributing orbital back into band + domain format took 0.031 ms +rank = 0, Subspace_Rotation used 0.070 ms + +Total time for subspace rotation: 0.071 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.003 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.118429201043 calculate fermi energy took 0.006 ms +rank = 0, --- Calculate rho: sum over local bands took 0.005 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.008 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.003 ms +rank = 0, Calculating density and magnetization took 4.577 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.007 ms +rank = 0, Transfering density and magnetization took 0.007 ms +Etot = -9.212581933011 +Eband = 0.242128444689 +E1 = 3.237155911960 +E2 = 0.150674434829 +E3 = -4.274251803258 +Exc = -4.316766554952 +Esc = -12.498661549850 +Entropy = -0.000015553286 +dE = 0.000e+00, dEband = 5.623e-02 +rank = 0, Calculating/Estimating energy took 0.029 ms, Etot = -9.212581933, dEtot = 4.220e-02, dEband = 5.623e-02 +Start applying Kerker preconditioner ... +2-norm of RHS = 1.5083603117150, which took 0.003 ms + +iter_count = 30, r_2norm = 2.324e-04, tol*||rhs|| = 3.927e-04 + +Anderson update took 0.410 ms, out of which F'*F took 0.195 ms; b-Ax took 0.718 ms, out of which Lap took 0.701 ms +WARNING: The density after mixing has negative components! +rank = 0, Mixing (+ precond) took 1.412 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000030965074, int_rho = 12.00000030965075, int_b + int_rho = 1.243e-14, checking this took 0.002 ms +2-norm of RHS = 36.4346662669777, which took 0.003 ms + +iter_count = 54, r_2norm = 1.427e-04, tol*||rhs|| = 3.643e-04 + +Anderson update took 0.305 ms, out of which F'*F took 0.186 ms; b-Ax took 1.135 ms, out of which Lap took 1.107 ms +Solving Poisson took 1.736 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.006 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.003 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.046 ms + +This SCF took 8.054 ms, scf error = 4.575e-01 +------------- +SCF iter 2 +------------- + + Chebfilt 2, in Chebyshev filtering, lambda_cutoff = 0.510902, lowerbound = -0.239010, upperbound = 38.421193 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 2.953 ms +rank = 0, Distribute orbital to block cyclic format took 0.038 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.025 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.072 ms +rank = 0, finding HY took 0.153 ms +rank = 0, distributing HY into block cyclic form took 0.032 ms +rank = 0, finding Y'*HY took 0.023 ms +Rank 0, Project_Hamiltonian used 0.307 ms +Total time for projection: 0.308 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.020 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.083 ms +rank = 0, Solve_Generalized_EigenProblem used 0.113 ms + first calculated eigval = -0.222582071483951 + last calculated eigval = 0.390771673514538 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22258207148395 +lambda[ 2] = 0.05587850874694 +lambda[ 3] = 0.06593834803477 +lambda[ 4] = 0.07399223141051 +lambda[ 5] = 0.10875215370058 +lambda[ 6] = 0.11545500479065 +lambda[ 7] = 0.11962049679658 +lambda[ 8] = 0.33317837767361 +lambda[ 9] = 0.34391758343506 +lambda[ 10] = 0.36950547419066 +lambda[ 11] = 0.37569125301419 +lambda[ 12] = 0.39077167351454 +==subpsace eigenproblem: bcast eigvals took 0.001 ms +Total time for solving subspace eigenvalue problem: 0.115 ms +rank = 0, subspace rotation using ScaLAPACK took 0.023 ms +rank = 0, Distributing orbital back into band + domain format took 0.033 ms +rank = 0, Subspace_Rotation used 0.071 ms + +Total time for subspace rotation: 0.072 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.117538257787 calculate fermi energy took 0.005 ms +rank = 0, --- Calculate rho: sum over local bands took 0.005 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.007 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.002 ms +rank = 0, Calculating density and magnetization took 3.641 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.009 ms +rank = 0, Transfering density and magnetization took 0.010 ms +Etot = -9.057836652222 +Eband = 0.395706903959 +E1 = 3.141076435535 +E2 = 0.057704859339 +E3 = -4.277750226094 +Exc = -4.314762830815 +Esc = -12.498661549850 +Entropy = -0.001240977806 +dE = 0.000e+00, dEband = 3.839e-02 +rank = 0, Calculating/Estimating energy took 0.026 ms, Etot = -9.057836652, dEtot = 3.869e-02, dEband = 3.839e-02 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.6749100642472, which took 0.003 ms + +iter_count = 36, r_2norm = 3.948e-05, tol*||rhs|| = 1.757e-04 + +Anderson update took 0.220 ms, out of which F'*F took 0.113 ms; b-Ax took 0.727 ms, out of which Lap took 0.708 ms +rank = 0, Mixing (+ precond) took 1.242 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000030965074, int_rho = 12.00000030965074, int_b + int_rho = 0.000e+00, checking this took 0.002 ms +2-norm of RHS = 36.3617375557507, which took 0.003 ms + +iter_count = 42, r_2norm = 1.173e-04, tol*||rhs|| = 3.636e-04 + +Anderson update took 0.262 ms, out of which F'*F took 0.128 ms; b-Ax took 0.812 ms, out of which Lap took 0.791 ms +Solving Poisson took 1.236 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.006 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.003 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.028 ms + +This SCF took 6.446 ms, scf error = 2.289e-01 +------------- +SCF iter 3 +------------- + + Chebfilt 3, in Chebyshev filtering, lambda_cutoff = 0.490772, lowerbound = -0.222582, upperbound = 38.421193 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 2.981 ms +rank = 0, Distribute orbital to block cyclic format took 0.044 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.026 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.080 ms +rank = 0, finding HY took 0.173 ms +rank = 0, distributing HY into block cyclic form took 0.072 ms +rank = 0, finding Y'*HY took 0.026 ms +Rank 0, Project_Hamiltonian used 0.381 ms +Total time for projection: 0.382 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.022 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.065 ms +rank = 0, Solve_Generalized_EigenProblem used 0.098 ms + first calculated eigval = -0.222919934244018 + last calculated eigval = 0.388238215199488 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22291993424402 +lambda[ 2] = 0.05645763886310 +lambda[ 3] = 0.06627052234881 +lambda[ 4] = 0.07365274639960 +lambda[ 5] = 0.10841430467562 +lambda[ 6] = 0.11044037146072 +lambda[ 7] = 0.12238540370738 +lambda[ 8] = 0.33288692382205 +lambda[ 9] = 0.33641711491357 +lambda[ 10] = 0.36643768707691 +lambda[ 11] = 0.37357431127975 +lambda[ 12] = 0.38823821519949 +==subpsace eigenproblem: bcast eigvals took 0.001 ms +Total time for solving subspace eigenvalue problem: 0.101 ms +rank = 0, subspace rotation using ScaLAPACK took 0.021 ms +rank = 0, Distributing orbital back into band + domain format took 0.031 ms +rank = 0, Subspace_Rotation used 0.064 ms + +Total time for subspace rotation: 0.065 ms +collect_all_lambda took: 0.000 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.116466311305 calculate fermi energy took 0.005 ms +rank = 0, --- Calculate rho: sum over local bands took 0.005 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.030 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.004 ms +rank = 0, Calculating density and magnetization took 3.621 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.005 ms +rank = 0, Transfering density and magnetization took 0.011 ms +Etot = -9.059879068487 +Eband = 0.384679120027 +E1 = 3.135014354972 +E2 = 0.042411778926 +E3 = -4.272618666583 +Exc = -4.311062622957 +Esc = -12.498661549850 +Entropy = -0.000055258335 +dE = 0.000e+00, dEband = 2.757e-03 +rank = 0, Calculating/Estimating energy took 0.048 ms, Etot = -9.059879068, dEtot = 5.106e-04, dEband = 2.757e-03 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.2733900875225, which took 0.003 ms + +iter_count = 36, r_2norm = 2.223e-05, tol*||rhs|| = 7.117e-05 + +Anderson update took 0.209 ms, out of which F'*F took 0.151 ms; b-Ax took 0.847 ms, out of which Lap took 0.828 ms +rank = 0, Mixing (+ precond) took 1.334 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000030965074, int_rho = 12.00000030965074, int_b + int_rho = 0.000e+00, checking this took 0.002 ms +2-norm of RHS = 36.3187023954040, which took 0.003 ms + +iter_count = 42, r_2norm = 7.293e-05, tol*||rhs|| = 3.632e-04 + +Anderson update took 0.230 ms, out of which F'*F took 0.131 ms; b-Ax took 0.808 ms, out of which Lap took 0.787 ms +Solving Poisson took 1.209 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.006 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.003 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.038 ms + +This SCF took 6.525 ms, scf error = 1.816e-01 +------------- +SCF iter 4 +------------- + + Chebfilt 4, in Chebyshev filtering, lambda_cutoff = 0.488238, lowerbound = -0.222920, upperbound = 38.421193 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 3.040 ms +rank = 0, Distribute orbital to block cyclic format took 0.040 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.025 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.078 ms +rank = 0, finding HY took 0.177 ms +rank = 0, distributing HY into block cyclic form took 0.037 ms +rank = 0, finding Y'*HY took 0.051 ms +Rank 0, Project_Hamiltonian used 0.366 ms +Total time for projection: 0.367 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.020 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.040 ms +rank = 0, Solve_Generalized_EigenProblem used 0.074 ms + first calculated eigval = -0.222518016174907 + last calculated eigval = 0.383367060583611 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22251801617491 +lambda[ 2] = 0.05805635972890 +lambda[ 3] = 0.06673916535705 +lambda[ 4] = 0.07422380615754 +lambda[ 5] = 0.10921827335039 +lambda[ 6] = 0.11431124911133 +lambda[ 7] = 0.11692577173942 +lambda[ 8] = 0.33226590762135 +lambda[ 9] = 0.33626475406909 +lambda[ 10] = 0.36606973434215 +lambda[ 11] = 0.37373648104326 +lambda[ 12] = 0.38336706058361 +==subpsace eigenproblem: bcast eigvals took 0.001 ms +Total time for solving subspace eigenvalue problem: 0.076 ms +rank = 0, subspace rotation using ScaLAPACK took 0.047 ms +rank = 0, Distributing orbital back into band + domain format took 0.034 ms +rank = 0, Subspace_Rotation used 0.092 ms + +Total time for subspace rotation: 0.093 ms +collect_all_lambda took: 0.000 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.115621994777 calculate fermi energy took 0.004 ms +rank = 0, --- Calculate rho: sum over local bands took 0.005 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.008 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.005 ms +rank = 0, Calculating density and magnetization took 3.631 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.004 ms +rank = 0, Transfering density and magnetization took 0.009 ms +Etot = -9.050542193356 +Eband = 0.401131275067 +E1 = 3.123383099191 +E2 = 0.036506758279 +E3 = -4.277361973049 +Exc = -4.315322579982 +Esc = -12.498661549850 +Entropy = -0.001927652552 +dE = 0.000e+00, dEband = 4.113e-03 +rank = 0, Calculating/Estimating energy took 0.027 ms, Etot = -9.050542193, dEtot = 2.334e-03, dEband = 4.113e-03 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.1336998339196, which took 0.003 ms + +iter_count = 36, r_2norm = 9.001e-06, tol*||rhs|| = 3.481e-05 + +Anderson update took 0.213 ms, out of which F'*F took 0.143 ms; b-Ax took 0.887 ms, out of which Lap took 0.868 ms +rank = 0, Mixing (+ precond) took 1.389 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000030965074, int_rho = 12.00000030965074, int_b + int_rho = 0.000e+00, checking this took 0.002 ms +2-norm of RHS = 36.3041613240223, which took 0.003 ms + +iter_count = 36, r_2norm = 1.317e-04, tol*||rhs|| = 3.630e-04 + +Anderson update took 0.291 ms, out of which F'*F took 0.113 ms; b-Ax took 0.794 ms, out of which Lap took 0.774 ms +Solving Poisson took 1.244 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.006 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.003 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.020 ms + +This SCF took 6.560 ms, scf error = 6.776e-02 +------------- +SCF iter 5 +------------- + + Chebfilt 5, in Chebyshev filtering, lambda_cutoff = 0.483367, lowerbound = -0.222518, upperbound = 38.421193 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 3.094 ms +rank = 0, Distribute orbital to block cyclic format took 0.039 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.025 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.073 ms +rank = 0, finding HY took 0.191 ms +rank = 0, distributing HY into block cyclic form took 0.040 ms +rank = 0, finding Y'*HY took 0.026 ms +Rank 0, Project_Hamiltonian used 0.355 ms +Total time for projection: 0.356 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.092 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.039 ms +rank = 0, Solve_Generalized_EigenProblem used 0.146 ms + first calculated eigval = -0.222366415033414 + last calculated eigval = 0.380215477752181 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22236641503341 +lambda[ 2] = 0.05849417699414 +lambda[ 3] = 0.06682941064061 +lambda[ 4] = 0.07442307510630 +lambda[ 5] = 0.10944621218814 +lambda[ 6] = 0.11509947999568 +lambda[ 7] = 0.11598615574871 +lambda[ 8] = 0.33127404919000 +lambda[ 9] = 0.33620472775755 +lambda[ 10] = 0.36573644148109 +lambda[ 11] = 0.37333587926279 +lambda[ 12] = 0.38021547775218 +==subpsace eigenproblem: bcast eigvals took 0.001 ms +Total time for solving subspace eigenvalue problem: 0.148 ms +rank = 0, subspace rotation using ScaLAPACK took 0.021 ms +rank = 0, Distributing orbital back into band + domain format took 0.095 ms +rank = 0, Subspace_Rotation used 0.136 ms + +Total time for subspace rotation: 0.138 ms +collect_all_lambda took: 0.000 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.115546077007 calculate fermi energy took 0.004 ms +rank = 0, --- Calculate rho: sum over local bands took 0.005 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.007 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.005 ms +rank = 0, Calculating density and magnetization took 3.785 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.004 ms +rank = 0, Transfering density and magnetization took 0.005 ms +Etot = -9.049972865579 +Eband = 0.404555196574 +E1 = 3.119635491825 +E2 = 0.035137326837 +E3 = -4.279403155535 +Exc = -4.317211535632 +Esc = -12.498661549850 +Entropy = -0.002556297194 +dE = 0.000e+00, dEband = 8.560e-04 +rank = 0, Calculating/Estimating energy took 0.026 ms, Etot = -9.049972866, dEtot = 1.423e-04, dEband = 8.560e-04 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0364536942797, which took 0.003 ms + +iter_count = 36, r_2norm = 3.854e-06, tol*||rhs|| = 9.490e-06 + +Anderson update took 0.212 ms, out of which F'*F took 0.116 ms; b-Ax took 0.945 ms, out of which Lap took 0.925 ms +rank = 0, Mixing (+ precond) took 1.445 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000030965074, int_rho = 12.00000030965074, int_b + int_rho = 0.000e+00, checking this took 0.002 ms +2-norm of RHS = 36.2917590616111, which took 0.003 ms + +iter_count = 36, r_2norm = 6.718e-05, tol*||rhs|| = 3.629e-04 + +Anderson update took 0.241 ms, out of which F'*F took 0.112 ms; b-Ax took 0.785 ms, out of which Lap took 0.766 ms +Solving Poisson took 1.175 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.006 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.004 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.018 ms + +This SCF took 6.694 ms, scf error = 1.763e-02 +------------- +SCF iter 6 +------------- + + Chebfilt 6, in Chebyshev filtering, lambda_cutoff = 0.480215, lowerbound = -0.222366, upperbound = 38.421193 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 2.847 ms +rank = 0, Distribute orbital to block cyclic format took 0.043 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.026 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.079 ms +rank = 0, finding HY took 0.153 ms +rank = 0, distributing HY into block cyclic form took 0.041 ms +rank = 0, finding Y'*HY took 0.057 ms +Rank 0, Project_Hamiltonian used 0.375 ms +Total time for projection: 0.377 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.023 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.043 ms +rank = 0, Solve_Generalized_EigenProblem used 0.084 ms + first calculated eigval = -0.222350928014357 + last calculated eigval = 0.378136004376491 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22235092801436 +lambda[ 2] = 0.05852982233088 +lambda[ 3] = 0.06682844352968 +lambda[ 4] = 0.07451258492516 +lambda[ 5] = 0.10938808284182 +lambda[ 6] = 0.11518340317216 +lambda[ 7] = 0.11602631956369 +lambda[ 8] = 0.33058411311265 +lambda[ 9] = 0.33613619616317 +lambda[ 10] = 0.36486519205717 +lambda[ 11] = 0.37271307443968 +lambda[ 12] = 0.37813600437649 +==subpsace eigenproblem: bcast eigvals took 0.001 ms +Total time for solving subspace eigenvalue problem: 0.088 ms +rank = 0, subspace rotation using ScaLAPACK took 0.023 ms +rank = 0, Distributing orbital back into band + domain format took 0.033 ms +rank = 0, Subspace_Rotation used 0.073 ms + +Total time for subspace rotation: 0.074 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.115607720288 calculate fermi energy took 0.009 ms +rank = 0, --- Calculate rho: sum over local bands took 0.005 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.007 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.002 ms +rank = 0, Calculating density and magnetization took 3.517 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.006 ms +rank = 0, Transfering density and magnetization took 0.008 ms +Etot = -9.049964509529 +Eband = 0.404859624853 +E1 = 3.117773567437 +E2 = 0.033516754610 +E3 = -4.280191592545 +Exc = -4.318047599527 +Esc = -12.498661549850 +Entropy = -0.002563390375 +dE = 0.000e+00, dEband = 7.611e-05 +rank = 0, Calculating/Estimating energy took 0.021 ms, Etot = -9.049964510, dEtot = 2.089e-06, dEband = 7.611e-05 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0192161192930, which took 0.003 ms + +iter_count = 36, r_2norm = 1.458e-06, tol*||rhs|| = 5.003e-06 + +Anderson update took 0.236 ms, out of which F'*F took 0.113 ms; b-Ax took 0.740 ms, out of which Lap took 0.721 ms +rank = 0, Mixing (+ precond) took 1.349 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000030965074, int_rho = 12.00000030965074, int_b + int_rho = 0.000e+00, checking this took 0.002 ms +2-norm of RHS = 36.2909013926757, which took 0.003 ms + +iter_count = 30, r_2norm = 1.227e-04, tol*||rhs|| = 3.629e-04 + +Anderson update took 0.198 ms, out of which F'*F took 0.093 ms; b-Ax took 0.609 ms, out of which Lap took 0.594 ms +Solving Poisson took 0.933 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.006 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.003 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.029 ms + +This SCF took 6.194 ms, scf error = 1.485e-02 +------------- +SCF iter 7 +------------- + + Chebfilt 7, in Chebyshev filtering, lambda_cutoff = 0.478136, lowerbound = -0.222351, upperbound = 38.421193 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 2.813 ms +rank = 0, Distribute orbital to block cyclic format took 0.043 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.025 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.077 ms +rank = 0, finding HY took 0.177 ms +rank = 0, distributing HY into block cyclic form took 0.091 ms +rank = 0, finding Y'*HY took 0.023 ms +Rank 0, Project_Hamiltonian used 0.387 ms +Total time for projection: 0.388 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.023 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.070 ms +rank = 0, Solve_Generalized_EigenProblem used 0.108 ms + first calculated eigval = -0.222348569241277 + last calculated eigval = 0.376982934516169 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22234856924128 +lambda[ 2] = 0.05850915493016 +lambda[ 3] = 0.06683644332394 +lambda[ 4] = 0.07449981722407 +lambda[ 5] = 0.10949731684128 +lambda[ 6] = 0.11490845446196 +lambda[ 7] = 0.11621295229095 +lambda[ 8] = 0.33010107548508 +lambda[ 9] = 0.33605361349191 +lambda[ 10] = 0.36399772296637 +lambda[ 11] = 0.37189331396562 +lambda[ 12] = 0.37698293451617 +==subpsace eigenproblem: bcast eigvals took 0.001 ms +Total time for solving subspace eigenvalue problem: 0.110 ms +rank = 0, subspace rotation using ScaLAPACK took 0.022 ms +rank = 0, Distributing orbital back into band + domain format took 0.031 ms +rank = 0, Subspace_Rotation used 0.064 ms + +Total time for subspace rotation: 0.065 ms +collect_all_lambda took: 0.000 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.115564291609 calculate fermi energy took 0.005 ms +rank = 0, --- Calculate rho: sum over local bands took 0.005 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.007 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.030 ms +rank = 0, Calculating density and magnetization took 3.457 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.006 ms +rank = 0, Transfering density and magnetization took 0.007 ms +Etot = -9.049945356999 +Eband = 0.404699167729 +E1 = 3.117695365577 +E2 = 0.033351823306 +E3 = -4.280115420083 +Exc = -4.317995617698 +Esc = -12.498661549850 +Entropy = -0.002446319535 +dE = 0.000e+00, dEband = 4.011e-05 +rank = 0, Calculating/Estimating energy took 0.035 ms, Etot = -9.049945357, dEtot = 4.788e-06, dEband = 4.011e-05 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0053390869660, which took 0.003 ms + +iter_count = 36, r_2norm = 5.845e-07, tol*||rhs|| = 1.390e-06 + +Anderson update took 0.241 ms, out of which F'*F took 0.115 ms; b-Ax took 0.772 ms, out of which Lap took 0.753 ms +rank = 0, Mixing (+ precond) took 1.300 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000030965074, int_rho = 12.00000030965074, int_b + int_rho = 0.000e+00, checking this took 0.002 ms +2-norm of RHS = 36.2890587166951, which took 0.003 ms + +iter_count = 24, r_2norm = 2.489e-04, tol*||rhs|| = 3.629e-04 + +Anderson update took 0.158 ms, out of which F'*F took 0.075 ms; b-Ax took 0.539 ms, out of which Lap took 0.527 ms +Solving Poisson took 0.846 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.006 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.003 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.020 ms + +This SCF took 5.905 ms, scf error = 1.056e-02 +------------- +SCF iter 8 +------------- + + Chebfilt 8, in Chebyshev filtering, lambda_cutoff = 0.476983, lowerbound = -0.222349, upperbound = 38.421193 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 2.994 ms +rank = 0, Distribute orbital to block cyclic format took 0.039 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.034 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.080 ms +rank = 0, finding HY took 0.177 ms +rank = 0, distributing HY into block cyclic form took 0.060 ms +rank = 0, finding Y'*HY took 0.025 ms +Rank 0, Project_Hamiltonian used 0.378 ms +Total time for projection: 0.379 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.019 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.036 ms +rank = 0, Solve_Generalized_EigenProblem used 0.070 ms + first calculated eigval = -0.222320793065439 + last calculated eigval = 0.376322511992836 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22232079306544 +lambda[ 2] = 0.05855514834711 +lambda[ 3] = 0.06687430980659 +lambda[ 4] = 0.07453361527312 +lambda[ 5] = 0.10948900982231 +lambda[ 6] = 0.11515045428362 +lambda[ 7] = 0.11601510427129 +lambda[ 8] = 0.33004246530614 +lambda[ 9] = 0.33605087370960 +lambda[ 10] = 0.36318543074372 +lambda[ 11] = 0.37136239968324 +lambda[ 12] = 0.37632251199284 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.072 ms +rank = 0, subspace rotation using ScaLAPACK took 0.049 ms +rank = 0, Distributing orbital back into band + domain format took 0.032 ms +rank = 0, Subspace_Rotation used 0.098 ms + +Total time for subspace rotation: 0.099 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.115586039567 calculate fermi energy took 0.005 ms +rank = 0, --- Calculate rho: sum over local bands took 0.005 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.007 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.002 ms +rank = 0, Calculating density and magnetization took 3.596 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.005 ms +rank = 0, Transfering density and magnetization took 0.010 ms +Etot = -9.049942403770 +Eband = 0.405254632229 +E1 = 3.117124087063 +E2 = 0.033254435918 +E3 = -4.280509892785 +Exc = -4.318353858720 +Esc = -12.498661549850 +Entropy = -0.002561171360 +dE = 0.000e+00, dEband = 1.389e-04 +rank = 0, Calculating/Estimating energy took 0.025 ms, Etot = -9.049942404, dEtot = 7.383e-07, dEband = 1.389e-04 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0026591863922, which took 0.003 ms + +iter_count = 36, r_2norm = 1.826e-07, tol*||rhs|| = 6.923e-07 + +Anderson update took 0.226 ms, out of which F'*F took 0.137 ms; b-Ax took 0.837 ms, out of which Lap took 0.817 ms +rank = 0, Mixing (+ precond) took 1.365 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000030965074, int_rho = 12.00000030965074, int_b + int_rho = 1.776e-15, checking this took 0.002 ms +2-norm of RHS = 36.2887666989653, which took 0.003 ms + +iter_count = 18, r_2norm = 2.817e-04, tol*||rhs|| = 3.629e-04 + +Anderson update took 0.109 ms, out of which F'*F took 0.063 ms; b-Ax took 0.466 ms, out of which Lap took 0.457 ms +Solving Poisson took 0.713 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.006 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.004 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.022 ms + +This SCF took 6.004 ms, scf error = 9.417e-03 +------------- +SCF iter 9 +------------- + + Chebfilt 9, in Chebyshev filtering, lambda_cutoff = 0.476323, lowerbound = -0.222321, upperbound = 38.421193 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 3.003 ms +rank = 0, Distribute orbital to block cyclic format took 0.046 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.029 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.088 ms +rank = 0, finding HY took 0.173 ms +rank = 0, distributing HY into block cyclic form took 0.074 ms +rank = 0, finding Y'*HY took 0.025 ms +Rank 0, Project_Hamiltonian used 0.382 ms +Total time for projection: 0.383 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.020 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.041 ms +rank = 0, Solve_Generalized_EigenProblem used 0.072 ms + first calculated eigval = -0.222332359130683 + last calculated eigval = 0.375963183037201 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22233235913068 +lambda[ 2] = 0.05852585180586 +lambda[ 3] = 0.06685803034049 +lambda[ 4] = 0.07452105921079 +lambda[ 5] = 0.10949494133102 +lambda[ 6] = 0.11498461123042 +lambda[ 7] = 0.11617337083947 +lambda[ 8] = 0.32986282420978 +lambda[ 9] = 0.33600173165994 +lambda[ 10] = 0.36244407281943 +lambda[ 11] = 0.37084710980241 +lambda[ 12] = 0.37596318303720 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.074 ms +rank = 0, subspace rotation using ScaLAPACK took 0.020 ms +rank = 0, Distributing orbital back into band + domain format took 0.052 ms +rank = 0, Subspace_Rotation used 0.076 ms + +Total time for subspace rotation: 0.077 ms +collect_all_lambda took: 0.000 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.115582435628 calculate fermi energy took 0.023 ms +rank = 0, --- Calculate rho: sum over local bands took 0.005 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.010 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.005 ms +rank = 0, Calculating density and magnetization took 3.623 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.005 ms +rank = 0, Transfering density and magnetization took 0.006 ms +Etot = -9.049944804789 +Eband = 0.404952906488 +E1 = 3.117250860762 +E2 = 0.033131091181 +E3 = -4.280348573706 +Exc = -4.318224470430 +Esc = -12.498661549850 +Entropy = -0.002480034284 +dE = 0.000e+00, dEband = 7.543e-05 +rank = 0, Calculating/Estimating energy took 0.024 ms, Etot = -9.049944805, dEtot = 6.003e-07, dEband = 7.543e-05 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0005572603085, which took 0.003 ms + +iter_count = 36, r_2norm = 7.510e-08, tol*||rhs|| = 1.451e-07 + +Anderson update took 0.246 ms, out of which F'*F took 0.116 ms; b-Ax took 0.823 ms, out of which Lap took 0.803 ms +rank = 0, Mixing (+ precond) took 1.367 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000030965074, int_rho = 12.00000030965074, int_b + int_rho = -1.776e-15, checking this took 0.002 ms +2-norm of RHS = 36.2885921647513, which took 0.003 ms + +iter_count = 12, r_2norm = 3.331e-04, tol*||rhs|| = 3.629e-04 + +Anderson update took 0.074 ms, out of which F'*F took 0.080 ms; b-Ax took 0.385 ms, out of which Lap took 0.377 ms +Solving Poisson took 0.538 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.006 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.003 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.021 ms + +This SCF took 5.847 ms, scf error = 5.087e-03 +------------- +SCF iter 10 +------------- + + Chebfilt 10, in Chebyshev filtering, lambda_cutoff = 0.475963, lowerbound = -0.222332, upperbound = 38.421193 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 3.017 ms +rank = 0, Distribute orbital to block cyclic format took 0.065 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.025 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.093 ms +rank = 0, finding HY took 0.153 ms +rank = 0, distributing HY into block cyclic form took 0.038 ms +rank = 0, finding Y'*HY took 0.023 ms +Rank 0, Project_Hamiltonian used 0.325 ms +Total time for projection: 0.326 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.021 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.043 ms +rank = 0, Solve_Generalized_EigenProblem used 0.072 ms + first calculated eigval = -0.222326266967815 + last calculated eigval = 0.375742115499768 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22232626696782 +lambda[ 2] = 0.05853690528428 +lambda[ 3] = 0.06686608303764 +lambda[ 4] = 0.07452758683168 +lambda[ 5] = 0.10949464603141 +lambda[ 6] = 0.11505475923439 +lambda[ 7] = 0.11611017253887 +lambda[ 8] = 0.32985102551577 +lambda[ 9] = 0.33599792578673 +lambda[ 10] = 0.36185807355880 +lambda[ 11] = 0.37058532855453 +lambda[ 12] = 0.37574211549977 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.074 ms +rank = 0, subspace rotation using ScaLAPACK took 0.024 ms +rank = 0, Distributing orbital back into band + domain format took 0.033 ms +rank = 0, Subspace_Rotation used 0.069 ms + +Total time for subspace rotation: 0.070 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.115585828747 calculate fermi energy took 0.005 ms +rank = 0, --- Calculate rho: sum over local bands took 0.005 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.007 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.026 ms +rank = 0, Calculating density and magnetization took 3.581 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.007 ms +rank = 0, Transfering density and magnetization took 0.009 ms +Etot = -9.049938894899 +Eband = 0.405097037039 +E1 = 3.117157319403 +E2 = 0.033150383121 +E3 = -4.280432617027 +Exc = -4.318297857986 +Esc = -12.498661549850 +Entropy = -0.002516077412 +dE = 0.000e+00, dEband = 3.603e-05 +rank = 0, Calculating/Estimating energy took 0.025 ms, Etot = -9.049938895, dEtot = 1.477e-06, dEband = 3.603e-05 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0002892959558, which took 0.003 ms + +iter_count = 36, r_2norm = 1.965e-08, tol*||rhs|| = 7.531e-08 + +Anderson update took 0.380 ms, out of which F'*F took 0.140 ms; b-Ax took 0.965 ms, out of which Lap took 0.945 ms +rank = 0, Mixing (+ precond) took 1.622 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000030965074, int_rho = 12.00000030965074, int_b + int_rho = -3.553e-15, checking this took 0.002 ms +2-norm of RHS = 36.2885507482133, which took 0.004 ms + +iter_count = 12, r_2norm = 1.224e-04, tol*||rhs|| = 3.629e-04 + +Anderson update took 0.086 ms, out of which F'*F took 0.052 ms; b-Ax took 0.283 ms, out of which Lap took 0.277 ms +Solving Poisson took 0.578 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.006 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.004 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.030 ms + +This SCF took 6.240 ms, scf error = 8.577e-04 +The last 12 occupations of kpoints #1 are (Nelectron = 12): +lambda[ 1] = -0.22232626696782, occ[ 1] = 2.00000000000000 +lambda[ 2] = 0.05853690528428, occ[ 2] = 2.00000000000000 +lambda[ 3] = 0.06686608303764, occ[ 3] = 2.00000000000000 +lambda[ 4] = 0.07452758683168, occ[ 4] = 2.00000000000000 +lambda[ 5] = 0.10949464603141, occ[ 5] = 1.99672019719003 +lambda[ 6] = 0.11505475923439, occ[ 6] = 1.27243992388885 +lambda[ 7] = 0.11611017253887, occ[ 7] = 0.73084018836642 +lambda[ 8] = 0.32985102551577, occ[ 8] = 0.00000000000000 +lambda[ 9] = 0.33599792578673, occ[ 9] = 0.00000000000000 +lambda[ 10] = 0.36185807355880, occ[ 10] = 0.00000000000000 +lambda[ 11] = 0.37058532855453, occ[ 11] = 0.00000000000000 +lambda[ 12] = 0.37574211549977, occ[ 12] = 0.00000000000000 + +k = [0.000, 0.000, 0.000] +Occupation of state 11 (90%) = 0.000000000000000. +Occupation of state 12 (100%) = 0.000000000000000. +Start calculating local components of forces ... +time for sorting and interpolate pseudopotential: 0.256 ms, time for Allreduce/Reduce: 0.002 ms +Time for calculating local force components: 3.389 ms +Start Calculating nonlocal forces +force_nloc = + 0.00418619416686 -0.01446284077535 0.01360218442182 + -0.03041563941248 0.01429820369617 0.00673774528355 + -0.00284233473616 0.01521089112750 0.00999586435740 + 0.03465295218167 -0.02759095727094 -0.05108409929554 +force_loc = + -0.00006831952723 0.01035457467615 -0.01610658643469 + 0.01315278957531 -0.00776078662761 -0.00045010164255 + 0.00527126321722 -0.00817788190746 -0.00460342749041 + -0.02312035775464 0.01804819607372 0.03928074105215 +Time for calculating nonlocal force components: 0.243 ms +forces_xc: + -0.00061858239543 0.00156814610145 -0.00151265510491 + 0.00337550396409 -0.00203858506513 -0.00078608683320 + -0.00025820460387 -0.00177157851332 -0.00121211242208 + -0.00376184143441 0.00283835530755 0.00629521018295 +Time for calculating XC forces components: 9.652 ms + Cartesian force = + 0.00361093643397 -0.00266905420344 -0.00405622613640 + -0.01377570168332 0.00436989779775 0.00546238778918 + 0.00228236806696 0.00513249650104 0.00414115542629 + 0.00788239718239 -0.00683334009536 -0.00554731707906 +Start calculating exchange-correlation components of stress ... +Start calculating NLCC exchange-correlation components of stress ... +time for sorting and interpolate pseudopotential: 0.572 ms, time for Allreduce/Reduce: 0.002 ms +NLCC XC contribution to stress (GPa): + 74.956262074942742 0.075362096687124 -0.120777670805446 + 0.075362096687124 74.904112011917476 0.030532647442193 + -0.120777670805446 0.030532647442193 74.266957024156682 + +XC contribution to stress (GPa): + 72.966752211590801 0.058394622184715 -0.113565961959614 + 0.058394622184715 72.917859086053980 0.035185296218259 + -0.113565961959614 0.035185296218259 72.385846230692110 +Time for calculating exchange-correlation stress components: 9.987 ms +Start calculating local components of stress ... +time for sorting and interpolate pseudopotential: 0.566 ms, time for Allreduce/Reduce: 0.004 ms + +Electrostatics contribution to stress (GPa): + 159.585420605278870 0.625517856595739 0.799963704978106 + 0.625517856595739 158.088506648044046 -0.461769264302544 + 0.799963704978106 -0.461769264302544 145.899120381198372 +Time for calculating local stress components: 13.141 ms +Start calculating stress contributions from kinetic and nonlocal psp. + +Non-local contribution to stress (GPa): + -90.090859866337041 -0.410707692766102 0.658635706158708 + -0.410707692766102 -89.458839489716340 -0.152031147903145 + 0.658635706158708 -0.152031147903145 -84.458422438276457 + +Kinetic contribution to stress (GPa): + -137.095917726919964 0.277093668334641 0.116212936507677 + 0.277093668334641 -140.676215004501785 -0.238954772830260 + 0.116212936507677 -0.238954772830260 -167.357121329007470 +Time for calculating nonlocal+kinetic stress components: 0.576 ms + +Electronic contribution to stress (GPa): + 5.365395223612682 0.550298454348993 1.461246385684878 + 0.550298454348993 0.871311239879897 -0.817569888817689 + 1.461246385684878 -0.817569888817689 -33.530577155393445 +@Driver mode: single point #2, Total energy: -9.049939 +@Driver mode: total energy in eV unit: -246.261383 +@Driver mode: get raw header STATUS +@Driver mode: Sending message to socket: HAVEDATA ### +@Driver mode: get raw header GETFORCE +SPARC's electronic stress information is (Ha/Bohr^3): 0.000182 0.000019 0.000050 0.000030 -0.000028 -0.001140 +Virial matrix is (Ha): -0.086757 -0.008898 -0.023628 + -0.008898 -0.014089 0.013220 + -0.023628 0.013220 0.542183 +@Driver mode: Sending message to socket: FORCEREADY ### +@Driver mode: get raw header STATUS Y?Е +@Driver mode: Sending message to socket: READY ### +@Driver mode: get raw header POSDATA +Starting socket communication +Received from socket the following position data: +natoms: 4 +cell: 7.882993 0.000000 0.000000 + 0.000000 7.882993 0.000000 + 0.000000 0.000000 7.882993 +inverse cell 0.126855 0.000000 0.000000 + 0.000000 0.126855 0.000000 + 0.000000 0.000000 0.126855 + + +CELL_TYP: 0 + +[k1_red,k2_red,k3_red] = 0.0000 0.0000 0.0000 +After symmetry reduction, Nkpts_sym = 1 +k1[ 0]: 0.0000, k2[ 0]: 0.0000, k3[ 0]: 0.0000, kptwt[ 0]: 1.000 +Rbmax_x = 15.255328, Rbmax_y = 15.255328, Rbmax_z = 15.255328 +rlen_ex = 74088, nxp = 42, nyp = 42, nzp = 42 +time spent on qsort: 0.073 ms. +time spent on vectorized spline interp: 0.325 ms. +Z = 3,rb_x = 8.607664,rb_y = 8.607664,rb_z = 8.607664,error = 1.221E-09,Bint = -3.0000000012209 +Z = 3,rb_x = 5.283832,rb_y = 5.283832,rb_z = 5.283832,error = 6.846E-06,Bint = -3.0000068458383 +Z = 3,rb_x = 6.945748,rb_y = 6.945748,rb_z = 6.945748,error = 5.326E-07,Bint = -2.9999994674049 +Z = 3,rb_x = 6.114790,rb_y = 6.114790,rb_z = 6.114790,error = 1.347E-05,Bint = -2.9999865300007 +Z = 3,rb_x = 6.530269,rb_y = 6.530269,rb_z = 6.530269,error = 2.855E-06,Bint = -3.0000028546918 +dx = 0.525533, dy = 0.525533, dz = 0.525533, Ncube_x = 14, Ncube_y = 14, Ncube_z = 14 +ityp = 0, converged in 5 iters, err_cur = 5.33E-07, TOL = 1.00E-06, rb = {6.945748, 6.945748, 6.945748}, after proj to grid rb = {7.357460, 7.357460, 7.357460} +time for finding rb using bisection: 0.266 ms. +SocketSCFCOUNT is 4 +Start ground-state calculation. + +Computing nearest neighbor distance (5.024 Bohr) takes 0.000 ms + +WARNING: REFERENCE_CUFOFF (0.500000 Bohr) < MESH_SPACING (dx 0.525533 Bohr, dy 0.525533 Bohr, dz 0.525533 Bohr) in SCF#4 +Calculating electron density ... +Finding atoms that influence the local process domain ... + +Finding influencing atoms took 0.004 ms +Calculating pseudocharge density ... +the global sum of int_b = -12.0000000721872, sum_int_rho = 11.6707371439390 +PosCharge = 12.000000072187, NegCharge = -11.670737143939, scal_fac = 1.028212693353 +After scaling, int_rho = 12.0000000721872, PosCharge + NegCharge - NetCharge = 8.882e-15 +--Calculate Vref took 0.413 ms +--Calculate rho_guess took 1.824 ms + + integral of b = -12.0000000721872, + int{b} + Nelectron + NetCharge = -7.219e-08, + Esc = -12.4988054049168, + MPI_Allreduce took 0.012 ms + +Calculating b & b_ref took 4.757 ms +Finding atoms that has nonlocal influence on the local process domain ... +rank = 0, time for nonlocal influencing atoms: 0.017 ms + +Finding nonlocal influencing atoms in psi-domain took 0.026 ms +Calculate nonlocal projectors ... +rank = 0, Time for spherical harmonics: 0.020 ms + +Calculating nonlocal projectors in psi-domain took 0.062 ms +Finding atoms that has nonlocal influence on the local process domain ... +rank = 0, time for nonlocal influencing atoms: 0.008 ms + +Finding nonlocal influencing atoms in kptcomm_topo took 0.010 ms +Calculate nonlocal projectors ... +rank = 0, Time for spherical harmonics: 0.011 ms + +Calculating nonlocal projectors in kptcomm_topo took 0.231 ms +Initializing Kohn-Sham orbitals ... +Initializing electron density ... +Start SCF calculation ... +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000007218716, int_rho = 12.00000007218717, int_b + int_rho = 8.882e-15, checking this took 0.004 ms +2-norm of RHS = 36.0737143515258, which took 0.011 ms + +iter_count = 48, r_2norm = 1.703e-04, tol*||rhs|| = 3.607e-04 + +Anderson update took 0.324 ms, out of which F'*F took 0.150 ms; b-Ax took 1.086 ms, out of which Lap took 1.058 ms +Solving Poisson took 1.682 ms +rank = 0, XC calculation took 0.219 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.007 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.035 ms +rank = 0, Veff calculation and Bcast (non-blocking) took 0.063 ms +------------- +SCF iter 1 +------------- + +Time for setting up initial guess for Lanczos: 0.018 ms + +Start Lanczos algorithm ... +Wait for veff to be bcasted took 0.000 ms +rank = 0, One H*x took 0.036 ms + Lanczos iter 13, eigmin = -0.223567279, eigmax = 37.325783583, err_eigmin = 4.257e-04, err_eigmax = 8.783e-03, taking 0.631 ms. +rank = 0, Lanczos took 0.697 ms, eigmin = -0.223567278847, eigmax = 37.699041419163 + + Chebfilt 1, in Chebyshev filtering, lambda_cutoff = 0.475742, lowerbound = -0.323567, upperbound = 37.699041 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 3.090 ms +rank = 0, Distribute orbital to block cyclic format took 0.064 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.027 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.102 ms +rank = 0, finding HY took 0.188 ms +rank = 0, distributing HY into block cyclic form took 0.057 ms +rank = 0, finding Y'*HY took 0.024 ms +Rank 0, Project_Hamiltonian used 0.393 ms +Total time for projection: 0.394 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.029 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.055 ms +rank = 0, Solve_Generalized_EigenProblem used 0.098 ms + first calculated eigval = -0.224930450868294 + last calculated eigval = 0.379720821865733 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22493045086829 +lambda[ 2] = 0.04387822223458 +lambda[ 3] = 0.05904635177278 +lambda[ 4] = 0.06331402428530 +lambda[ 5] = 0.10443521206411 +lambda[ 6] = 0.10552426392967 +lambda[ 7] = 0.12371405788524 +lambda[ 8] = 0.32007229091493 +lambda[ 9] = 0.34992856371305 +lambda[ 10] = 0.36718921839459 +lambda[ 11] = 0.36960396189568 +lambda[ 12] = 0.37972082186573 +==subpsace eigenproblem: bcast eigvals took 0.001 ms +Total time for solving subspace eigenvalue problem: 0.100 ms +rank = 0, subspace rotation using ScaLAPACK took 0.054 ms +rank = 0, Distributing orbital back into band + domain format took 0.029 ms +rank = 0, Subspace_Rotation used 0.095 ms + +Total time for subspace rotation: 0.096 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.114750479969 calculate fermi energy took 0.005 ms +rank = 0, --- Calculate rho: sum over local bands took 0.005 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.008 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.002 ms +rank = 0, Calculating density and magnetization took 4.459 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.006 ms +rank = 0, Transfering density and magnetization took 0.007 ms +Etot = -9.123620856706 +Eband = 0.302538202372 +E1 = 3.230907385061 +E2 = 0.110115882266 +E3 = -4.242109385546 +Exc = -4.290251291755 +Esc = -12.498805404917 +Entropy = -0.000003250749 +dE = 0.000e+00, dEband = 2.564e-02 +rank = 0, Calculating/Estimating energy took 0.020 ms, Etot = -9.123620857, dEtot = 1.842e-02, dEband = 2.564e-02 +Start applying Kerker preconditioner ... +2-norm of RHS = 1.3195276914615, which took 0.003 ms + +iter_count = 30, r_2norm = 1.684e-04, tol*||rhs|| = 3.435e-04 + +Anderson update took 0.292 ms, out of which F'*F took 0.096 ms; b-Ax took 0.675 ms, out of which Lap took 0.659 ms +WARNING: The density after mixing has negative components! +rank = 0, Mixing (+ precond) took 1.198 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000007218716, int_rho = 12.00000007218717, int_b + int_rho = 1.776e-15, checking this took 0.003 ms +2-norm of RHS = 35.8466489946254, which took 0.003 ms + +iter_count = 48, r_2norm = 1.999e-04, tol*||rhs|| = 3.585e-04 + +Anderson update took 0.306 ms, out of which F'*F took 0.232 ms; b-Ax took 1.102 ms, out of which Lap took 1.075 ms +Solving Poisson took 1.635 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.005 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.004 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.022 ms + +This SCF took 7.635 ms, scf error = 3.722e-01 +------------- +SCF iter 2 +------------- + + Chebfilt 2, in Chebyshev filtering, lambda_cutoff = 0.479721, lowerbound = -0.224930, upperbound = 37.699041 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 2.808 ms +rank = 0, Distribute orbital to block cyclic format took 0.044 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.026 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.090 ms +rank = 0, finding HY took 0.152 ms +rank = 0, distributing HY into block cyclic form took 0.096 ms +rank = 0, finding Y'*HY took 0.027 ms +Rank 0, Project_Hamiltonian used 0.399 ms +Total time for projection: 0.400 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.024 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.046 ms +rank = 0, Solve_Generalized_EigenProblem used 0.078 ms + first calculated eigval = -0.222038753258631 + last calculated eigval = 0.369886029664366 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22203875325863 +lambda[ 2] = 0.05768542918446 +lambda[ 3] = 0.06422824996720 +lambda[ 4] = 0.06658204513513 +lambda[ 5] = 0.10262758067589 +lambda[ 6] = 0.10344941382761 +lambda[ 7] = 0.11226776317710 +lambda[ 8] = 0.32965276823793 +lambda[ 9] = 0.34904035699298 +lambda[ 10] = 0.35652856110416 +lambda[ 11] = 0.35806534116009 +lambda[ 12] = 0.36988602966437 +==subpsace eigenproblem: bcast eigvals took 0.001 ms +Total time for solving subspace eigenvalue problem: 0.081 ms +rank = 0, subspace rotation using ScaLAPACK took 0.021 ms +rank = 0, Distributing orbital back into band + domain format took 0.120 ms +rank = 0, Subspace_Rotation used 0.152 ms + +Total time for subspace rotation: 0.153 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.108027784847 calculate fermi energy took 0.005 ms +rank = 0, --- Calculate rho: sum over local bands took 0.005 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.010 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.002 ms +rank = 0, Calculating density and magnetization took 3.508 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.005 ms +rank = 0, Transfering density and magnetization took 0.006 ms +Etot = -9.066342574568 +Eband = 0.345274514831 +E1 = 3.179109736660 +E2 = 0.045054076517 +E3 = -4.233863472460 +Exc = -4.280480733547 +Esc = -12.498805404917 +Entropy = -0.000250083538 +dE = 0.000e+00, dEband = 1.068e-02 +rank = 0, Calculating/Estimating energy took 0.024 ms, Etot = -9.066342575, dEtot = 1.432e-02, dEband = 1.068e-02 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.6863300091882, which took 0.003 ms + +iter_count = 36, r_2norm = 2.986e-05, tol*||rhs|| = 1.787e-04 + +Anderson update took 0.207 ms, out of which F'*F took 0.149 ms; b-Ax took 0.757 ms, out of which Lap took 0.738 ms +rank = 0, Mixing (+ precond) took 1.299 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000007218716, int_rho = 12.00000007218715, int_b + int_rho = -1.066e-14, checking this took 0.002 ms +2-norm of RHS = 35.8445452165764, which took 0.003 ms + +iter_count = 42, r_2norm = 8.799e-05, tol*||rhs|| = 3.584e-04 + +Anderson update took 0.270 ms, out of which F'*F took 0.130 ms; b-Ax took 0.831 ms, out of which Lap took 0.808 ms +Solving Poisson took 1.268 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.005 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.003 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.019 ms + +This SCF took 6.357 ms, scf error = 2.477e-01 +------------- +SCF iter 3 +------------- + + Chebfilt 3, in Chebyshev filtering, lambda_cutoff = 0.469886, lowerbound = -0.222039, upperbound = 37.699041 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 2.825 ms +rank = 0, Distribute orbital to block cyclic format took 0.041 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.025 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.075 ms +rank = 0, finding HY took 0.169 ms +rank = 0, distributing HY into block cyclic form took 0.036 ms +rank = 0, finding Y'*HY took 0.023 ms +Rank 0, Project_Hamiltonian used 0.344 ms +Total time for projection: 0.345 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.023 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.042 ms +rank = 0, Solve_Generalized_EigenProblem used 0.078 ms + first calculated eigval = -0.222453782120964 + last calculated eigval = 0.363843662177371 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22245378212096 +lambda[ 2] = 0.05687371096465 +lambda[ 3] = 0.06389837917221 +lambda[ 4] = 0.06588870435261 +lambda[ 5] = 0.10196670121197 +lambda[ 6] = 0.10331951388174 +lambda[ 7] = 0.11263677092407 +lambda[ 8] = 0.32761561035901 +lambda[ 9] = 0.34454741354888 +lambda[ 10] = 0.35585845005957 +lambda[ 11] = 0.35843426757121 +lambda[ 12] = 0.36384366217737 +==subpsace eigenproblem: bcast eigvals took 0.001 ms +Total time for solving subspace eigenvalue problem: 0.080 ms +rank = 0, subspace rotation using ScaLAPACK took 0.021 ms +rank = 0, Distributing orbital back into band + domain format took 0.057 ms +rank = 0, Subspace_Rotation used 0.080 ms + +Total time for subspace rotation: 0.081 ms +collect_all_lambda took: 0.000 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.108081848620 calculate fermi energy took 0.005 ms +rank = 0, --- Calculate rho: sum over local bands took 0.005 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.010 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.005 ms +rank = 0, Calculating density and magnetization took 3.401 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.008 ms +rank = 0, Transfering density and magnetization took 0.009 ms +Etot = -9.062866962152 +Eband = 0.339143736301 +E1 = 3.183231893195 +E2 = 0.038581970120 +E3 = -4.227103755774 +Exc = -4.274770399567 +Esc = -12.498805404917 +Entropy = -0.000188572818 +dE = 0.000e+00, dEband = 1.533e-03 +rank = 0, Calculating/Estimating energy took 0.024 ms, Etot = -9.062866962, dEtot = 8.689e-04, dEband = 1.533e-03 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.1975683249486, which took 0.003 ms + +iter_count = 36, r_2norm = 1.654e-05, tol*||rhs|| = 5.143e-05 + +Anderson update took 0.224 ms, out of which F'*F took 0.136 ms; b-Ax took 0.782 ms, out of which Lap took 0.763 ms +rank = 0, Mixing (+ precond) took 1.294 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000007218716, int_rho = 12.00000007218716, int_b + int_rho = -5.329e-15, checking this took 0.002 ms +2-norm of RHS = 35.8355941193723, which took 0.003 ms + +iter_count = 36, r_2norm = 3.258e-04, tol*||rhs|| = 3.584e-04 + +Anderson update took 0.300 ms, out of which F'*F took 0.112 ms; b-Ax took 0.818 ms, out of which Lap took 0.796 ms +Solving Poisson took 1.276 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.006 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.004 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.025 ms + +This SCF took 6.263 ms, scf error = 1.752e-01 +------------- +SCF iter 4 +------------- + + Chebfilt 4, in Chebyshev filtering, lambda_cutoff = 0.463844, lowerbound = -0.222454, upperbound = 37.699041 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 3.102 ms +rank = 0, Distribute orbital to block cyclic format took 0.049 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.025 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.082 ms +rank = 0, finding HY took 0.170 ms +rank = 0, distributing HY into block cyclic form took 0.063 ms +rank = 0, finding Y'*HY took 0.025 ms +Rank 0, Project_Hamiltonian used 0.362 ms +Total time for projection: 0.363 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.023 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.060 ms +rank = 0, Solve_Generalized_EigenProblem used 0.092 ms + first calculated eigval = -0.222166869256774 + last calculated eigval = 0.362557241175208 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22216686925677 +lambda[ 2] = 0.05816021812143 +lambda[ 3] = 0.06424878054538 +lambda[ 4] = 0.06627342627631 +lambda[ 5] = 0.10309307380269 +lambda[ 6] = 0.10621830673288 +lambda[ 7] = 0.10797013082392 +lambda[ 8] = 0.32923478599299 +lambda[ 9] = 0.34331651962333 +lambda[ 10] = 0.35415133666731 +lambda[ 11] = 0.35680081476453 +lambda[ 12] = 0.36255724117521 +==subpsace eigenproblem: bcast eigvals took 0.001 ms +Total time for solving subspace eigenvalue problem: 0.094 ms +rank = 0, subspace rotation using ScaLAPACK took 0.021 ms +rank = 0, Distributing orbital back into band + domain format took 0.029 ms +rank = 0, Subspace_Rotation used 0.065 ms + +Total time for subspace rotation: 0.066 ms +collect_all_lambda took: 0.000 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.107127157758 calculate fermi energy took 0.005 ms +rank = 0, --- Calculate rho: sum over local bands took 0.005 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.008 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.005 ms +rank = 0, Calculating density and magnetization took 3.687 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.006 ms +rank = 0, Transfering density and magnetization took 0.007 ms +Etot = -9.055373086059 +Eband = 0.352764013504 +E1 = 3.176250567753 +E2 = 0.036250357147 +E3 = -4.230990221696 +Exc = -4.277912016740 +Esc = -12.498805404917 +Entropy = -0.002410110206 +dE = 0.000e+00, dEband = 3.405e-03 +rank = 0, Calculating/Estimating energy took 0.074 ms, Etot = -9.055373086, dEtot = 1.873e-03, dEband = 3.405e-03 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0825569822169, which took 0.003 ms + +iter_count = 36, r_2norm = 6.569e-06, tol*||rhs|| = 2.149e-05 + +Anderson update took 0.212 ms, out of which F'*F took 0.158 ms; b-Ax took 0.899 ms, out of which Lap took 0.878 ms +rank = 0, Mixing (+ precond) took 1.380 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000007218716, int_rho = 12.00000007218716, int_b + int_rho = -5.329e-15, checking this took 0.002 ms +2-norm of RHS = 35.8343422553889, which took 0.003 ms + +iter_count = 36, r_2norm = 8.962e-05, tol*||rhs|| = 3.583e-04 + +Anderson update took 0.285 ms, out of which F'*F took 0.184 ms; b-Ax took 0.814 ms, out of which Lap took 0.793 ms +Solving Poisson took 1.249 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.006 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.004 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.021 ms + +This SCF took 6.675 ms, scf error = 3.524e-02 +------------- +SCF iter 5 +------------- + + Chebfilt 5, in Chebyshev filtering, lambda_cutoff = 0.462557, lowerbound = -0.222167, upperbound = 37.699041 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 3.010 ms +rank = 0, Distribute orbital to block cyclic format took 0.045 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.024 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.083 ms +rank = 0, finding HY took 0.152 ms +rank = 0, distributing HY into block cyclic form took 0.091 ms +rank = 0, finding Y'*HY took 0.025 ms +Rank 0, Project_Hamiltonian used 0.383 ms +Total time for projection: 0.384 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.062 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.046 ms +rank = 0, Solve_Generalized_EigenProblem used 0.119 ms + first calculated eigval = -0.222069671630597 + last calculated eigval = 0.361331946007807 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22206967163060 +lambda[ 2] = 0.05838871142454 +lambda[ 3] = 0.06437200971298 +lambda[ 4] = 0.06633340063821 +lambda[ 5] = 0.10318658554158 +lambda[ 6] = 0.10676232936600 +lambda[ 7] = 0.10743851887424 +lambda[ 8] = 0.32952724334709 +lambda[ 9] = 0.34172398093974 +lambda[ 10] = 0.35371977028002 +lambda[ 11] = 0.35667406509860 +lambda[ 12] = 0.36133194600781 +==subpsace eigenproblem: bcast eigvals took 0.001 ms +Total time for solving subspace eigenvalue problem: 0.121 ms +rank = 0, subspace rotation using ScaLAPACK took 0.024 ms +rank = 0, Distributing orbital back into band + domain format took 0.033 ms +rank = 0, Subspace_Rotation used 0.079 ms + +Total time for subspace rotation: 0.080 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.107130810317 calculate fermi energy took 0.005 ms +rank = 0, --- Calculate rho: sum over local bands took 0.005 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.008 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.004 ms +rank = 0, Calculating density and magnetization took 3.722 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.007 ms +rank = 0, Transfering density and magnetization took 0.013 ms +Etot = -9.055410239740 +Eband = 0.354625181397 +E1 = 3.174491847483 +E2 = 0.036287102228 +E3 = -4.232413625428 +Exc = -4.279122065395 +Esc = -12.498805404917 +Entropy = -0.002726321508 +dE = 0.000e+00, dEband = 4.653e-04 +rank = 0, Calculating/Estimating energy took 0.020 ms, Etot = -9.055410240, dEtot = 9.288e-06, dEband = 4.653e-04 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0243604600172, which took 0.025 ms + +iter_count = 36, r_2norm = 1.727e-06, tol*||rhs|| = 6.342e-06 + +Anderson update took 0.214 ms, out of which F'*F took 0.117 ms; b-Ax took 0.815 ms, out of which Lap took 0.795 ms +rank = 0, Mixing (+ precond) took 1.473 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000007218716, int_rho = 12.00000007218716, int_b + int_rho = -8.882e-15, checking this took 0.002 ms +2-norm of RHS = 35.8325393315060, which took 0.003 ms + +iter_count = 30, r_2norm = 2.142e-04, tol*||rhs|| = 3.583e-04 + +Anderson update took 0.204 ms, out of which F'*F took 0.099 ms; b-Ax took 0.637 ms, out of which Lap took 0.620 ms +Solving Poisson took 1.001 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.005 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.003 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.048 ms + +This SCF took 6.522 ms, scf error = 4.349e-02 +------------- +SCF iter 6 +------------- + + Chebfilt 6, in Chebyshev filtering, lambda_cutoff = 0.461332, lowerbound = -0.222070, upperbound = 37.699041 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 2.837 ms +rank = 0, Distribute orbital to block cyclic format took 0.050 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.029 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.142 ms +rank = 0, finding HY took 0.292 ms +rank = 0, distributing HY into block cyclic form took 0.069 ms +rank = 0, finding Y'*HY took 0.025 ms +Rank 0, Project_Hamiltonian used 0.544 ms +Total time for projection: 0.544 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.024 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.048 ms +rank = 0, Solve_Generalized_EigenProblem used 0.074 ms + first calculated eigval = -0.222086782574909 + last calculated eigval = 0.359746185329462 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22208678257491 +lambda[ 2] = 0.05832229371313 +lambda[ 3] = 0.06434259990348 +lambda[ 4] = 0.06632943629777 +lambda[ 5] = 0.10323588259829 +lambda[ 6] = 0.10659480010254 +lambda[ 7] = 0.10759229259925 +lambda[ 8] = 0.32923104147067 +lambda[ 9] = 0.34006026675407 +lambda[ 10] = 0.35341555818597 +lambda[ 11] = 0.35635208658031 +lambda[ 12] = 0.35974618532946 +==subpsace eigenproblem: bcast eigvals took 0.001 ms +Total time for solving subspace eigenvalue problem: 0.076 ms +rank = 0, subspace rotation using ScaLAPACK took 0.021 ms +rank = 0, Distributing orbital back into band + domain format took 0.081 ms +rank = 0, Subspace_Rotation used 0.113 ms + +Total time for subspace rotation: 0.118 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.107126853776 calculate fermi energy took 0.005 ms +rank = 0, --- Calculate rho: sum over local bands took 0.005 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.012 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.005 ms +rank = 0, Calculating density and magnetization took 3.639 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.006 ms +rank = 0, Transfering density and magnetization took 0.007 ms +Etot = -9.055228352598 +Eband = 0.354344386133 +E1 = 3.174421137227 +E2 = 0.035771311790 +E3 = -4.232277201964 +Exc = -4.279028503621 +Esc = -12.498805404917 +Entropy = -0.002665857593 +dE = 0.000e+00, dEband = 7.020e-05 +rank = 0, Calculating/Estimating energy took 0.030 ms, Etot = -9.055228353, dEtot = 4.547e-05, dEband = 7.020e-05 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0118002929152, which took 0.003 ms + +iter_count = 36, r_2norm = 9.879e-07, tol*||rhs|| = 3.072e-06 + +Anderson update took 0.234 ms, out of which F'*F took 0.479 ms; b-Ax took 1.139 ms, out of which Lap took 1.118 ms +rank = 0, Mixing (+ precond) took 1.632 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000007218716, int_rho = 12.00000007218716, int_b + int_rho = -8.882e-15, checking this took 0.002 ms +2-norm of RHS = 35.8319571141626, which took 0.003 ms + +iter_count = 24, r_2norm = 2.238e-04, tol*||rhs|| = 3.583e-04 + +Anderson update took 0.137 ms, out of which F'*F took 0.079 ms; b-Ax took 0.470 ms, out of which Lap took 0.457 ms +Solving Poisson took 0.727 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.007 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.008 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.027 ms + +This SCF took 6.305 ms, scf error = 9.057e-03 +------------- +SCF iter 7 +------------- + + Chebfilt 7, in Chebyshev filtering, lambda_cutoff = 0.459746, lowerbound = -0.222087, upperbound = 37.699041 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 3.028 ms +rank = 0, Distribute orbital to block cyclic format took 0.088 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.032 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.145 ms +rank = 0, finding HY took 0.195 ms +rank = 0, distributing HY into block cyclic form took 0.076 ms +rank = 0, finding Y'*HY took 0.025 ms +Rank 0, Project_Hamiltonian used 0.460 ms +Total time for projection: 0.461 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.032 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.057 ms +rank = 0, Solve_Generalized_EigenProblem used 0.103 ms + first calculated eigval = -0.222093030108758 + last calculated eigval = 0.358532981205188 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22209303010876 +lambda[ 2] = 0.05829143546852 +lambda[ 3] = 0.06434146160530 +lambda[ 4] = 0.06632633271614 +lambda[ 5] = 0.10325067774799 +lambda[ 6] = 0.10646365277523 +lambda[ 7] = 0.10771248006182 +lambda[ 8] = 0.32906531399564 +lambda[ 9] = 0.33885086503291 +lambda[ 10] = 0.35331437920185 +lambda[ 11] = 0.35622852115258 +lambda[ 12] = 0.35853298120519 +==subpsace eigenproblem: bcast eigvals took 0.001 ms +Total time for solving subspace eigenvalue problem: 0.106 ms +rank = 0, subspace rotation using ScaLAPACK took 0.024 ms +rank = 0, Distributing orbital back into band + domain format took 0.034 ms +rank = 0, Subspace_Rotation used 0.072 ms + +Total time for subspace rotation: 0.073 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.107123325679 calculate fermi energy took 0.005 ms +rank = 0, --- Calculate rho: sum over local bands took 0.005 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.012 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.002 ms +rank = 0, Calculating density and magnetization took 3.816 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.010 ms +rank = 0, Transfering density and magnetization took 0.015 ms +Etot = -9.055232081970 +Eband = 0.354141856292 +E1 = 3.174441264020 +E2 = 0.035634603130 +E3 = -4.232181552853 +Exc = -4.278956536540 +Esc = -12.498805404917 +Entropy = -0.002600210548 +dE = 0.000e+00, dEband = 5.063e-05 +rank = 0, Calculating/Estimating energy took 0.027 ms, Etot = -9.055232082, dEtot = 9.323e-07, dEband = 5.063e-05 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0053749623181, which took 0.003 ms + +iter_count = 36, r_2norm = 4.374e-07, tol*||rhs|| = 1.399e-06 + +Anderson update took 0.270 ms, out of which F'*F took 0.115 ms; b-Ax took 0.741 ms, out of which Lap took 0.721 ms +rank = 0, Mixing (+ precond) took 1.309 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000007218716, int_rho = 12.00000007218717, int_b + int_rho = 1.776e-15, checking this took 0.002 ms +2-norm of RHS = 35.8316602634423, which took 0.003 ms + +iter_count = 18, r_2norm = 2.717e-04, tol*||rhs|| = 3.583e-04 + +Anderson update took 0.106 ms, out of which F'*F took 0.056 ms; b-Ax took 0.442 ms, out of which Lap took 0.431 ms +Solving Poisson took 0.651 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.005 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.004 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.020 ms + +This SCF took 6.082 ms, scf error = 6.056e-03 +------------- +SCF iter 8 +------------- + + Chebfilt 8, in Chebyshev filtering, lambda_cutoff = 0.458533, lowerbound = -0.222093, upperbound = 37.699041 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 3.044 ms +rank = 0, Distribute orbital to block cyclic format took 0.044 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.026 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.083 ms +rank = 0, finding HY took 0.198 ms +rank = 0, distributing HY into block cyclic form took 0.099 ms +rank = 0, finding Y'*HY took 0.025 ms +Rank 0, Project_Hamiltonian used 0.434 ms +Total time for projection: 0.435 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.023 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.082 ms +rank = 0, Solve_Generalized_EigenProblem used 0.114 ms + first calculated eigval = -0.222084261408404 + last calculated eigval = 0.357753296159864 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22208426140840 +lambda[ 2] = 0.05830849680833 +lambda[ 3] = 0.06435105890583 +lambda[ 4] = 0.06633389812081 +lambda[ 5] = 0.10326640208875 +lambda[ 6] = 0.10650047082869 +lambda[ 7] = 0.10767261886474 +lambda[ 8] = 0.32903546633160 +lambda[ 9] = 0.33795401338977 +lambda[ 10] = 0.35319767916462 +lambda[ 11] = 0.35614049528157 +lambda[ 12] = 0.35775329615986 +==subpsace eigenproblem: bcast eigvals took 0.001 ms +Total time for solving subspace eigenvalue problem: 0.117 ms +rank = 0, subspace rotation using ScaLAPACK took 0.022 ms +rank = 0, Distributing orbital back into band + domain format took 0.031 ms +rank = 0, Subspace_Rotation used 0.064 ms + +Total time for subspace rotation: 0.065 ms +collect_all_lambda took: 0.000 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.107121988793 calculate fermi energy took 0.009 ms +rank = 0, --- Calculate rho: sum over local bands took 0.005 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.007 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.002 ms +rank = 0, Calculating density and magnetization took 3.725 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.005 ms +rank = 0, Transfering density and magnetization took 0.009 ms +Etot = -9.055233024613 +Eband = 0.354303664782 +E1 = 3.174281139394 +E2 = 0.035627348813 +E3 = -4.232306331358 +Exc = -4.279066820722 +Esc = -12.498805404917 +Entropy = -0.002624585695 +dE = 0.000e+00, dEband = 4.045e-05 +rank = 0, Calculating/Estimating energy took 0.023 ms, Etot = -9.055233025, dEtot = 2.357e-07, dEband = 4.045e-05 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0026745499350, which took 0.003 ms + +iter_count = 36, r_2norm = 1.688e-07, tol*||rhs|| = 6.963e-07 + +Anderson update took 0.227 ms, out of which F'*F took 0.114 ms; b-Ax took 0.736 ms, out of which Lap took 0.717 ms +rank = 0, Mixing (+ precond) took 1.243 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000007218716, int_rho = 12.00000007218716, int_b + int_rho = -7.105e-15, checking this took 0.002 ms +2-norm of RHS = 35.8314972312419, which took 0.003 ms + +iter_count = 18, r_2norm = 1.579e-04, tol*||rhs|| = 3.583e-04 + +Anderson update took 0.105 ms, out of which F'*F took 0.057 ms; b-Ax took 0.454 ms, out of which Lap took 0.444 ms +Solving Poisson took 0.656 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.005 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.004 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.119 ms + +This SCF took 6.107 ms, scf error = 2.075e-03 +------------- +SCF iter 9 +------------- + + Chebfilt 9, in Chebyshev filtering, lambda_cutoff = 0.457753, lowerbound = -0.222084, upperbound = 37.699041 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 3.043 ms +rank = 0, Distribute orbital to block cyclic format took 0.051 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.026 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.092 ms +rank = 0, finding HY took 0.179 ms +rank = 0, distributing HY into block cyclic form took 0.065 ms +rank = 0, finding Y'*HY took 0.025 ms +Rank 0, Project_Hamiltonian used 0.388 ms +Total time for projection: 0.389 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.022 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.062 ms +rank = 0, Solve_Generalized_EigenProblem used 0.103 ms + first calculated eigval = -0.222079418309814 + last calculated eigval = 0.357163561738991 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22207941830981 +lambda[ 2] = 0.05831875831747 +lambda[ 3] = 0.06435682755437 +lambda[ 4] = 0.06633811654397 +lambda[ 5] = 0.10326875527738 +lambda[ 6] = 0.10652920897434 +lambda[ 7] = 0.10764883375400 +lambda[ 8] = 0.32901849437111 +lambda[ 9] = 0.33729302666403 +lambda[ 10] = 0.35310672491721 +lambda[ 11] = 0.35605834253599 +lambda[ 12] = 0.35716356173899 +==subpsace eigenproblem: bcast eigvals took 0.001 ms +Total time for solving subspace eigenvalue problem: 0.105 ms +rank = 0, subspace rotation using ScaLAPACK took 0.021 ms +rank = 0, Distributing orbital back into band + domain format took 0.030 ms +rank = 0, Subspace_Rotation used 0.064 ms + +Total time for subspace rotation: 0.065 ms +collect_all_lambda took: 0.000 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.107124185417 calculate fermi energy took 0.005 ms +rank = 0, --- Calculate rho: sum over local bands took 0.005 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.008 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.005 ms +rank = 0, Calculating density and magnetization took 3.683 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.009 ms +rank = 0, Transfering density and magnetization took 0.057 ms +Etot = -9.055232452629 +Eband = 0.354393376725 +E1 = 3.174192261200 +E2 = 0.035622205146 +E3 = -4.232381852675 +Exc = -4.279133251862 +Esc = -12.498805404917 +Entropy = -0.002639081304 +dE = 0.000e+00, dEband = 2.243e-05 +rank = 0, Calculating/Estimating energy took 0.028 ms, Etot = -9.055232453, dEtot = 1.430e-07, dEband = 2.243e-05 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0005964058882, which took 0.003 ms + +iter_count = 36, r_2norm = 5.439e-08, tol*||rhs|| = 1.553e-07 + +Anderson update took 0.258 ms, out of which F'*F took 0.147 ms; b-Ax took 0.824 ms, out of which Lap took 0.804 ms +rank = 0, Mixing (+ precond) took 1.397 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000007218716, int_rho = 12.00000007218716, int_b + int_rho = -8.882e-15, checking this took 0.002 ms +2-norm of RHS = 35.8313204585634, which took 0.003 ms + +iter_count = 12, r_2norm = 2.176e-04, tol*||rhs|| = 3.583e-04 + +Anderson update took 0.067 ms, out of which F'*F took 0.037 ms; b-Ax took 0.484 ms, out of which Lap took 0.478 ms +Solving Poisson took 0.667 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.006 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.003 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.026 ms + +This SCF took 6.187 ms, scf error = 1.682e-03 +------------- +SCF iter 10 +------------- + + Chebfilt 10, in Chebyshev filtering, lambda_cutoff = 0.457164, lowerbound = -0.222079, upperbound = 37.699041 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 3.106 ms +rank = 0, Distribute orbital to block cyclic format took 0.039 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.026 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.076 ms +rank = 0, finding HY took 0.187 ms +rank = 0, distributing HY into block cyclic form took 0.042 ms +rank = 0, finding Y'*HY took 0.023 ms +Rank 0, Project_Hamiltonian used 0.342 ms +Total time for projection: 0.343 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.019 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.077 ms +rank = 0, Solve_Generalized_EigenProblem used 0.112 ms + first calculated eigval = -0.222080571062254 + last calculated eigval = 0.356697680322432 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22208057106225 +lambda[ 2] = 0.05831149274805 +lambda[ 3] = 0.06435640444856 +lambda[ 4] = 0.06633785554086 +lambda[ 5] = 0.10327248745024 +lambda[ 6] = 0.10650150954850 +lambda[ 7] = 0.10767603893313 +lambda[ 8] = 0.32897795226803 +lambda[ 9] = 0.33681761712897 +lambda[ 10] = 0.35304357549329 +lambda[ 11] = 0.35600050342300 +lambda[ 12] = 0.35669768032243 +==subpsace eigenproblem: bcast eigvals took 0.001 ms +Total time for solving subspace eigenvalue problem: 0.114 ms +rank = 0, subspace rotation using ScaLAPACK took 0.022 ms +rank = 0, Distributing orbital back into band + domain format took 0.034 ms +rank = 0, Subspace_Rotation used 0.086 ms + +Total time for subspace rotation: 0.087 ms +collect_all_lambda took: 0.000 ms +Calculate Efermi locally took: 0.032 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.107124367742 calculate fermi energy took 0.044 ms +rank = 0, --- Calculate rho: sum over local bands took 0.005 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.010 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.005 ms +rank = 0, Calculating density and magnetization took 3.750 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.005 ms +rank = 0, Transfering density and magnetization took 0.011 ms +Etot = -9.055233766858 +Eband = 0.354351259089 +E1 = 3.174190735375 +E2 = 0.035589171249 +E3 = -4.232368608544 +Exc = -4.279125377942 +Esc = -12.498805404917 +Entropy = -0.002624415758 +dE = 0.000e+00, dEband = 1.053e-05 +rank = 0, Calculating/Estimating energy took 0.024 ms, Etot = -9.055233767, dEtot = 3.286e-07, dEband = 1.053e-05 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0002038134805, which took 0.003 ms + +iter_count = 36, r_2norm = 1.797e-08, tol*||rhs|| = 5.306e-08 + +Anderson update took 0.216 ms, out of which F'*F took 0.170 ms; b-Ax took 0.829 ms, out of which Lap took 0.784 ms +rank = 0, Mixing (+ precond) took 1.353 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000007218716, int_rho = 12.00000007218716, int_b + int_rho = -8.882e-15, checking this took 0.002 ms +2-norm of RHS = 35.8313152616333, which took 0.003 ms + +iter_count = 12, r_2norm = 7.645e-05, tol*||rhs|| = 3.583e-04 + +Anderson update took 0.076 ms, out of which F'*F took 0.038 ms; b-Ax took 0.291 ms, out of which Lap took 0.283 ms +Solving Poisson took 0.502 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.005 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.006 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.111 ms + +This SCF took 6.011 ms, scf error = 1.492e-03 +------------- +SCF iter 11 +------------- + + Chebfilt 11, in Chebyshev filtering, lambda_cutoff = 0.456698, lowerbound = -0.222081, upperbound = 37.699041 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 3.056 ms +rank = 0, Distribute orbital to block cyclic format took 0.042 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.029 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.101 ms +rank = 0, finding HY took 0.199 ms +rank = 0, distributing HY into block cyclic form took 0.039 ms +rank = 0, finding Y'*HY took 0.024 ms +Rank 0, Project_Hamiltonian used 0.384 ms +Total time for projection: 0.385 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.047 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.038 ms +rank = 0, Solve_Generalized_EigenProblem used 0.097 ms + first calculated eigval = -0.222079871248077 + last calculated eigval = 0.356398282537413 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22207987124808 +lambda[ 2] = 0.05831409405178 +lambda[ 3] = 0.06435683654702 +lambda[ 4] = 0.06633838976720 +lambda[ 5] = 0.10327122480474 +lambda[ 6] = 0.10651384608873 +lambda[ 7] = 0.10766501574863 +lambda[ 8] = 0.32896445648154 +lambda[ 9] = 0.33649413178688 +lambda[ 10] = 0.35298461765343 +lambda[ 11] = 0.35594528003084 +lambda[ 12] = 0.35639828253741 +==subpsace eigenproblem: bcast eigvals took 0.001 ms +Total time for solving subspace eigenvalue problem: 0.099 ms +rank = 0, subspace rotation using ScaLAPACK took 0.020 ms +rank = 0, Distributing orbital back into band + domain format took 0.028 ms +rank = 0, Subspace_Rotation used 0.059 ms + +Total time for subspace rotation: 0.060 ms +collect_all_lambda took: 0.000 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.107124831503 calculate fermi energy took 0.004 ms +rank = 0, --- Calculate rho: sum over local bands took 0.005 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.008 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.003 ms +rank = 0, Calculating density and magnetization took 3.651 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.007 ms +rank = 0, Transfering density and magnetization took 0.011 ms +Etot = -9.055230179659 +Eband = 0.354371861406 +E1 = 3.174183680052 +E2 = 0.035594553482 +E3 = -4.232379769672 +Exc = -4.279134833444 +Esc = -12.498805404917 +Entropy = -0.002630698946 +dE = 0.000e+00, dEband = 5.151e-06 +rank = 0, Calculating/Estimating energy took 0.034 ms, Etot = -9.055230180, dEtot = 8.968e-07, dEband = 5.151e-06 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0000357426203, which took 0.028 ms + +iter_count = 36, r_2norm = 5.732e-09, tol*||rhs|| = 9.305e-09 + +Anderson update took 0.282 ms, out of which F'*F took 0.149 ms; b-Ax took 0.840 ms, out of which Lap took 0.769 ms +rank = 0, Mixing (+ precond) took 1.439 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000007218716, int_rho = 12.00000007218715, int_b + int_rho = -1.066e-14, checking this took 0.002 ms +2-norm of RHS = 35.8312937419883, which took 0.003 ms + +iter_count = 6, r_2norm = 9.421e-05, tol*||rhs|| = 3.583e-04 + +Anderson update took 0.035 ms, out of which F'*F took 0.019 ms; b-Ax took 0.116 ms, out of which Lap took 0.113 ms +Solving Poisson took 0.236 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.005 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.003 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.049 ms + +This SCF took 5.698 ms, scf error = 8.829e-05 +The last 12 occupations of kpoints #1 are (Nelectron = 12): +lambda[ 1] = -0.22207987124808, occ[ 1] = 2.00000000000000 +lambda[ 2] = 0.05831409405178, occ[ 2] = 2.00000000000000 +lambda[ 3] = 0.06435683654702, occ[ 3] = 2.00000000000000 +lambda[ 4] = 0.06633838976720, occ[ 4] = 2.00000000000000 +lambda[ 5] = 0.10327122480474, occ[ 5] = 1.96596143380237 +lambda[ 6] = 0.10651384608873, occ[ 6] = 1.31091368981863 +lambda[ 7] = 0.10766501574863, occ[ 7] = 0.72312494869287 +lambda[ 8] = 0.32896445648154, occ[ 8] = 0.00000000000000 +lambda[ 9] = 0.33649413178688, occ[ 9] = 0.00000000000000 +lambda[ 10] = 0.35298461765343, occ[ 10] = 0.00000000000000 +lambda[ 11] = 0.35594528003084, occ[ 11] = 0.00000000000000 +lambda[ 12] = 0.35639828253741, occ[ 12] = 0.00000000000000 + +k = [0.000, 0.000, 0.000] +Occupation of state 11 (90%) = 0.000000000000000. +Occupation of state 12 (100%) = 0.000000000000000. +Start calculating local components of forces ... +time for sorting and interpolate pseudopotential: 0.263 ms, time for Allreduce/Reduce: 0.002 ms +Time for calculating local force components: 3.298 ms +Start Calculating nonlocal forces +force_nloc = + -0.02835787237028 -0.02221776247233 -0.00217163230537 + 0.02162150139952 -0.00325774703986 0.01519510948330 + -0.00562440670282 0.00189547894684 0.00569437360360 + 0.00824623872376 0.01791611581546 -0.01531723353313 +force_loc = + 0.02901089034473 0.01535759400983 0.00153284762330 + -0.02522984553782 0.00327851440611 -0.01139628599983 + 0.00774719402181 -0.00280933615710 -0.00173217680591 + -0.00845046397574 -0.01089243614490 0.00760424360270 +Time for calculating nonlocal force components: 0.285 ms +forces_xc: + 0.00335430582542 0.00301513672904 0.00049030706765 + -0.00228339626370 0.00049612644800 -0.00140848276651 + 0.00060132387252 -0.00063672032804 -0.00072551925634 + -0.00063303527821 -0.00218236971213 0.00226993077381 +Time for calculating XC forces components: 9.555 ms + Cartesian force = + 0.00400671528507 -0.00383568035870 -0.00015734798624 + -0.00589234891680 0.00052624518903 0.00238147034514 + 0.00272350267671 -0.00154122616353 0.00322780716953 + -0.00083786904498 0.00485066133320 -0.00545192952844 +Start calculating exchange-correlation components of stress ... +Start calculating NLCC exchange-correlation components of stress ... +time for sorting and interpolate pseudopotential: 0.561 ms, time for Allreduce/Reduce: 0.002 ms +NLCC XC contribution to stress (GPa): + 71.599581056872694 0.058747037698268 0.043547791011374 + 0.058747037698268 72.330340244079878 0.009071480504877 + 0.043547791011374 0.009071480504877 72.614883076916698 + +XC contribution to stress (GPa): + 69.259840319289367 0.055323938142913 0.039171142195152 + 0.055323938142913 69.886731825180149 0.006566869647884 + 0.039171142195152 0.006566869647884 70.138927678139666 +Time for calculating exchange-correlation stress components: 9.980 ms +Start calculating local components of stress ... +time for sorting and interpolate pseudopotential: 0.552 ms, time for Allreduce/Reduce: 1.153 ms + +Electrostatics contribution to stress (GPa): + 140.847435017224228 -0.116817734043558 -0.083042116227845 + -0.116817734043558 151.708380388101830 0.145034356218858 + -0.083042116227845 0.145034356218858 157.416544088891357 +Time for calculating local stress components: 14.080 ms +Start calculating stress contributions from kinetic and nonlocal psp. + +Non-local contribution to stress (GPa): + -80.245205880085607 -0.300593189552308 -0.231211606189919 + -0.300593189552308 -84.475654108997475 -0.048111640458320 + -0.231211606189919 -0.048111640458320 -87.130770250869077 + +Kinetic contribution to stress (GPa): + -158.805284115989252 -0.054848924709465 0.009345431567522 + -0.054848924709465 -138.347001187865118 0.072992837488599 + 0.009345431567522 0.072992837488599 -125.109089935603336 +Time for calculating nonlocal+kinetic stress components: 0.626 ms + +Electronic contribution to stress (GPa): + -28.943214659561260 -0.416935910162418 -0.265737148655090 + -0.416935910162418 -1.227543083580625 0.176482422897020 + -0.265737148655090 0.176482422897020 15.315611580558617 +@Driver mode: single point #3, Total energy: -9.055230 +@Driver mode: total energy in eV unit: -246.405366 +@Driver mode: get raw header STATUS +@Driver mode: Sending message to socket: HAVEDATA ### +@Driver mode: get raw header GETFORCE +SPARC's electronic stress information is (Ha/Bohr^3): -0.000984 -0.000014 -0.000009 -0.000042 0.000006 0.000521 +Virial matrix is (Ha): 0.481906 0.006942 0.004425 + 0.006942 0.020439 -0.002938 + 0.004425 -0.002938 -0.255006 +@Driver mode: Sending message to socket: FORCEREADY ### +@Driver mode: get raw header STATUS RпЕ +@Driver mode: Sending message to socket: READY ### +@Driver mode: get raw header POSDATA +Starting socket communication +Received from socket the following position data: +natoms: 4 +cell: 7.959526 0.000000 0.000000 + 0.000000 7.959526 0.000000 + 0.000000 0.000000 7.959526 +inverse cell 0.125636 0.000000 0.000000 + 0.000000 0.125636 0.000000 + 0.000000 0.000000 0.125636 + + +CELL_TYP: 0 + +[k1_red,k2_red,k3_red] = 0.0000 0.0000 0.0000 +After symmetry reduction, Nkpts_sym = 1 +k1[ 0]: 0.0000, k2[ 0]: 0.0000, k3[ 0]: 0.0000, kptwt[ 0]: 1.000 +Rbmax_x = 15.306351, Rbmax_y = 15.306351, Rbmax_z = 15.306351 +rlen_ex = 68921, nxp = 41, nyp = 41, nzp = 41 +time spent on qsort: 0.070 ms. +time spent on vectorized spline interp: 0.252 ms. +Z = 3,rb_x = 8.633175,rb_y = 8.633175,rb_z = 8.633175,error = 1.113E-09,Bint = -3.0000000011130 +Z = 3,rb_x = 5.296588,rb_y = 5.296588,rb_z = 5.296588,error = 2.755E-05,Bint = -3.0000275547619 +Z = 3,rb_x = 6.964882,rb_y = 6.964882,rb_z = 6.964882,error = 5.378E-07,Bint = -2.9999994621856 +Z = 3,rb_x = 6.130735,rb_y = 6.130735,rb_z = 6.130735,error = 1.416E-05,Bint = -2.9999858358816 +Z = 3,rb_x = 6.547808,rb_y = 6.547808,rb_z = 6.547808,error = 2.848E-06,Bint = -3.0000028481463 +dx = 0.530635, dy = 0.530635, dz = 0.530635, Ncube_x = 14, Ncube_y = 14, Ncube_z = 14 +ityp = 0, converged in 5 iters, err_cur = 5.38E-07, TOL = 1.00E-06, rb = {6.964882, 6.964882, 6.964882}, after proj to grid rb = {7.428891, 7.428891, 7.428891} +time for finding rb using bisection: 0.224 ms. +SocketSCFCOUNT is 5 +Start ground-state calculation. + +Computing nearest neighbor distance (5.169 Bohr) takes 0.001 ms + +WARNING: REFERENCE_CUFOFF (0.500000 Bohr) < MESH_SPACING (dx 0.530635 Bohr, dy 0.530635 Bohr, dz 0.530635 Bohr) in SCF#5 +Calculating electron density ... +Finding atoms that influence the local process domain ... + +Finding influencing atoms took 0.003 ms +Calculating pseudocharge density ... +the global sum of int_b = -12.0000000460704, sum_int_rho = 11.6715114764554 +PosCharge = 12.000000046070, NegCharge = -11.671511476455, scal_fac = 1.028144475570 +After scaling, int_rho = 12.0000000460704, PosCharge + NegCharge - NetCharge = 1.421e-14 +--Calculate Vref took 0.475 ms +--Calculate rho_guess took 1.992 ms + + integral of b = -12.0000000460704, + int{b} + Nelectron + NetCharge = -4.607e-08, + Esc = -12.4986599183703, + MPI_Allreduce took 0.006 ms + +Calculating b & b_ref took 4.990 ms +Finding atoms that has nonlocal influence on the local process domain ... +rank = 0, time for nonlocal influencing atoms: 0.016 ms + +Finding nonlocal influencing atoms in psi-domain took 0.024 ms +Calculate nonlocal projectors ... +rank = 0, Time for spherical harmonics: 0.019 ms + +Calculating nonlocal projectors in psi-domain took 0.060 ms +Finding atoms that has nonlocal influence on the local process domain ... +rank = 0, time for nonlocal influencing atoms: 0.008 ms + +Finding nonlocal influencing atoms in kptcomm_topo took 0.009 ms +Calculate nonlocal projectors ... +rank = 0, Time for spherical harmonics: 0.010 ms + +Calculating nonlocal projectors in kptcomm_topo took 0.033 ms +Initializing Kohn-Sham orbitals ... +Initializing electron density ... +Start SCF calculation ... +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000004607040, int_rho = 12.00000004607040, int_b + int_rho = 0.000e+00, checking this took 0.004 ms +2-norm of RHS = 35.5280066165686, which took 0.008 ms + +iter_count = 48, r_2norm = 2.113e-04, tol*||rhs|| = 3.553e-04 + +Anderson update took 0.394 ms, out of which F'*F took 0.157 ms; b-Ax took 1.194 ms, out of which Lap took 1.164 ms +Solving Poisson took 1.852 ms +rank = 0, XC calculation took 0.230 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.008 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.008 ms +rank = 0, Veff calculation and Bcast (non-blocking) took 0.033 ms +------------- +SCF iter 1 +------------- + +Time for setting up initial guess for Lanczos: 0.018 ms + +Start Lanczos algorithm ... +Wait for veff to be bcasted took 0.000 ms +rank = 0, One H*x took 0.032 ms + Lanczos iter 13, eigmin = -0.225865631, eigmax = 36.610186916, err_eigmin = 4.813e-04, err_eigmax = 8.874e-03, taking 0.580 ms. +rank = 0, Lanczos took 0.589 ms, eigmin = -0.225865631157, eigmax = 36.976288785335 + + Chebfilt 1, in Chebyshev filtering, lambda_cutoff = 0.456398, lowerbound = -0.325866, upperbound = 36.976289 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 2.933 ms +rank = 0, Distribute orbital to block cyclic format took 0.057 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.027 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.091 ms +rank = 0, finding HY took 0.186 ms +rank = 0, distributing HY into block cyclic form took 0.057 ms +rank = 0, finding Y'*HY took 0.080 ms +Rank 0, Project_Hamiltonian used 0.455 ms +Total time for projection: 0.457 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.028 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.056 ms +rank = 0, Solve_Generalized_EigenProblem used 0.111 ms + first calculated eigval = -0.227379164195868 + last calculated eigval = 0.361450927023512 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22737916419587 +lambda[ 2] = 0.04801260783360 +lambda[ 3] = 0.05069222275537 +lambda[ 4] = 0.05898507107321 +lambda[ 5] = 0.09627643789087 +lambda[ 6] = 0.09723736797130 +lambda[ 7] = 0.10352192435333 +lambda[ 8] = 0.33269402431563 +lambda[ 9] = 0.33959922122605 +lambda[ 10] = 0.34802411498221 +lambda[ 11] = 0.35193626986884 +lambda[ 12] = 0.36145092702351 +==subpsace eigenproblem: bcast eigvals took 0.002 ms +Total time for solving subspace eigenvalue problem: 0.214 ms +rank = 0, subspace rotation using ScaLAPACK took 0.024 ms +rank = 0, Distributing orbital back into band + domain format took 0.034 ms +rank = 0, Subspace_Rotation used 0.072 ms + +Total time for subspace rotation: 0.073 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.100534973371 calculate fermi energy took 0.005 ms +rank = 0, --- Calculate rho: sum over local bands took 0.005 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.008 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.005 ms +rank = 0, Calculating density and magnetization took 4.369 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.005 ms +rank = 0, Transfering density and magnetization took 0.006 ms +Etot = -9.105222463935 +Eband = 0.248190029026 +E1 = 3.279083900949 +E2 = 0.077285090147 +E3 = -4.194099615595 +Exc = -4.249950340950 +Esc = -12.498659918370 +Entropy = -0.000700660038 +dE = 0.000e+00, dEband = 2.655e-02 +rank = 0, Calculating/Estimating energy took 0.020 ms, Etot = -9.105222464, dEtot = 1.250e-02, dEband = 2.655e-02 +Start applying Kerker preconditioner ... +2-norm of RHS = 1.0492496909406, which took 0.003 ms + +iter_count = 30, r_2norm = 1.426e-04, tol*||rhs|| = 2.732e-04 + +Anderson update took 0.230 ms, out of which F'*F took 0.151 ms; b-Ax took 0.849 ms, out of which Lap took 0.834 ms +WARNING: The density after mixing has negative components! +rank = 0, Mixing (+ precond) took 1.325 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000004607040, int_rho = 12.00000004607037, int_b + int_rho = -2.487e-14, checking this took 0.002 ms +2-norm of RHS = 35.3663771211818, which took 0.003 ms + +iter_count = 42, r_2norm = 3.418e-04, tol*||rhs|| = 3.537e-04 + +Anderson update took 0.246 ms, out of which F'*F took 0.131 ms; b-Ax took 0.987 ms, out of which Lap took 0.964 ms +Solving Poisson took 1.509 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.041 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.004 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.058 ms + +This SCF took 7.526 ms, scf error = 3.321e-01 +------------- +SCF iter 2 +------------- + + Chebfilt 2, in Chebyshev filtering, lambda_cutoff = 0.461451, lowerbound = -0.227379, upperbound = 36.976289 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 3.051 ms +rank = 0, Distribute orbital to block cyclic format took 0.041 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.025 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.079 ms +rank = 0, finding HY took 0.151 ms +rank = 0, distributing HY into block cyclic form took 0.043 ms +rank = 0, finding Y'*HY took 0.025 ms +Rank 0, Project_Hamiltonian used 0.360 ms +Total time for projection: 0.361 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.082 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.044 ms +rank = 0, Solve_Generalized_EigenProblem used 0.145 ms + first calculated eigval = -0.222922885250754 + last calculated eigval = 0.350105226036323 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22292288525075 +lambda[ 2] = 0.05585353696525 +lambda[ 3] = 0.05840643764113 +lambda[ 4] = 0.06138495010910 +lambda[ 5] = 0.08855997417691 +lambda[ 6] = 0.10100947664357 +lambda[ 7] = 0.10393500633890 +lambda[ 8] = 0.33245124600980 +lambda[ 9] = 0.33820574446055 +lambda[ 10] = 0.34249373674449 +lambda[ 11] = 0.34740747242043 +lambda[ 12] = 0.35010522603632 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.147 ms +rank = 0, subspace rotation using ScaLAPACK took 0.021 ms +rank = 0, Distributing orbital back into band + domain format took 0.035 ms +rank = 0, Subspace_Rotation used 0.105 ms + +Total time for subspace rotation: 0.106 ms +collect_all_lambda took: 0.000 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.102472242993 calculate fermi energy took 0.005 ms +rank = 0, --- Calculate rho: sum over local bands took 0.005 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.007 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.004 ms +rank = 0, Calculating density and magnetization took 3.731 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.006 ms +rank = 0, Transfering density and magnetization took 0.040 ms +Etot = -9.070146730602 +Eband = 0.285616186314 +E1 = 3.237270667782 +E2 = 0.038018768037 +E3 = -4.193021700351 +Exc = -4.247605058318 +Esc = -12.498659918370 +Entropy = -0.001771540324 +dE = 0.000e+00, dEband = 9.357e-03 +rank = 0, Calculating/Estimating energy took 0.027 ms, Etot = -9.070146731, dEtot = 8.769e-03, dEband = 9.357e-03 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.5245333074514, which took 0.003 ms + +iter_count = 36, r_2norm = 2.562e-05, tol*||rhs|| = 1.366e-04 + +Anderson update took 0.283 ms, out of which F'*F took 0.172 ms; b-Ax took 1.001 ms, out of which Lap took 0.982 ms +WARNING: The density after mixing has negative components! +rank = 0, Mixing (+ precond) took 1.533 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000004607040, int_rho = 12.00000004607035, int_b + int_rho = -4.974e-14, checking this took 0.002 ms +2-norm of RHS = 35.3160629051495, which took 0.003 ms + +iter_count = 42, r_2norm = 8.833e-05, tol*||rhs|| = 3.532e-04 + +Anderson update took 0.246 ms, out of which F'*F took 0.130 ms; b-Ax took 0.856 ms, out of which Lap took 0.833 ms +Solving Poisson took 1.299 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.006 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.004 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.019 ms + +This SCF took 6.927 ms, scf error = 2.266e-01 +------------- +SCF iter 3 +------------- + + Chebfilt 3, in Chebyshev filtering, lambda_cutoff = 0.450105, lowerbound = -0.222923, upperbound = 36.976289 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 2.862 ms +rank = 0, Distribute orbital to block cyclic format took 0.041 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.025 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.079 ms +rank = 0, finding HY took 0.152 ms +rank = 0, distributing HY into block cyclic form took 0.034 ms +rank = 0, finding Y'*HY took 0.026 ms +Rank 0, Project_Hamiltonian used 0.337 ms +Total time for projection: 0.338 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.020 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.039 ms +rank = 0, Solve_Generalized_EigenProblem used 0.078 ms + first calculated eigval = -0.223026210514393 + last calculated eigval = 0.349266405393346 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22302621051439 +lambda[ 2] = 0.05596174006146 +lambda[ 3] = 0.05844001655989 +lambda[ 4] = 0.06079819598902 +lambda[ 5] = 0.09459368656835 +lambda[ 6] = 0.09845223404541 +lambda[ 7] = 0.09985848991165 +lambda[ 8] = 0.32937304820276 +lambda[ 9] = 0.33972868008433 +lambda[ 10] = 0.34221589409024 +lambda[ 11] = 0.34722144231448 +lambda[ 12] = 0.34926640539335 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.080 ms +rank = 0, subspace rotation using ScaLAPACK took 0.021 ms +rank = 0, Distributing orbital back into band + domain format took 0.082 ms +rank = 0, Subspace_Rotation used 0.118 ms + +Total time for subspace rotation: 0.119 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.099172748862 calculate fermi energy took 0.006 ms +rank = 0, --- Calculate rho: sum over local bands took 0.005 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.017 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.055 ms +rank = 0, Calculating density and magnetization took 3.587 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.006 ms +rank = 0, Transfering density and magnetization took 0.007 ms +Etot = -9.057644797562 +Eband = 0.291420775818 +E1 = 3.233707325493 +E2 = 0.025749093422 +E3 = -4.187744783984 +Exc = -4.243629531034 +Esc = -12.498659918370 +Entropy = -0.002479140031 +dE = 0.000e+00, dEband = 1.451e-03 +rank = 0, Calculating/Estimating energy took 0.020 ms, Etot = -9.057644798, dEtot = 3.125e-03, dEband = 1.451e-03 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.3273950488902, which took 0.003 ms + +iter_count = 36, r_2norm = 1.602e-05, tol*||rhs|| = 8.523e-05 + +Anderson update took 0.223 ms, out of which F'*F took 0.133 ms; b-Ax took 0.754 ms, out of which Lap took 0.735 ms +WARNING: The density after mixing has negative components! +rank = 0, Mixing (+ precond) took 1.259 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000004607040, int_rho = 12.00000004607037, int_b + int_rho = -3.197e-14, checking this took 0.002 ms +2-norm of RHS = 35.3070670116274, which took 0.003 ms + +iter_count = 36, r_2norm = 2.106e-04, tol*||rhs|| = 3.531e-04 + +Anderson update took 0.212 ms, out of which F'*F took 0.110 ms; b-Ax took 0.703 ms, out of which Lap took 0.684 ms +Solving Poisson took 1.078 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.006 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.003 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.022 ms + +This SCF took 6.235 ms, scf error = 1.408e-01 +------------- +SCF iter 4 +------------- + + Chebfilt 4, in Chebyshev filtering, lambda_cutoff = 0.449266, lowerbound = -0.223026, upperbound = 36.976289 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 2.829 ms +rank = 0, Distribute orbital to block cyclic format took 0.043 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.033 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.181 ms +rank = 0, finding HY took 0.188 ms +rank = 0, distributing HY into block cyclic form took 0.040 ms +rank = 0, finding Y'*HY took 0.023 ms +Rank 0, Project_Hamiltonian used 0.458 ms +Total time for projection: 0.459 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.022 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.060 ms +rank = 0, Solve_Generalized_EigenProblem used 0.094 ms + first calculated eigval = -0.223043721092307 + last calculated eigval = 0.349928416104124 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22304372109231 +lambda[ 2] = 0.05593908250925 +lambda[ 3] = 0.05832859055406 +lambda[ 4] = 0.06069154682612 +lambda[ 5] = 0.09516408519612 +lambda[ 6] = 0.09838294211078 +lambda[ 7] = 0.09950850212916 +lambda[ 8] = 0.32906754994847 +lambda[ 9] = 0.33833694303275 +lambda[ 10] = 0.34123745911677 +lambda[ 11] = 0.34435140786281 +lambda[ 12] = 0.34992841610412 +==subpsace eigenproblem: bcast eigvals took 0.001 ms +Total time for solving subspace eigenvalue problem: 0.096 ms +rank = 0, subspace rotation using ScaLAPACK took 0.021 ms +rank = 0, Distributing orbital back into band + domain format took 0.028 ms +rank = 0, Subspace_Rotation used 0.060 ms + +Total time for subspace rotation: 0.061 ms +collect_all_lambda took: 0.000 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.098982299197 calculate fermi energy took 0.005 ms +rank = 0, --- Calculate rho: sum over local bands took 0.005 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.007 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.002 ms +rank = 0, Calculating density and magnetization took 3.498 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.038 ms +rank = 0, Transfering density and magnetization took 0.056 ms +Etot = -9.056420359620 +Eband = 0.291860290547 +E1 = 3.232619672445 +E2 = 0.023566314417 +E3 = -4.187245550650 +Exc = -4.243277091442 +Esc = -12.498659918370 +Entropy = -0.002642549031 +dE = 0.000e+00, dEband = 1.099e-04 +rank = 0, Calculating/Estimating energy took 0.026 ms, Etot = -9.056420360, dEtot = 3.061e-04, dEband = 1.099e-04 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.1286122302429, which took 0.003 ms + +iter_count = 36, r_2norm = 8.646e-06, tol*||rhs|| = 3.348e-05 + +Anderson update took 0.202 ms, out of which F'*F took 0.113 ms; b-Ax took 0.752 ms, out of which Lap took 0.734 ms +rank = 0, Mixing (+ precond) took 1.268 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000004607040, int_rho = 12.00000004607038, int_b + int_rho = -1.421e-14, checking this took 0.002 ms +2-norm of RHS = 35.2981715182048, which took 0.003 ms + +iter_count = 36, r_2norm = 1.481e-04, tol*||rhs|| = 3.530e-04 + +Anderson update took 0.259 ms, out of which F'*F took 0.155 ms; b-Ax took 0.809 ms, out of which Lap took 0.789 ms +Solving Poisson took 1.218 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.044 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.004 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.093 ms + +This SCF took 6.381 ms, scf error = 1.133e-01 +------------- +SCF iter 5 +------------- + + Chebfilt 5, in Chebyshev filtering, lambda_cutoff = 0.449928, lowerbound = -0.223044, upperbound = 36.976289 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 3.014 ms +rank = 0, Distribute orbital to block cyclic format took 0.042 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.026 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.087 ms +rank = 0, finding HY took 0.170 ms +rank = 0, distributing HY into block cyclic form took 0.059 ms +rank = 0, finding Y'*HY took 0.026 ms +Rank 0, Project_Hamiltonian used 0.363 ms +Total time for projection: 0.364 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.022 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.040 ms +rank = 0, Solve_Generalized_EigenProblem used 0.076 ms + first calculated eigval = -0.222968206772125 + last calculated eigval = 0.348094508335523 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22296820677213 +lambda[ 2] = 0.05617481548884 +lambda[ 3] = 0.05843160176311 +lambda[ 4] = 0.06061894997523 +lambda[ 5] = 0.09699767618690 +lambda[ 6] = 0.09743973944225 +lambda[ 7] = 0.09867732944181 +lambda[ 8] = 0.32853071677724 +lambda[ 9] = 0.33895480531353 +lambda[ 10] = 0.34080607902088 +lambda[ 11] = 0.34508212202189 +lambda[ 12] = 0.34809450833552 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.078 ms +rank = 0, subspace rotation using ScaLAPACK took 0.021 ms +rank = 0, Distributing orbital back into band + domain format took 0.031 ms +rank = 0, Subspace_Rotation used 0.058 ms + +Total time for subspace rotation: 0.059 ms +collect_all_lambda took: 0.000 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.098440873283 calculate fermi energy took 0.005 ms +rank = 0, --- Calculate rho: sum over local bands took 0.005 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.007 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.002 ms +rank = 0, Calculating density and magnetization took 3.580 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.005 ms +rank = 0, Transfering density and magnetization took 0.005 ms +Etot = -9.054882087270 +Eband = 0.294632310821 +E1 = 3.230367846473 +E2 = 0.021931681755 +E3 = -4.187832132493 +Exc = -4.243839945806 +Esc = -12.498659918370 +Entropy = -0.003282831126 +dE = 0.000e+00, dEband = 6.930e-04 +rank = 0, Calculating/Estimating energy took 0.025 ms, Etot = -9.054882087, dEtot = 3.846e-04, dEband = 6.930e-04 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0700645628082, which took 0.003 ms + +iter_count = 36, r_2norm = 4.194e-06, tol*||rhs|| = 1.824e-05 + +Anderson update took 0.232 ms, out of which F'*F took 0.137 ms; b-Ax took 0.878 ms, out of which Lap took 0.858 ms +rank = 0, Mixing (+ precond) took 1.381 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000004607040, int_rho = 12.00000004607038, int_b + int_rho = -1.421e-14, checking this took 0.002 ms +2-norm of RHS = 35.2953870484134, which took 0.003 ms + +iter_count = 30, r_2norm = 2.229e-04, tol*||rhs|| = 3.530e-04 + +Anderson update took 0.219 ms, out of which F'*F took 0.094 ms; b-Ax took 0.685 ms, out of which Lap took 0.668 ms +Solving Poisson took 1.037 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.006 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.003 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.023 ms + +This SCF took 6.334 ms, scf error = 4.382e-02 +------------- +SCF iter 6 +------------- + + Chebfilt 6, in Chebyshev filtering, lambda_cutoff = 0.448095, lowerbound = -0.222968, upperbound = 36.976289 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 3.016 ms +rank = 0, Distribute orbital to block cyclic format took 0.042 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.025 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.092 ms +rank = 0, finding HY took 0.170 ms +rank = 0, distributing HY into block cyclic form took 0.033 ms +rank = 0, finding Y'*HY took 0.059 ms +Rank 0, Project_Hamiltonian used 0.375 ms +Total time for projection: 0.376 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.020 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.038 ms +rank = 0, Solve_Generalized_EigenProblem used 0.069 ms + first calculated eigval = -0.222944119841982 + last calculated eigval = 0.347923887333019 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22294411984198 +lambda[ 2] = 0.05635852043331 +lambda[ 3] = 0.05853683799175 +lambda[ 4] = 0.06059445618349 +lambda[ 5] = 0.09718846545995 +lambda[ 6] = 0.09751098760770 +lambda[ 7] = 0.09829670250252 +lambda[ 8] = 0.32837380811036 +lambda[ 9] = 0.33857151757788 +lambda[ 10] = 0.34033352886247 +lambda[ 11] = 0.34460383843191 +lambda[ 12] = 0.34792388733302 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.071 ms +rank = 0, subspace rotation using ScaLAPACK took 0.073 ms +rank = 0, Distributing orbital back into band + domain format took 0.033 ms +rank = 0, Subspace_Rotation used 0.122 ms + +Total time for subspace rotation: 0.123 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.098359003050 calculate fermi energy took 0.005 ms +rank = 0, --- Calculate rho: sum over local bands took 0.005 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.007 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.003 ms +rank = 0, Calculating density and magnetization took 3.662 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.006 ms +rank = 0, Transfering density and magnetization took 0.012 ms +Etot = -9.054732423060 +Eband = 0.295447429444 +E1 = 3.229453131559 +E2 = 0.021549309722 +E3 = -4.188361354125 +Exc = -4.244309006763 +Esc = -12.498659918370 +Entropy = -0.003476103332 +dE = 0.000e+00, dEband = 2.038e-04 +rank = 0, Calculating/Estimating energy took 0.082 ms, Etot = -9.054732423, dEtot = 3.742e-05, dEband = 2.038e-04 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0560609163967, which took 0.003 ms + +iter_count = 36, r_2norm = 2.813e-06, tol*||rhs|| = 1.459e-05 + +Anderson update took 0.269 ms, out of which F'*F took 0.120 ms; b-Ax took 0.842 ms, out of which Lap took 0.821 ms +rank = 0, Mixing (+ precond) took 1.387 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000004607040, int_rho = 12.00000004607038, int_b + int_rho = -1.776e-14, checking this took 0.002 ms +2-norm of RHS = 35.2948474605022, which took 0.003 ms + +iter_count = 30, r_2norm = 1.039e-04, tol*||rhs|| = 3.529e-04 + +Anderson update took 0.191 ms, out of which F'*F took 0.094 ms; b-Ax took 0.589 ms, out of which Lap took 0.572 ms +Solving Poisson took 1.006 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.006 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.003 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.037 ms + +This SCF took 6.451 ms, scf error = 2.142e-02 +------------- +SCF iter 7 +------------- + + Chebfilt 7, in Chebyshev filtering, lambda_cutoff = 0.447924, lowerbound = -0.222944, upperbound = 36.976289 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 3.061 ms +rank = 0, Distribute orbital to block cyclic format took 0.042 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.025 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.076 ms +rank = 0, finding HY took 0.255 ms +rank = 0, distributing HY into block cyclic form took 0.041 ms +rank = 0, finding Y'*HY took 0.025 ms +Rank 0, Project_Hamiltonian used 0.460 ms +Total time for projection: 0.463 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.062 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.037 ms +rank = 0, Solve_Generalized_EigenProblem used 0.113 ms + first calculated eigval = -0.222946810245143 + last calculated eigval = 0.347567949113904 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22294681024514 +lambda[ 2] = 0.05636314501793 +lambda[ 3] = 0.05855517937428 +lambda[ 4] = 0.06057588553130 +lambda[ 5] = 0.09713462661006 +lambda[ 6] = 0.09749814949048 +lambda[ 7] = 0.09835999897408 +lambda[ 8] = 0.32810803901148 +lambda[ 9] = 0.33840905827819 +lambda[ 10] = 0.33991912338893 +lambda[ 11] = 0.34416248056802 +lambda[ 12] = 0.34756794911390 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.115 ms +rank = 0, subspace rotation using ScaLAPACK took 0.021 ms +rank = 0, Distributing orbital back into band + domain format took 0.034 ms +rank = 0, Subspace_Rotation used 0.107 ms + +Total time for subspace rotation: 0.108 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.098365277704 calculate fermi energy took 0.005 ms +rank = 0, --- Calculate rho: sum over local bands took 0.005 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.007 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.005 ms +rank = 0, Calculating density and magnetization took 3.805 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.005 ms +rank = 0, Transfering density and magnetization took 0.005 ms +Etot = -9.054730507084 +Eband = 0.295380875790 +E1 = 3.229356080792 +E2 = 0.021412465755 +E3 = -4.188406998231 +Exc = -4.244358139817 +Esc = -12.498659918370 +Entropy = -0.003443937956 +dE = 0.000e+00, dEband = 1.664e-05 +rank = 0, Calculating/Estimating energy took 0.019 ms, Etot = -9.054730507, dEtot = 4.790e-07, dEband = 1.664e-05 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0080278133177, which took 0.003 ms + +iter_count = 36, r_2norm = 1.214e-06, tol*||rhs|| = 2.090e-06 + +Anderson update took 0.217 ms, out of which F'*F took 0.271 ms; b-Ax took 0.951 ms, out of which Lap took 0.930 ms +rank = 0, Mixing (+ precond) took 1.450 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000004607040, int_rho = 12.00000004607038, int_b + int_rho = -1.599e-14, checking this took 0.002 ms +2-norm of RHS = 35.2931499422154, which took 0.003 ms + +iter_count = 30, r_2norm = 1.407e-04, tol*||rhs|| = 3.529e-04 + +Anderson update took 0.163 ms, out of which F'*F took 0.093 ms; b-Ax took 0.624 ms, out of which Lap took 0.608 ms +Solving Poisson took 0.937 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.006 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.003 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.026 ms + +This SCF took 6.481 ms, scf error = 2.029e-02 +------------- +SCF iter 8 +------------- + + Chebfilt 8, in Chebyshev filtering, lambda_cutoff = 0.447568, lowerbound = -0.222947, upperbound = 36.976289 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 2.790 ms +rank = 0, Distribute orbital to block cyclic format took 0.043 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.025 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.083 ms +rank = 0, finding HY took 0.151 ms +rank = 0, distributing HY into block cyclic form took 0.036 ms +rank = 0, finding Y'*HY took 0.023 ms +Rank 0, Project_Hamiltonian used 0.348 ms +Total time for projection: 0.382 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.023 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.043 ms +rank = 0, Solve_Generalized_EigenProblem used 0.122 ms + first calculated eigval = -0.222934987355464 + last calculated eigval = 0.347211175722616 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22293498735546 +lambda[ 2] = 0.05641990967165 +lambda[ 3] = 0.05859926431428 +lambda[ 4] = 0.06055646109060 +lambda[ 5] = 0.09723516605811 +lambda[ 6] = 0.09754021932386 +lambda[ 7] = 0.09822386746485 +lambda[ 8] = 0.32783056415080 +lambda[ 9] = 0.33818745442770 +lambda[ 10] = 0.33965448659209 +lambda[ 11] = 0.34386049162097 +lambda[ 12] = 0.34721117572262 +==subpsace eigenproblem: bcast eigvals took 0.001 ms +Total time for solving subspace eigenvalue problem: 0.127 ms +rank = 0, subspace rotation using ScaLAPACK took 0.023 ms +rank = 0, Distributing orbital back into band + domain format took 0.058 ms +rank = 0, Subspace_Rotation used 0.089 ms + +Total time for subspace rotation: 0.090 ms +collect_all_lambda took: 0.000 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.098353014154 calculate fermi energy took 0.005 ms +rank = 0, --- Calculate rho: sum over local bands took 0.005 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.007 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.002 ms +rank = 0, Calculating density and magnetization took 3.453 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.006 ms +rank = 0, Transfering density and magnetization took 0.011 ms +Etot = -9.054697961250 +Eband = 0.295705891257 +E1 = 3.228810664449 +E2 = 0.021125794086 +E3 = -4.188762486361 +Exc = -4.244683234582 +Esc = -12.498659918370 +Entropy = -0.003508056279 +dE = 0.000e+00, dEband = 8.125e-05 +rank = 0, Calculating/Estimating energy took 0.021 ms, Etot = -9.054697961, dEtot = 8.136e-06, dEband = 8.125e-05 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0042405383008, which took 0.003 ms + +iter_count = 36, r_2norm = 2.444e-07, tol*||rhs|| = 1.104e-06 + +Anderson update took 0.219 ms, out of which F'*F took 0.114 ms; b-Ax took 0.878 ms, out of which Lap took 0.858 ms +rank = 0, Mixing (+ precond) took 1.369 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000004607040, int_rho = 12.00000004607039, int_b + int_rho = -1.066e-14, checking this took 0.002 ms +2-norm of RHS = 35.2929428530082, which took 0.003 ms + +iter_count = 18, r_2norm = 2.395e-04, tol*||rhs|| = 3.529e-04 + +Anderson update took 0.119 ms, out of which F'*F took 0.074 ms; b-Ax took 0.384 ms, out of which Lap took 0.374 ms +Solving Poisson took 0.609 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.006 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.003 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.028 ms + +This SCF took 5.744 ms, scf error = 6.556e-03 +------------- +SCF iter 9 +------------- + + Chebfilt 9, in Chebyshev filtering, lambda_cutoff = 0.447211, lowerbound = -0.222935, upperbound = 36.976289 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 2.794 ms +rank = 0, Distribute orbital to block cyclic format took 0.038 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.031 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.077 ms +rank = 0, finding HY took 0.186 ms +rank = 0, distributing HY into block cyclic form took 0.036 ms +rank = 0, finding Y'*HY took 0.091 ms +Rank 0, Project_Hamiltonian used 0.442 ms +Total time for projection: 0.443 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.020 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.037 ms +rank = 0, Solve_Generalized_EigenProblem used 0.066 ms + first calculated eigval = -0.222929331864319 + last calculated eigval = 0.346733571934191 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22292933186432 +lambda[ 2] = 0.05643563709711 +lambda[ 3] = 0.05861243359133 +lambda[ 4] = 0.06055477870973 +lambda[ 5] = 0.09727693873577 +lambda[ 6] = 0.09756124483767 +lambda[ 7] = 0.09816094886398 +lambda[ 8] = 0.32762622826965 +lambda[ 9] = 0.33803758503233 +lambda[ 10] = 0.33934983075385 +lambda[ 11] = 0.34359680839493 +lambda[ 12] = 0.34673357193419 +==subpsace eigenproblem: bcast eigvals took 0.001 ms +Total time for solving subspace eigenvalue problem: 0.068 ms +rank = 0, subspace rotation using ScaLAPACK took 0.021 ms +rank = 0, Distributing orbital back into band + domain format took 0.110 ms +rank = 0, Subspace_Rotation used 0.141 ms + +Total time for subspace rotation: 0.142 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.098347443817 calculate fermi energy took 0.006 ms +rank = 0, --- Calculate rho: sum over local bands took 0.005 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.010 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.005 ms +rank = 0, Calculating density and magnetization took 3.511 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.005 ms +rank = 0, Transfering density and magnetization took 0.006 ms +Etot = -9.054704400872 +Eband = 0.295820953328 +E1 = 3.228711074953 +E2 = 0.021130992367 +E3 = -4.188827905422 +Exc = -4.244740776817 +Esc = -12.498659918370 +Entropy = -0.003532647021 +dE = 0.000e+00, dEband = 2.877e-05 +rank = 0, Calculating/Estimating energy took 0.021 ms, Etot = -9.054704401, dEtot = 1.610e-06, dEband = 2.877e-05 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0012352057717, which took 0.003 ms + +iter_count = 36, r_2norm = 1.173e-07, tol*||rhs|| = 3.216e-07 + +Anderson update took 0.238 ms, out of which F'*F took 0.114 ms; b-Ax took 0.774 ms, out of which Lap took 0.755 ms +rank = 0, Mixing (+ precond) took 1.272 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000004607040, int_rho = 12.00000004607038, int_b + int_rho = -1.954e-14, checking this took 0.002 ms +2-norm of RHS = 35.2927796665253, which took 0.003 ms + +iter_count = 18, r_2norm = 1.023e-04, tol*||rhs|| = 3.529e-04 + +Anderson update took 0.136 ms, out of which F'*F took 0.056 ms; b-Ax took 0.364 ms, out of which Lap took 0.354 ms +Solving Poisson took 0.590 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.005 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.004 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.029 ms + +This SCF took 5.661 ms, scf error = 8.172e-03 +------------- +SCF iter 10 +------------- + + Chebfilt 10, in Chebyshev filtering, lambda_cutoff = 0.446734, lowerbound = -0.222929, upperbound = 36.976289 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 2.810 ms +rank = 0, Distribute orbital to block cyclic format took 0.038 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.025 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.081 ms +rank = 0, finding HY took 0.199 ms +rank = 0, distributing HY into block cyclic form took 0.038 ms +rank = 0, finding Y'*HY took 0.024 ms +Rank 0, Project_Hamiltonian used 0.359 ms +Total time for projection: 0.360 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.019 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.041 ms +rank = 0, Solve_Generalized_EigenProblem used 0.107 ms + first calculated eigval = -0.222931406320802 + last calculated eigval = 0.346363415582285 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22293140632080 +lambda[ 2] = 0.05643031549895 +lambda[ 3] = 0.05860317053823 +lambda[ 4] = 0.06055483693044 +lambda[ 5] = 0.09723934928821 +lambda[ 6] = 0.09756550148759 +lambda[ 7] = 0.09819792001356 +lambda[ 8] = 0.32739695558837 +lambda[ 9] = 0.33787262023905 +lambda[ 10] = 0.33914529318224 +lambda[ 11] = 0.34328517156059 +lambda[ 12] = 0.34636341558229 +==subpsace eigenproblem: bcast eigvals took 0.001 ms +Total time for solving subspace eigenvalue problem: 0.110 ms +rank = 0, subspace rotation using ScaLAPACK took 0.020 ms +rank = 0, Distributing orbital back into band + domain format took 0.028 ms +rank = 0, Subspace_Rotation used 0.057 ms + +Total time for subspace rotation: 0.058 ms +collect_all_lambda took: 0.000 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.098352426672 calculate fermi energy took 0.005 ms +rank = 0, --- Calculate rho: sum over local bands took 0.005 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.083 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.005 ms +rank = 0, Calculating density and magnetization took 3.524 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.005 ms +rank = 0, Transfering density and magnetization took 0.011 ms +Etot = -9.054701163706 +Eband = 0.295761582473 +E1 = 3.228724766385 +E2 = 0.021089509466 +E3 = -4.188789662922 +Exc = -4.244710386176 +Esc = -12.498659918370 +Entropy = -0.003517361474 +dE = 0.000e+00, dEband = 1.484e-05 +rank = 0, Calculating/Estimating energy took 0.025 ms, Etot = -9.054701164, dEtot = 8.093e-07, dEband = 1.484e-05 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0002175499603, which took 0.003 ms + +iter_count = 36, r_2norm = 3.207e-08, tol*||rhs|| = 5.663e-08 + +Anderson update took 0.203 ms, out of which F'*F took 0.165 ms; b-Ax took 0.866 ms, out of which Lap took 0.847 ms +rank = 0, Mixing (+ precond) took 1.311 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000004607040, int_rho = 12.00000004607038, int_b + int_rho = -1.421e-14, checking this took 0.002 ms +2-norm of RHS = 35.2926871585234, which took 0.003 ms + +iter_count = 12, r_2norm = 1.702e-04, tol*||rhs|| = 3.529e-04 + +Anderson update took 0.067 ms, out of which F'*F took 0.055 ms; b-Ax took 0.283 ms, out of which Lap took 0.276 ms +Solving Poisson took 0.420 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.035 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.003 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.049 ms + +This SCF took 5.576 ms, scf error = 1.427e-03 +------------- +SCF iter 11 +------------- + + Chebfilt 11, in Chebyshev filtering, lambda_cutoff = 0.446363, lowerbound = -0.222931, upperbound = 36.976289 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 2.827 ms +rank = 0, Distribute orbital to block cyclic format took 0.037 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.024 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.069 ms +rank = 0, finding HY took 0.191 ms +rank = 0, distributing HY into block cyclic form took 0.038 ms +rank = 0, finding Y'*HY took 0.027 ms +Rank 0, Project_Hamiltonian used 0.384 ms +Total time for projection: 0.385 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.022 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.036 ms +rank = 0, Solve_Generalized_EigenProblem used 0.082 ms + first calculated eigval = -0.222930082921026 + last calculated eigval = 0.345977896219056 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22293008292103 +lambda[ 2] = 0.05643320351863 +lambda[ 3] = 0.05860561951393 +lambda[ 4] = 0.06055409209802 +lambda[ 5] = 0.09725194631518 +lambda[ 6] = 0.09755887237296 +lambda[ 7] = 0.09819369832219 +lambda[ 8] = 0.32723766480727 +lambda[ 9] = 0.33774154270346 +lambda[ 10] = 0.33892751759720 +lambda[ 11] = 0.34307056091266 +lambda[ 12] = 0.34597789621906 +==subpsace eigenproblem: bcast eigvals took 0.001 ms +Total time for solving subspace eigenvalue problem: 0.086 ms +rank = 0, subspace rotation using ScaLAPACK took 0.022 ms +rank = 0, Distributing orbital back into band + domain format took 0.063 ms +rank = 0, Subspace_Rotation used 0.090 ms + +Total time for subspace rotation: 0.091 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.098352167765 calculate fermi energy took 0.011 ms +rank = 0, --- Calculate rho: sum over local bands took 0.005 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.009 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.005 ms +rank = 0, Calculating density and magnetization took 3.451 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.005 ms +rank = 0, Transfering density and magnetization took 0.005 ms +Etot = -9.054700435145 +Eband = 0.295781676278 +E1 = 3.228699620801 +E2 = 0.021081499517 +E3 = -4.188802854936 +Exc = -4.244722942598 +Esc = -12.498659918370 +Entropy = -0.003520226675 +dE = 0.000e+00, dEband = 5.023e-06 +rank = 0, Calculating/Estimating energy took 0.019 ms, Etot = -9.054700435, dEtot = 1.821e-07, dEband = 5.023e-06 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0000810292531, which took 0.003 ms + +iter_count = 36, r_2norm = 6.770e-09, tol*||rhs|| = 2.109e-08 + +Anderson update took 0.216 ms, out of which F'*F took 0.130 ms; b-Ax took 0.751 ms, out of which Lap took 0.733 ms +rank = 0, Mixing (+ precond) took 1.277 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000004607040, int_rho = 12.00000004607038, int_b + int_rho = -1.776e-14, checking this took 0.002 ms +2-norm of RHS = 35.2926599553163, which took 0.003 ms + +iter_count = 6, r_2norm = 1.977e-04, tol*||rhs|| = 3.529e-04 + +Anderson update took 0.051 ms, out of which F'*F took 0.019 ms; b-Ax took 0.116 ms, out of which Lap took 0.113 ms +Solving Poisson took 0.219 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.005 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.003 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.018 ms + +This SCF took 5.252 ms, scf error = 2.524e-04 +The last 12 occupations of kpoints #1 are (Nelectron = 12): +lambda[ 1] = -0.22293008292103, occ[ 1] = 2.00000000000000 +lambda[ 2] = 0.05643320351863, occ[ 2] = 2.00000000000000 +lambda[ 3] = 0.05860561951393, occ[ 3] = 2.00000000000000 +lambda[ 4] = 0.06055409209802, occ[ 4] = 2.00000000000000 +lambda[ 5] = 0.09725194631518, occ[ 5] = 1.52196545887948 +lambda[ 6] = 0.09755887237296, occ[ 6] = 1.39482626939799 +lambda[ 7] = 0.09819369832219, occ[ 7] = 1.08320831761195 +lambda[ 8] = 0.32723766480727, occ[ 8] = 0.00000000000000 +lambda[ 9] = 0.33774154270346, occ[ 9] = 0.00000000000000 +lambda[ 10] = 0.33892751759720, occ[ 10] = 0.00000000000000 +lambda[ 11] = 0.34307056091266, occ[ 11] = 0.00000000000000 +lambda[ 12] = 0.34597789621906, occ[ 12] = 0.00000000000000 + +k = [0.000, 0.000, 0.000] +Occupation of state 11 (90%) = 0.000000000000000. +Occupation of state 12 (100%) = 0.000000000000000. +Start calculating local components of forces ... +time for sorting and interpolate pseudopotential: 0.264 ms, time for Allreduce/Reduce: 0.001 ms +Time for calculating local force components: 3.426 ms +Start Calculating nonlocal forces +force_nloc = + -0.00749622185021 -0.00505663795574 0.00732594210705 + -0.01994867753148 0.01391530309212 0.01702139384591 + 0.00851297507428 -0.00617890684789 -0.01272507332089 + 0.01748882943902 -0.00094726262808 -0.00965765713487 +force_loc = + 0.00277464853042 0.00300562617378 -0.00719543118094 + 0.01290174803992 -0.01052213340307 -0.01487388398713 + -0.00435816037711 0.00292092944993 0.01302161517425 + -0.01131567156028 0.00203367377662 0.00832244142163 +Time for calculating nonlocal force components: 0.209 ms +forces_xc: + 0.00120379784922 0.00114263745332 -0.00115833283103 + 0.00309074827857 -0.00129220182631 -0.00233207596671 + -0.00072434382537 0.00137614795335 0.00116721487652 + -0.00211625935928 -0.00032863280706 0.00105966662736 +Time for calculating XC forces components: 10.510 ms + Cartesian force = + -0.00352112864750 -0.00092550993639 -0.00102177681270 + -0.00395953438991 0.00208383225499 -0.00017852101572 + 0.00342711769487 -0.00189896505234 0.00146980182209 + 0.00405354534254 0.00074064273374 -0.00026950399367 +Start calculating exchange-correlation components of stress ... +Start calculating NLCC exchange-correlation components of stress ... +time for sorting and interpolate pseudopotential: 0.632 ms, time for Allreduce/Reduce: 0.002 ms +NLCC XC contribution to stress (GPa): + 69.896022927291384 -0.022250873964542 -0.064077407108883 + -0.022250873964542 70.040495608000484 -0.006677392437531 + -0.064077407108883 -0.006677392437531 69.751728441747304 + +XC contribution to stress (GPa): + 67.019892466168457 -0.021550957531184 -0.059851636599767 + -0.021550957531184 67.139753350425153 -0.003960286998993 + -0.059851636599767 -0.003960286998993 66.889786155993150 +Time for calculating exchange-correlation stress components: 10.938 ms +Start calculating local components of stress ... +time for sorting and interpolate pseudopotential: 0.568 ms, time for Allreduce/Reduce: 0.002 ms + +Electrostatics contribution to stress (GPa): + 144.999473661030862 0.063018654525168 0.074570620968733 + 0.063018654525168 148.496599110841856 -0.151795292966523 + 0.074570620968733 -0.151795292966523 142.921221588681789 +Time for calculating local stress components: 13.996 ms +Start calculating stress contributions from kinetic and nonlocal psp. + +Non-local contribution to stress (GPa): + -80.005879606610009 0.111096336647554 0.362035717097838 + 0.111096336647554 -81.607301966666611 0.031887669940566 + 0.362035717097838 0.031887669940566 -79.320317442937821 + +Kinetic contribution to stress (GPa): + -137.112568728742616 0.086307949104919 0.102362956185926 + 0.086307949104919 -127.174174504934157 -0.092022534860003 + 0.102362956185926 -0.092022534860003 -138.908212232627847 +Time for calculating nonlocal+kinetic stress components: 0.636 ms + +Electronic contribution to stress (GPa): + -5.099082208153298 0.238871982746457 0.479117657652731 + 0.238871982746457 6.854875989666223 -0.215890444884952 + 0.479117657652731 -0.215890444884952 -8.417521930890736 +@Driver mode: single point #4, Total energy: -9.054700 +@Driver mode: total energy in eV unit: -246.390951 +@Driver mode: get raw header STATUS +@Driver mode: Sending message to socket: HAVEDATA ### +@Driver mode: get raw header GETFORCE +SPARC's electronic stress information is (Ha/Bohr^3): -0.000173 0.000008 0.000016 0.000233 -0.000007 -0.000286 +Virial matrix is (Ha): 0.087397 -0.004094 -0.008212 + -0.004094 -0.117491 0.003700 + -0.008212 0.003700 0.144274 +@Driver mode: Sending message to socket: FORCEREADY ### +@Driver mode: get raw header STATUS w?Е +@Driver mode: Sending message to socket: READY ### +@Driver mode: get raw header POSDATA +Starting socket communication +Received from socket the following position data: +natoms: 4 +cell: 7.653391 0.000000 0.000000 + 0.000000 7.653391 0.000000 + 0.000000 0.000000 7.653391 +inverse cell 0.130661 0.000000 0.000000 + 0.000000 0.130661 0.000000 + 0.000000 0.000000 0.130661 + + +CELL_TYP: 0 + +[k1_red,k2_red,k3_red] = 0.0000 0.0000 0.0000 +After symmetry reduction, Nkpts_sym = 1 +k1[ 0]: 0.0000, k2[ 0]: 0.0000, k3[ 0]: 0.0000, kptwt[ 0]: 1.000 +Rbmax_x = 15.102261, Rbmax_y = 15.102261, Rbmax_z = 15.102261 +rlen_ex = 74088, nxp = 42, nyp = 42, nzp = 42 +time spent on qsort: 0.073 ms. +time spent on vectorized spline interp: 0.260 ms. +Z = 3,rb_x = 8.531130,rb_y = 8.531130,rb_z = 8.531130,error = 1.800E-09,Bint = -3.0000000018000 +Z = 3,rb_x = 5.245565,rb_y = 5.245565,rb_z = 5.245565,error = 7.114E-06,Bint = -3.0000071136240 +Z = 3,rb_x = 6.888348,rb_y = 6.888348,rb_z = 6.888348,error = 6.071E-07,Bint = -2.9999993928806 +Z = 3,rb_x = 6.066956,rb_y = 6.066956,rb_z = 6.066956,error = 1.221E-05,Bint = -2.9999877859906 +Z = 3,rb_x = 6.477652,rb_y = 6.477652,rb_z = 6.477652,error = 3.531E-06,Bint = -3.0000035314261 +dx = 0.510226, dy = 0.510226, dz = 0.510226, Ncube_x = 14, Ncube_y = 14, Ncube_z = 14 +ityp = 0, converged in 5 iters, err_cur = 6.07E-07, TOL = 1.00E-06, rb = {6.888348, 6.888348, 6.888348}, after proj to grid rb = {7.143165, 7.143165, 7.143165} +time for finding rb using bisection: 0.274 ms. +SocketSCFCOUNT is 6 +Start ground-state calculation. + +Computing nearest neighbor distance (4.933 Bohr) takes 0.000 ms + +WARNING: REFERENCE_CUFOFF (0.500000 Bohr) < MESH_SPACING (dx 0.510226 Bohr, dy 0.510226 Bohr, dz 0.510226 Bohr) in SCF#6 +Calculating electron density ... +Finding atoms that influence the local process domain ... + +Finding influencing atoms took 0.004 ms +Calculating pseudocharge density ... +the global sum of int_b = -12.0000005586423, sum_int_rho = 11.6711082476763 +PosCharge = 12.000000558642, NegCharge = -11.671108247676, scal_fac = 1.028180041174 +After scaling, int_rho = 12.0000005586423, PosCharge + NegCharge - NetCharge = -1.421e-14 +--Calculate Vref took 0.350 ms +--Calculate rho_guess took 1.908 ms + + integral of b = -12.0000005586423, + int{b} + Nelectron + NetCharge = -5.586e-07, + Esc = -12.4987087770359, + MPI_Allreduce took 0.006 ms + +Calculating b & b_ref took 4.744 ms +Finding atoms that has nonlocal influence on the local process domain ... +rank = 0, time for nonlocal influencing atoms: 0.017 ms + +Finding nonlocal influencing atoms in psi-domain took 0.025 ms +Calculate nonlocal projectors ... +rank = 0, Time for spherical harmonics: 0.020 ms + +Calculating nonlocal projectors in psi-domain took 0.063 ms +Finding atoms that has nonlocal influence on the local process domain ... +rank = 0, time for nonlocal influencing atoms: 0.008 ms + +Finding nonlocal influencing atoms in kptcomm_topo took 0.009 ms +Calculate nonlocal projectors ... +rank = 0, Time for spherical harmonics: 0.012 ms + +Calculating nonlocal projectors in kptcomm_topo took 0.036 ms +Initializing Kohn-Sham orbitals ... +Initializing electron density ... +Start SCF calculation ... +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000055864227, int_rho = 12.00000055864228, int_b + int_rho = 8.882e-15, checking this took 0.004 ms +2-norm of RHS = 36.7853792136147, which took 0.003 ms + +iter_count = 48, r_2norm = 2.176e-04, tol*||rhs|| = 3.679e-04 + +Anderson update took 0.335 ms, out of which F'*F took 0.150 ms; b-Ax took 0.968 ms, out of which Lap took 0.943 ms +Solving Poisson took 1.514 ms +rank = 0, XC calculation took 0.229 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.008 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.010 ms +rank = 0, Veff calculation and Bcast (non-blocking) took 0.030 ms +------------- +SCF iter 1 +------------- + +Time for setting up initial guess for Lanczos: 0.053 ms + +Start Lanczos algorithm ... +Wait for veff to be bcasted took 0.000 ms +rank = 0, One H*x took 0.036 ms + Lanczos iter 13, eigmin = -0.220506878, eigmax = 39.602832816, err_eigmin = 1.858e-04, err_eigmax = 9.345e-03, taking 0.640 ms. +rank = 0, Lanczos took 0.651 ms, eigmin = -0.220506878177, eigmax = 39.998861144415 + + Chebfilt 1, in Chebyshev filtering, lambda_cutoff = 0.445978, lowerbound = -0.320507, upperbound = 39.998861 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 3.115 ms +rank = 0, Distribute orbital to block cyclic format took 0.061 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.027 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.099 ms +rank = 0, finding HY took 0.154 ms +rank = 0, distributing HY into block cyclic form took 0.052 ms +rank = 0, finding Y'*HY took 0.024 ms +Rank 0, Project_Hamiltonian used 0.350 ms +Total time for projection: 0.351 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.028 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.056 ms +rank = 0, Solve_Generalized_EigenProblem used 0.146 ms + first calculated eigval = -0.220916965769812 + last calculated eigval = 0.430993889649498 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22091696576981 +lambda[ 2] = 0.06770352909979 +lambda[ 3] = 0.07840495655607 +lambda[ 4] = 0.08123631240879 +lambda[ 5] = 0.12843875021423 +lambda[ 6] = 0.13109012293766 +lambda[ 7] = 0.14153577083840 +lambda[ 8] = 0.38753529605002 +lambda[ 9] = 0.39833340986332 +lambda[ 10] = 0.39978040372299 +lambda[ 11] = 0.41004304829459 +lambda[ 12] = 0.43099388964950 +==subpsace eigenproblem: bcast eigvals took 0.001 ms +Total time for solving subspace eigenvalue problem: 0.148 ms +rank = 0, subspace rotation using ScaLAPACK took 0.022 ms +rank = 0, Distributing orbital back into band + domain format took 0.033 ms +rank = 0, Subspace_Rotation used 0.068 ms + +Total time for subspace rotation: 0.069 ms +collect_all_lambda took: 0.000 ms +Calculate Efermi locally took: 0.041 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.136341491140 calculate fermi energy took 0.051 ms +rank = 0, --- Calculate rho: sum over local bands took 0.005 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.010 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.004 ms +rank = 0, Calculating density and magnetization took 4.515 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.005 ms +rank = 0, Transfering density and magnetization took 0.006 ms +Etot = -9.080411334923 +Eband = 0.532002612910 +E1 = 2.970979536115 +E2 = 0.050774283631 +E3 = -4.355928754141 +Exc = -4.389734042851 +Esc = -12.498708777036 +Entropy = -0.000105134571 +dE = 0.000e+00, dEband = 5.906e-02 +rank = 0, Calculating/Estimating energy took 0.026 ms, Etot = -9.080411335, dEtot = 6.428e-03, dEband = 5.906e-02 +Start applying Kerker preconditioner ... +2-norm of RHS = 1.2985544981598, which took 0.003 ms + +iter_count = 30, r_2norm = 2.414e-04, tol*||rhs|| = 3.381e-04 + +Anderson update took 0.213 ms, out of which F'*F took 0.095 ms; b-Ax took 0.689 ms, out of which Lap took 0.675 ms +rank = 0, Mixing (+ precond) took 1.082 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000055864227, int_rho = 12.00000055864228, int_b + int_rho = 1.243e-14, checking this took 0.002 ms +2-norm of RHS = 37.2640003663415, which took 0.003 ms + +iter_count = 42, r_2norm = 2.526e-04, tol*||rhs|| = 3.726e-04 + +Anderson update took 0.301 ms, out of which F'*F took 0.134 ms; b-Ax took 0.893 ms, out of which Lap took 0.870 ms +Solving Poisson took 1.440 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.006 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.004 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.021 ms + +This SCF took 7.335 ms, scf error = 2.997e-01 +------------- +SCF iter 2 +------------- + + Chebfilt 2, in Chebyshev filtering, lambda_cutoff = 0.530994, lowerbound = -0.220917, upperbound = 39.998861 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 2.863 ms +rank = 0, Distribute orbital to block cyclic format took 0.053 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.027 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.093 ms +rank = 0, finding HY took 0.155 ms +rank = 0, distributing HY into block cyclic form took 0.082 ms +rank = 0, finding Y'*HY took 0.027 ms +Rank 0, Project_Hamiltonian used 0.480 ms +Total time for projection: 0.483 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.024 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.164 ms +rank = 0, Solve_Generalized_EigenProblem used 0.209 ms + first calculated eigval = -0.220106959325595 + last calculated eigval = 0.407011065210352 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22010695932560 +lambda[ 2] = 0.07853507285757 +lambda[ 3] = 0.08062592030403 +lambda[ 4] = 0.08275147811717 +lambda[ 5] = 0.12676665212171 +lambda[ 6] = 0.12902815354873 +lambda[ 7] = 0.13115268286205 +lambda[ 8] = 0.38564846906475 +lambda[ 9] = 0.39311246235063 +lambda[ 10] = 0.39557809560096 +lambda[ 11] = 0.40030412196148 +lambda[ 12] = 0.40701106521035 +==subpsace eigenproblem: bcast eigvals took 0.001 ms +Total time for solving subspace eigenvalue problem: 0.212 ms +rank = 0, subspace rotation using ScaLAPACK took 0.022 ms +rank = 0, Distributing orbital back into band + domain format took 0.037 ms +rank = 0, Subspace_Rotation used 0.081 ms + +Total time for subspace rotation: 0.082 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.039 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.130160343335 calculate fermi energy took 0.048 ms +rank = 0, --- Calculate rho: sum over local bands took 0.005 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.009 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.005 ms +rank = 0, Calculating density and magnetization took 3.737 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.005 ms +rank = 0, Transfering density and magnetization took 0.006 ms +Etot = -9.047788198842 +Eband = 0.556430250760 +E1 = 2.995318557465 +E2 = 0.072090116953 +E3 = -4.346762179394 +Exc = -4.373141348949 +Esc = -12.498708777036 +Entropy = -0.002358943522 +dE = 0.000e+00, dEband = 6.107e-03 +rank = 0, Calculating/Estimating energy took 0.025 ms, Etot = -9.047788199, dEtot = 8.156e-03, dEband = 6.107e-03 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.5497632101046, which took 0.003 ms + +iter_count = 36, r_2norm = 4.137e-05, tol*||rhs|| = 1.431e-04 + +Anderson update took 0.227 ms, out of which F'*F took 0.122 ms; b-Ax took 0.775 ms, out of which Lap took 0.758 ms +rank = 0, Mixing (+ precond) took 1.334 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000055864227, int_rho = 12.00000055864228, int_b + int_rho = 8.882e-15, checking this took 0.002 ms +2-norm of RHS = 37.3874872632544, which took 0.003 ms + +iter_count = 42, r_2norm = 7.481e-05, tol*||rhs|| = 3.739e-04 + +Anderson update took 0.257 ms, out of which F'*F took 0.150 ms; b-Ax took 0.884 ms, out of which Lap took 0.862 ms +Solving Poisson took 1.321 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.006 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.003 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.026 ms + +This SCF took 6.702 ms, scf error = 1.694e-01 +------------- +SCF iter 3 +------------- + + Chebfilt 3, in Chebyshev filtering, lambda_cutoff = 0.507011, lowerbound = -0.220107, upperbound = 39.998861 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 2.986 ms +rank = 0, Distribute orbital to block cyclic format took 0.058 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.026 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.097 ms +rank = 0, finding HY took 0.172 ms +rank = 0, distributing HY into block cyclic form took 0.063 ms +rank = 0, finding Y'*HY took 0.026 ms +Rank 0, Project_Hamiltonian used 0.389 ms +Total time for projection: 0.391 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.024 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.068 ms +rank = 0, Solve_Generalized_EigenProblem used 0.100 ms + first calculated eigval = -0.220556251279042 + last calculated eigval = 0.409190516237066 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22055625127904 +lambda[ 2] = 0.07767834595886 +lambda[ 3] = 0.08022697730264 +lambda[ 4] = 0.08204811591685 +lambda[ 5] = 0.12487261330451 +lambda[ 6] = 0.12775386828506 +lambda[ 7] = 0.13366666264764 +lambda[ 8] = 0.38348571107776 +lambda[ 9] = 0.38703678277759 +lambda[ 10] = 0.39321179323361 +lambda[ 11] = 0.39972769422080 +lambda[ 12] = 0.40919051623707 +==subpsace eigenproblem: bcast eigvals took 0.001 ms +Total time for solving subspace eigenvalue problem: 0.102 ms +rank = 0, subspace rotation using ScaLAPACK took 0.021 ms +rank = 0, Distributing orbital back into band + domain format took 0.030 ms +rank = 0, Subspace_Rotation used 0.062 ms + +Total time for subspace rotation: 0.063 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.130734556460 calculate fermi energy took 0.005 ms +rank = 0, --- Calculate rho: sum over local bands took 0.005 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.008 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.005 ms +rank = 0, Calculating density and magnetization took 3.601 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.006 ms +rank = 0, Transfering density and magnetization took 0.013 ms +Etot = -9.050666751918 +Eband = 0.544575933933 +E1 = 3.010228178597 +E2 = 0.080242472197 +E3 = -4.339532456989 +Exc = -4.365354011198 +Esc = -12.498708777036 +Entropy = -0.000698061006 +dE = 0.000e+00, dEband = 2.964e-03 +rank = 0, Calculating/Estimating energy took 0.025 ms, Etot = -9.050666752, dEtot = 7.196e-04, dEband = 2.964e-03 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.2847684947766, which took 0.003 ms + +iter_count = 36, r_2norm = 2.072e-05, tol*||rhs|| = 7.413e-05 + +Anderson update took 0.227 ms, out of which F'*F took 0.138 ms; b-Ax took 0.844 ms, out of which Lap took 0.826 ms +rank = 0, Mixing (+ precond) took 1.348 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000055864227, int_rho = 12.00000055864228, int_b + int_rho = 1.066e-14, checking this took 0.002 ms +2-norm of RHS = 37.4376746927968, which took 0.003 ms + +iter_count = 36, r_2norm = 2.389e-04, tol*||rhs|| = 3.744e-04 + +Anderson update took 0.211 ms, out of which F'*F took 0.120 ms; b-Ax took 0.808 ms, out of which Lap took 0.789 ms +Solving Poisson took 1.250 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.006 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.004 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.022 ms + +This SCF took 6.568 ms, scf error = 1.825e-01 +------------- +SCF iter 4 +------------- + + Chebfilt 4, in Chebyshev filtering, lambda_cutoff = 0.509191, lowerbound = -0.220556, upperbound = 39.998861 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 3.147 ms +rank = 0, Distribute orbital to block cyclic format took 0.048 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.025 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.088 ms +rank = 0, finding HY took 0.172 ms +rank = 0, distributing HY into block cyclic form took 0.039 ms +rank = 0, finding Y'*HY took 0.050 ms +Rank 0, Project_Hamiltonian used 0.372 ms +Total time for projection: 0.373 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.025 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.047 ms +rank = 0, Solve_Generalized_EigenProblem used 0.089 ms + first calculated eigval = -0.220580584750653 + last calculated eigval = 0.408615836763458 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22058058475065 +lambda[ 2] = 0.07766477640828 +lambda[ 3] = 0.08029207270750 +lambda[ 4] = 0.08201645428567 +lambda[ 5] = 0.12757109907193 +lambda[ 6] = 0.12845583769576 +lambda[ 7] = 0.12996617291310 +lambda[ 8] = 0.38123628355754 +lambda[ 9] = 0.38769609060907 +lambda[ 10] = 0.39163378570381 +lambda[ 11] = 0.39749906051027 +lambda[ 12] = 0.40861583676346 +==subpsace eigenproblem: bcast eigvals took 0.001 ms +Total time for solving subspace eigenvalue problem: 0.091 ms +rank = 0, subspace rotation using ScaLAPACK took 0.021 ms +rank = 0, Distributing orbital back into band + domain format took 0.032 ms +rank = 0, Subspace_Rotation used 0.074 ms + +Total time for subspace rotation: 0.075 ms +collect_all_lambda took: 0.000 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.129475194612 calculate fermi energy took 0.005 ms +rank = 0, --- Calculate rho: sum over local bands took 0.005 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.050 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.002 ms +rank = 0, Calculating density and magnetization took 3.819 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.006 ms +rank = 0, Transfering density and magnetization took 0.010 ms +Etot = -9.044168807393 +Eband = 0.552178054824 +E1 = 3.014065295223 +E2 = 0.083438247860 +E3 = -4.338581680621 +Exc = -4.363820194338 +Esc = -12.498708777036 +Entropy = -0.003026618827 +dE = 0.000e+00, dEband = 1.901e-03 +rank = 0, Calculating/Estimating energy took 0.020 ms, Etot = -9.044168807, dEtot = 1.624e-03, dEband = 1.901e-03 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.1047328123390, which took 0.003 ms + +iter_count = 36, r_2norm = 8.832e-06, tol*||rhs|| = 2.727e-05 + +Anderson update took 0.267 ms, out of which F'*F took 0.115 ms; b-Ax took 0.853 ms, out of which Lap took 0.836 ms +rank = 0, Mixing (+ precond) took 1.443 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000055864227, int_rho = 12.00000055864228, int_b + int_rho = 1.421e-14, checking this took 0.002 ms +2-norm of RHS = 37.4808680942395, which took 0.003 ms + +iter_count = 36, r_2norm = 1.027e-04, tol*||rhs|| = 3.748e-04 + +Anderson update took 0.228 ms, out of which F'*F took 0.116 ms; b-Ax took 0.862 ms, out of which Lap took 0.842 ms +Solving Poisson took 1.339 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.007 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.043 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.064 ms + +This SCF took 6.953 ms, scf error = 3.796e-02 +------------- +SCF iter 5 +------------- + + Chebfilt 5, in Chebyshev filtering, lambda_cutoff = 0.508616, lowerbound = -0.220581, upperbound = 39.998861 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 3.072 ms +rank = 0, Distribute orbital to block cyclic format took 0.112 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.029 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.158 ms +rank = 0, finding HY took 0.220 ms +rank = 0, distributing HY into block cyclic form took 0.140 ms +rank = 0, finding Y'*HY took 0.074 ms +Rank 0, Project_Hamiltonian used 0.739 ms +Total time for projection: 0.741 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.037 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.064 ms +rank = 0, Solve_Generalized_EigenProblem used 0.114 ms + first calculated eigval = -0.220559630621269 + last calculated eigval = 0.408048319427071 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22055963062127 +lambda[ 2] = 0.07786422557780 +lambda[ 3] = 0.08044533939381 +lambda[ 4] = 0.08186995756411 +lambda[ 5] = 0.12731770583293 +lambda[ 6] = 0.12861636447476 +lambda[ 7] = 0.12992778783014 +lambda[ 8] = 0.37905499507387 +lambda[ 9] = 0.38623536616286 +lambda[ 10] = 0.39002281371314 +lambda[ 11] = 0.39753053246897 +lambda[ 12] = 0.40804831942707 +==subpsace eigenproblem: bcast eigvals took 0.001 ms +Total time for solving subspace eigenvalue problem: 0.117 ms +rank = 0, subspace rotation using ScaLAPACK took 0.024 ms +rank = 0, Distributing orbital back into band + domain format took 0.067 ms +rank = 0, Subspace_Rotation used 0.103 ms + +Total time for subspace rotation: 0.104 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.003 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.129472822733 calculate fermi energy took 0.006 ms +rank = 0, --- Calculate rho: sum over local bands took 0.005 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.011 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.005 ms +rank = 0, Calculating density and magnetization took 4.105 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.008 ms +rank = 0, Transfering density and magnetization took 0.009 ms +Etot = -9.044339399116 +Eband = 0.552354825559 +E1 = 3.016721479856 +E2 = 0.087139173327 +E3 = -4.338822539275 +Exc = -4.363392943021 +Esc = -12.498708777036 +Entropy = -0.002997350421 +dE = 0.000e+00, dEband = 4.419e-05 +rank = 0, Calculating/Estimating energy took 0.026 ms, Etot = -9.044339399, dEtot = 4.265e-05, dEband = 4.419e-05 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0664228966052, which took 0.003 ms + +iter_count = 36, r_2norm = 3.856e-06, tol*||rhs|| = 1.729e-05 + +Anderson update took 0.276 ms, out of which F'*F took 0.116 ms; b-Ax took 0.837 ms, out of which Lap took 0.819 ms +rank = 0, Mixing (+ precond) took 1.436 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000055864227, int_rho = 12.00000055864228, int_b + int_rho = 1.066e-14, checking this took 0.002 ms +2-norm of RHS = 37.4897901770126, which took 0.003 ms + +iter_count = 30, r_2norm = 2.737e-04, tol*||rhs|| = 3.749e-04 + +Anderson update took 0.411 ms, out of which F'*F took 0.096 ms; b-Ax took 0.787 ms, out of which Lap took 0.770 ms +Solving Poisson took 1.365 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.007 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.007 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.135 ms + +This SCF took 7.340 ms, scf error = 5.947e-02 +------------- +SCF iter 6 +------------- + + Chebfilt 6, in Chebyshev filtering, lambda_cutoff = 0.508048, lowerbound = -0.220560, upperbound = 39.998861 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 3.188 ms +rank = 0, Distribute orbital to block cyclic format took 0.108 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.033 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.205 ms +rank = 0, finding HY took 0.203 ms +rank = 0, distributing HY into block cyclic form took 0.062 ms +rank = 0, finding Y'*HY took 0.026 ms +Rank 0, Project_Hamiltonian used 0.541 ms +Total time for projection: 0.542 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.036 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.062 ms +rank = 0, Solve_Generalized_EigenProblem used 0.113 ms + first calculated eigval = -0.220566330574822 + last calculated eigval = 0.406784468568295 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22056633057482 +lambda[ 2] = 0.07786328609843 +lambda[ 3] = 0.08046523025597 +lambda[ 4] = 0.08185048494958 +lambda[ 5] = 0.12751233908870 +lambda[ 6] = 0.12860626067589 +lambda[ 7] = 0.12970119520833 +lambda[ 8] = 0.37589756674638 +lambda[ 9] = 0.38464323762170 +lambda[ 10] = 0.38816290257938 +lambda[ 11] = 0.39738647621540 +lambda[ 12] = 0.40678446856830 +==subpsace eigenproblem: bcast eigvals took 0.002 ms +Total time for solving subspace eigenvalue problem: 0.184 ms +rank = 0, subspace rotation using ScaLAPACK took 0.025 ms +rank = 0, Distributing orbital back into band + domain format took 0.037 ms +rank = 0, Subspace_Rotation used 0.122 ms + +Total time for subspace rotation: 0.123 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.003 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.129402834203 calculate fermi energy took 0.006 ms +rank = 0, --- Calculate rho: sum over local bands took 0.005 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.010 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.005 ms +rank = 0, Calculating density and magnetization took 4.155 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.008 ms +rank = 0, Transfering density and magnetization took 0.009 ms +Etot = -9.044033663790 +Eband = 0.552650140076 +E1 = 3.017406624501 +E2 = 0.087770950948 +E3 = -4.338698721464 +Exc = -4.363153648767 +Esc = -12.498708777036 +Entropy = -0.003155773081 +dE = 0.000e+00, dEband = 7.383e-05 +rank = 0, Calculating/Estimating energy took 0.027 ms, Etot = -9.044033664, dEtot = 7.643e-05, dEband = 7.383e-05 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0085678805771, which took 0.003 ms + +iter_count = 36, r_2norm = 1.572e-06, tol*||rhs|| = 2.230e-06 + +Anderson update took 0.490 ms, out of which F'*F took 0.116 ms; b-Ax took 0.850 ms, out of which Lap took 0.832 ms +rank = 0, Mixing (+ precond) took 1.675 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000055864227, int_rho = 12.00000055864228, int_b + int_rho = 1.776e-14, checking this took 0.002 ms +2-norm of RHS = 37.5051648887426, which took 0.003 ms + +iter_count = 30, r_2norm = 1.187e-04, tol*||rhs|| = 3.751e-04 + +Anderson update took 0.197 ms, out of which F'*F took 0.095 ms; b-Ax took 0.646 ms, out of which Lap took 0.613 ms +Solving Poisson took 0.998 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.008 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.007 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.025 ms + +This SCF took 7.133 ms, scf error = 1.388e-02 +------------- +SCF iter 7 +------------- + + Chebfilt 7, in Chebyshev filtering, lambda_cutoff = 0.506784, lowerbound = -0.220566, upperbound = 39.998861 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 2.952 ms +rank = 0, Distribute orbital to block cyclic format took 0.094 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.029 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.142 ms +rank = 0, finding HY took 0.248 ms +rank = 0, distributing HY into block cyclic form took 0.095 ms +rank = 0, finding Y'*HY took 0.027 ms +Rank 0, Project_Hamiltonian used 0.530 ms +Total time for projection: 0.532 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.033 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.073 ms +rank = 0, Solve_Generalized_EigenProblem used 0.141 ms + first calculated eigval = -0.220555376198896 + last calculated eigval = 0.405878944514809 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22055537619890 +lambda[ 2] = 0.07791105848578 +lambda[ 3] = 0.08049986517818 +lambda[ 4] = 0.08182038803679 +lambda[ 5] = 0.12751143993649 +lambda[ 6] = 0.12866878009836 +lambda[ 7] = 0.12962460068158 +lambda[ 8] = 0.37305674752323 +lambda[ 9] = 0.38323101520932 +lambda[ 10] = 0.38629403212057 +lambda[ 11] = 0.39707341165847 +lambda[ 12] = 0.40587894451481 +==subpsace eigenproblem: bcast eigvals took 0.001 ms +Total time for solving subspace eigenvalue problem: 0.144 ms +rank = 0, subspace rotation using ScaLAPACK took 0.022 ms +rank = 0, Distributing orbital back into band + domain format took 0.030 ms +rank = 0, Subspace_Rotation used 0.070 ms + +Total time for subspace rotation: 0.071 ms +collect_all_lambda took: 0.000 ms +Calculate Efermi locally took: 0.003 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.129393095672 calculate fermi energy took 0.006 ms +rank = 0, --- Calculate rho: sum over local bands took 0.005 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.009 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.005 ms +rank = 0, Calculating density and magnetization took 3.779 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.007 ms +rank = 0, Transfering density and magnetization took 0.008 ms +Etot = -9.044021674198 +Eband = 0.552832986431 +E1 = 3.018292646265 +E2 = 0.089042848944 +E3 = -4.338796954210 +Exc = -4.362999262766 +Esc = -12.498708777036 +Entropy = -0.003193372359 +dE = 0.000e+00, dEband = 4.571e-05 +rank = 0, Calculating/Estimating energy took 0.049 ms, Etot = -9.044021674, dEtot = 2.997e-06, dEband = 4.571e-05 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0076982238806, which took 0.003 ms + +iter_count = 36, r_2norm = 4.819e-07, tol*||rhs|| = 2.004e-06 + +Anderson update took 0.243 ms, out of which F'*F took 0.134 ms; b-Ax took 0.790 ms, out of which Lap took 0.774 ms +rank = 0, Mixing (+ precond) took 1.321 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000055864227, int_rho = 12.00000055864228, int_b + int_rho = 1.066e-14, checking this took 0.002 ms +2-norm of RHS = 37.5052954344234, which took 0.003 ms + +iter_count = 18, r_2norm = 1.571e-04, tol*||rhs|| = 3.751e-04 + +Anderson update took 0.175 ms, out of which F'*F took 0.058 ms; b-Ax took 0.421 ms, out of which Lap took 0.411 ms +Solving Poisson took 0.746 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.011 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.006 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.064 ms + +This SCF took 6.234 ms, scf error = 9.355e-03 +------------- +SCF iter 8 +------------- + + Chebfilt 8, in Chebyshev filtering, lambda_cutoff = 0.505879, lowerbound = -0.220555, upperbound = 39.998861 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 3.030 ms +rank = 0, Distribute orbital to block cyclic format took 0.075 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.027 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.110 ms +rank = 0, finding HY took 0.190 ms +rank = 0, distributing HY into block cyclic form took 0.053 ms +rank = 0, finding Y'*HY took 0.024 ms +Rank 0, Project_Hamiltonian used 0.390 ms +Total time for projection: 0.392 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.031 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.073 ms +rank = 0, Solve_Generalized_EigenProblem used 0.112 ms + first calculated eigval = -0.220556093448702 + last calculated eigval = 0.404836334781054 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22055609344870 +lambda[ 2] = 0.07790618159051 +lambda[ 3] = 0.08049796945369 +lambda[ 4] = 0.08182056765692 +lambda[ 5] = 0.12751801217798 +lambda[ 6] = 0.12865700596612 +lambda[ 7] = 0.12963345619348 +lambda[ 8] = 0.37026238795740 +lambda[ 9] = 0.38181370437793 +lambda[ 10] = 0.38444496232924 +lambda[ 11] = 0.39681944781518 +lambda[ 12] = 0.40483633478105 +==subpsace eigenproblem: bcast eigvals took 0.001 ms +Total time for solving subspace eigenvalue problem: 0.115 ms +rank = 0, subspace rotation using ScaLAPACK took 0.021 ms +rank = 0, Distributing orbital back into band + domain format took 0.029 ms +rank = 0, Subspace_Rotation used 0.061 ms + +Total time for subspace rotation: 0.062 ms +collect_all_lambda took: 0.000 ms +Calculate Efermi locally took: 0.003 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.129393682485 calculate fermi energy took 0.005 ms +rank = 0, --- Calculate rho: sum over local bands took 0.005 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.007 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.005 ms +rank = 0, Calculating density and magnetization took 3.666 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.006 ms +rank = 0, Transfering density and magnetization took 0.007 ms +Etot = -9.044016768835 +Eband = 0.552818989761 +E1 = 3.018314385719 +E2 = 0.089048498664 +E3 = -4.338791646081 +Exc = -4.362993737475 +Esc = -12.498708777036 +Entropy = -0.003190777222 +dE = 0.000e+00, dEband = 3.499e-06 +rank = 0, Calculating/Estimating energy took 0.025 ms, Etot = -9.044016769, dEtot = 1.226e-06, dEband = 3.499e-06 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0043680675227, which took 0.003 ms + +iter_count = 36, r_2norm = 2.985e-07, tol*||rhs|| = 1.137e-06 + +Anderson update took 0.231 ms, out of which F'*F took 0.117 ms; b-Ax took 0.806 ms, out of which Lap took 0.789 ms +rank = 0, Mixing (+ precond) took 1.330 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000055864227, int_rho = 12.00000055864227, int_b + int_rho = 7.105e-15, checking this took 0.002 ms +2-norm of RHS = 37.5060796923083, which took 0.003 ms + +iter_count = 18, r_2norm = 2.885e-04, tol*||rhs|| = 3.751e-04 + +Anderson update took 0.105 ms, out of which F'*F took 0.057 ms; b-Ax took 0.422 ms, out of which Lap took 0.412 ms +Solving Poisson took 0.624 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.041 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.004 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.061 ms + +This SCF took 5.961 ms, scf error = 4.065e-03 +------------- +SCF iter 9 +------------- + + Chebfilt 9, in Chebyshev filtering, lambda_cutoff = 0.504836, lowerbound = -0.220556, upperbound = 39.998861 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 3.161 ms +rank = 0, Distribute orbital to block cyclic format took 0.079 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.028 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.116 ms +rank = 0, finding HY took 0.194 ms +rank = 0, distributing HY into block cyclic form took 0.053 ms +rank = 0, finding Y'*HY took 0.024 ms +Rank 0, Project_Hamiltonian used 0.405 ms +Total time for projection: 0.406 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.032 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.085 ms +rank = 0, Solve_Generalized_EigenProblem used 0.131 ms + first calculated eigval = -0.220556056415148 + last calculated eigval = 0.403696533804998 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22055605641515 +lambda[ 2] = 0.07790606397054 +lambda[ 3] = 0.08049633631360 +lambda[ 4] = 0.08181951823195 +lambda[ 5] = 0.12753370557994 +lambda[ 6] = 0.12863523629934 +lambda[ 7] = 0.12964295012993 +lambda[ 8] = 0.36781185478789 +lambda[ 9] = 0.38050934592571 +lambda[ 10] = 0.38275448265491 +lambda[ 11] = 0.39654859719110 +lambda[ 12] = 0.40369653380500 +==subpsace eigenproblem: bcast eigvals took 0.001 ms +Total time for solving subspace eigenvalue problem: 0.134 ms +rank = 0, subspace rotation using ScaLAPACK took 0.022 ms +rank = 0, Distributing orbital back into band + domain format took 0.032 ms +rank = 0, Subspace_Rotation used 0.057 ms + +Total time for subspace rotation: 0.058 ms +collect_all_lambda took: 0.000 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.129392530670 calculate fermi energy took 0.005 ms +rank = 0, --- Calculate rho: sum over local bands took 0.006 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.008 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.005 ms +rank = 0, Calculating density and magnetization took 3.820 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.007 ms +rank = 0, Transfering density and magnetization took 0.012 ms +Etot = -9.044016175376 +Eband = 0.552818171683 +E1 = 3.018363229798 +E2 = 0.089110249954 +E3 = -4.338801169447 +Exc = -4.362990127159 +Esc = -12.498708777036 +Entropy = -0.003189592155 +dE = 0.000e+00, dEband = 2.045e-07 +rank = 0, Calculating/Estimating energy took 0.025 ms, Etot = -9.044016175, dEtot = 1.484e-07, dEband = 2.045e-07 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0008239666833, which took 0.003 ms + +iter_count = 36, r_2norm = 1.116e-07, tol*||rhs|| = 2.145e-07 + +Anderson update took 0.262 ms, out of which F'*F took 0.117 ms; b-Ax took 0.948 ms, out of which Lap took 0.931 ms +rank = 0, Mixing (+ precond) took 1.513 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000055864227, int_rho = 12.00000055864228, int_b + int_rho = 1.066e-14, checking this took 0.002 ms +2-norm of RHS = 37.5064148131071, which took 0.003 ms + +iter_count = 12, r_2norm = 2.802e-04, tol*||rhs|| = 3.751e-04 + +Anderson update took 0.067 ms, out of which F'*F took 0.038 ms; b-Ax took 0.236 ms, out of which Lap took 0.230 ms +Solving Poisson took 0.377 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.006 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.005 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.026 ms + +This SCF took 6.101 ms, scf error = 2.050e-03 +------------- +SCF iter 10 +------------- + + Chebfilt 10, in Chebyshev filtering, lambda_cutoff = 0.503697, lowerbound = -0.220556, upperbound = 39.998861 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 3.074 ms +rank = 0, Distribute orbital to block cyclic format took 0.080 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.028 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.119 ms +rank = 0, finding HY took 0.191 ms +rank = 0, distributing HY into block cyclic form took 0.057 ms +rank = 0, finding Y'*HY took 0.052 ms +Rank 0, Project_Hamiltonian used 0.434 ms +Total time for projection: 0.444 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.032 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.053 ms +rank = 0, Solve_Generalized_EigenProblem used 0.092 ms + first calculated eigval = -0.220555828711021 + last calculated eigval = 0.402521500615544 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22055582871102 +lambda[ 2] = 0.07790897305657 +lambda[ 3] = 0.08049850286002 +lambda[ 4] = 0.08181949379225 +lambda[ 5] = 0.12752863717337 +lambda[ 6] = 0.12864260949912 +lambda[ 7] = 0.12963721346531 +lambda[ 8] = 0.36583569452786 +lambda[ 9] = 0.37932842903022 +lambda[ 10] = 0.38131358164676 +lambda[ 11] = 0.39633942772722 +lambda[ 12] = 0.40252150061554 +==subpsace eigenproblem: bcast eigvals took 0.001 ms +Total time for solving subspace eigenvalue problem: 0.096 ms +rank = 0, subspace rotation using ScaLAPACK took 0.022 ms +rank = 0, Distributing orbital back into band + domain format took 0.034 ms +rank = 0, Subspace_Rotation used 0.068 ms + +Total time for subspace rotation: 0.069 ms +collect_all_lambda took: 0.000 ms +Calculate Efermi locally took: 0.003 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.129391866645 calculate fermi energy took 0.005 ms +rank = 0, --- Calculate rho: sum over local bands took 0.005 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.008 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.038 ms +rank = 0, Calculating density and magnetization took 3.799 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.008 ms +rank = 0, Transfering density and magnetization took 0.010 ms +Etot = -9.044014664030 +Eband = 0.552826520439 +E1 = 3.018370266612 +E2 = 0.089130977015 +E3 = -4.338811757963 +Exc = -4.362992347537 +Esc = -12.498708777036 +Entropy = -0.003191107457 +dE = 0.000e+00, dEband = 2.087e-06 +rank = 0, Calculating/Estimating energy took 0.028 ms, Etot = -9.044014664, dEtot = 3.778e-07, dEband = 2.087e-06 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0001958889431, which took 0.003 ms + +iter_count = 36, r_2norm = 2.951e-08, tol*||rhs|| = 5.100e-08 + +Anderson update took 0.260 ms, out of which F'*F took 0.165 ms; b-Ax took 0.976 ms, out of which Lap took 0.959 ms +rank = 0, Mixing (+ precond) took 1.490 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000055864227, int_rho = 12.00000055864228, int_b + int_rho = 1.599e-14, checking this took 0.002 ms +2-norm of RHS = 37.5064990131741, which took 0.003 ms + +iter_count = 12, r_2norm = 1.349e-04, tol*||rhs|| = 3.751e-04 + +Anderson update took 0.071 ms, out of which F'*F took 0.044 ms; b-Ax took 0.298 ms, out of which Lap took 0.291 ms +Solving Poisson took 0.458 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.006 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.005 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.031 ms + +This SCF took 6.151 ms, scf error = 1.261e-03 +------------- +SCF iter 11 +------------- + + Chebfilt 11, in Chebyshev filtering, lambda_cutoff = 0.502522, lowerbound = -0.220556, upperbound = 39.998861 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 3.092 ms +rank = 0, Distribute orbital to block cyclic format took 0.077 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.032 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.130 ms +rank = 0, finding HY took 0.197 ms +rank = 0, distributing HY into block cyclic form took 0.057 ms +rank = 0, finding Y'*HY took 0.024 ms +Rank 0, Project_Hamiltonian used 0.429 ms +Total time for projection: 0.430 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.068 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.052 ms +rank = 0, Solve_Generalized_EigenProblem used 0.137 ms + first calculated eigval = -0.220556300576974 + last calculated eigval = 0.401345526025576 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22055630057697 +lambda[ 2] = 0.07790744072958 +lambda[ 3] = 0.08049714590752 +lambda[ 4] = 0.08181926940661 +lambda[ 5] = 0.12753015737736 +lambda[ 6] = 0.12863709138385 +lambda[ 7] = 0.12964227511614 +lambda[ 8] = 0.36433133191577 +lambda[ 9] = 0.37825166695919 +lambda[ 10] = 0.38017082850170 +lambda[ 11] = 0.39612933508409 +lambda[ 12] = 0.40134552602558 +==subpsace eigenproblem: bcast eigvals took 0.001 ms +Total time for solving subspace eigenvalue problem: 0.140 ms +rank = 0, subspace rotation using ScaLAPACK took 0.022 ms +rank = 0, Distributing orbital back into band + domain format took 0.031 ms +rank = 0, Subspace_Rotation used 0.069 ms + +Total time for subspace rotation: 0.070 ms +collect_all_lambda took: 0.000 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.129392261578 calculate fermi energy took 0.005 ms +rank = 0, --- Calculate rho: sum over local bands took 0.005 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.008 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.002 ms +rank = 0, Calculating density and magnetization took 3.855 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.007 ms +rank = 0, Transfering density and magnetization took 0.013 ms +Etot = -9.044015698563 +Eband = 0.552816694964 +E1 = 3.018378944520 +E2 = 0.089133765989 +E3 = -4.338809053539 +Exc = -4.362988871081 +Esc = -12.498708777036 +Entropy = -0.003188977480 +dE = 0.000e+00, dEband = 2.456e-06 +rank = 0, Calculating/Estimating energy took 0.044 ms, Etot = -9.044015699, dEtot = 2.586e-07, dEband = 2.456e-06 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0001001385454, which took 0.003 ms + +iter_count = 36, r_2norm = 9.178e-09, tol*||rhs|| = 2.607e-08 + +Anderson update took 0.254 ms, out of which F'*F took 0.116 ms; b-Ax took 0.804 ms, out of which Lap took 0.787 ms +rank = 0, Mixing (+ precond) took 1.364 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000055864227, int_rho = 12.00000055864228, int_b + int_rho = 1.421e-14, checking this took 0.002 ms +2-norm of RHS = 37.5065330599613, which took 0.003 ms + +iter_count = 6, r_2norm = 9.747e-05, tol*||rhs|| = 3.751e-04 + +Anderson update took 0.033 ms, out of which F'*F took 0.019 ms; b-Ax took 0.117 ms, out of which Lap took 0.114 ms +Solving Poisson took 0.203 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.007 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.005 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.026 ms + +This SCF took 5.841 ms, scf error = 4.797e-05 +The last 12 occupations of kpoints #1 are (Nelectron = 12): +lambda[ 1] = -0.22055630057697, occ[ 1] = 2.00000000000000 +lambda[ 2] = 0.07790744072958, occ[ 2] = 2.00000000000000 +lambda[ 3] = 0.08049714590752, occ[ 3] = 2.00000000000000 +lambda[ 4] = 0.08181926940661, occ[ 4] = 2.00000000000000 +lambda[ 5] = 0.12753015737736, occ[ 5] = 1.75307023383699 +lambda[ 6] = 0.12863709138385, occ[ 6] = 1.37775623730818 +lambda[ 7] = 0.12964227511614, occ[ 7] = 0.86917408778576 +lambda[ 8] = 0.36433133191577, occ[ 8] = 0.00000000000000 +lambda[ 9] = 0.37825166695919, occ[ 9] = 0.00000000000000 +lambda[ 10] = 0.38017082850170, occ[ 10] = 0.00000000000000 +lambda[ 11] = 0.39612933508409, occ[ 11] = 0.00000000000000 +lambda[ 12] = 0.40134552602558, occ[ 12] = 0.00000000000000 + +k = [0.000, 0.000, 0.000] +Occupation of state 11 (90%) = 0.000000000000000. +Occupation of state 12 (100%) = 0.000000000000000. +Start calculating local components of forces ... +time for sorting and interpolate pseudopotential: 0.324 ms, time for Allreduce/Reduce: 0.007 ms +Time for calculating local force components: 3.611 ms +Start Calculating nonlocal forces +force_nloc = + -0.01717454477819 -0.00171703032586 -0.02505264698463 + -0.00330519097784 -0.00878224560926 -0.00967230838401 + 0.01676495856718 -0.00150737439158 0.01568023843882 + 0.00347671140324 0.01178882100836 0.01646442957916 +force_loc = + 0.00837642703493 -0.00019202513181 0.01839669573565 + 0.00059146033952 0.00223852159334 0.00895577124744 + -0.00877824419984 0.00347952804608 -0.01151960579917 + -0.00027899961063 -0.00504026734919 -0.01338206497993 +Time for calculating nonlocal force components: 0.219 ms +forces_xc: + 0.00230224310744 0.00014100509879 0.00307381535549 + 0.00045761681731 0.00097029305490 0.00119177299967 + -0.00197251678419 -0.00003329305388 -0.00200470517020 + -0.00048361736521 -0.00133759408158 -0.00211826800335 +Time for calculating XC forces components: 10.099 ms + Cartesian force = + -0.00648995052425 -0.00177013507346 -0.00358541690223 + -0.00225018970944 -0.00557551567559 0.00047195485437 + 0.00602012169472 0.00193677588604 0.00215264646072 + 0.00272001853897 0.00540887486301 0.00096081558714 +Start calculating exchange-correlation components of stress ... +Start calculating NLCC exchange-correlation components of stress ... +time for sorting and interpolate pseudopotential: 0.621 ms, time for Allreduce/Reduce: 0.002 ms +NLCC XC contribution to stress (GPa): + 79.435453601430766 0.032432009775712 0.064402807200070 + 0.032432009775712 79.816239108323202 -0.043937467600514 + 0.064402807200070 -0.043937467600514 78.968448853694383 + +XC contribution to stress (GPa): + 78.203093791594640 0.029366522682708 0.060896816528656 + 0.029366522682708 78.545781829639893 -0.037045685385252 + 0.060896816528656 -0.037045685385252 77.794961410800013 +Time for calculating exchange-correlation stress components: 10.451 ms +Start calculating local components of stress ... +time for sorting and interpolate pseudopotential: 0.604 ms, time for Allreduce/Reduce: 0.451 ms + +Electrostatics contribution to stress (GPa): + 163.892183859264406 -0.008912662491135 -0.235901882470674 + -0.008912662491135 171.925549596650797 -0.159681474104328 + -0.235901882470674 -0.159681474104328 158.029514243863304 +Time for calculating local stress components: 13.724 ms +Start calculating stress contributions from kinetic and nonlocal psp. + +Non-local contribution to stress (GPa): + -92.088453443780722 -0.183183126623181 -0.360627805933848 + -0.183183126623181 -95.434803185222762 0.250032780280576 + -0.360627805933848 0.250032780280576 -88.850709125704043 + +Kinetic contribution to stress (GPa): + -163.882009030972227 -0.041928937753987 -0.121164149505280 + -0.041928937753987 -144.832726339469446 -0.145199125448438 + -0.121164149505280 -0.145199125448438 -176.902125222506214 +Time for calculating nonlocal+kinetic stress components: 0.774 ms + +Electronic contribution to stress (GPa): + -13.875184823893896 -0.204658204185594 -0.656797021381145 + -0.204658204185594 10.203801901598458 -0.091893504657443 + -0.656797021381145 -0.091893504657443 -29.928358693546933 +@Driver mode: single point #5, Total energy: -9.044016 +@Driver mode: total energy in eV unit: -246.100204 +@Driver mode: get raw header STATUS +@Driver mode: Sending message to socket: HAVEDATA ### +@Driver mode: get raw header GETFORCE +SPARC's electronic stress information is (Ha/Bohr^3): -0.000472 -0.000007 -0.000022 0.000347 -0.000003 -0.001017 +Virial matrix is (Ha): 0.211418 0.003118 0.010008 + 0.003118 -0.155477 0.001400 + 0.010008 0.001400 0.456023 +@Driver mode: Sending message to socket: FORCEREADY ### +@Driver mode: get raw header STATUS {/?Е +@Driver mode: Sending message to socket: READY ### +@Driver mode: get raw header POSDATA +Starting socket communication +Received from socket the following position data: +natoms: 4 +cell: 7.576857 0.000000 0.000000 + 0.000000 7.576857 0.000000 + 0.000000 0.000000 7.576857 +inverse cell 0.131981 0.000000 0.000000 + 0.000000 0.131981 0.000000 + 0.000000 0.000000 0.131981 + + +CELL_TYP: 0 + +[k1_red,k2_red,k3_red] = 0.0000 0.0000 0.0000 +After symmetry reduction, Nkpts_sym = 1 +k1[ 0]: 0.0000, k2[ 0]: 0.0000, k3[ 0]: 0.0000, kptwt[ 0]: 1.000 +Rbmax_x = 15.051238, Rbmax_y = 15.051238, Rbmax_z = 15.051238 +rlen_ex = 74088, nxp = 42, nyp = 42, nzp = 42 +time spent on qsort: 0.075 ms. +time spent on vectorized spline interp: 0.250 ms. +Z = 3,rb_x = 8.505619,rb_y = 8.505619,rb_z = 8.505619,error = 2.045E-09,Bint = -3.0000000020446 +Z = 3,rb_x = 5.232809,rb_y = 5.232809,rb_z = 5.232809,error = 6.229E-06,Bint = -3.0000062289692 +Z = 3,rb_x = 6.869214,rb_y = 6.869214,rb_z = 6.869214,error = 6.121E-07,Bint = -2.9999993879059 +Z = 3,rb_x = 6.051012,rb_y = 6.051012,rb_z = 6.051012,error = 1.065E-05,Bint = -2.9999893451553 +Z = 3,rb_x = 6.460113,rb_y = 6.460113,rb_z = 6.460113,error = 3.724E-06,Bint = -3.0000037240684 +dx = 0.505124, dy = 0.505124, dz = 0.505124, Ncube_x = 14, Ncube_y = 14, Ncube_z = 14 +ityp = 0, converged in 5 iters, err_cur = 6.12E-07, TOL = 1.00E-06, rb = {6.869214, 6.869214, 6.869214}, after proj to grid rb = {7.071733, 7.071733, 7.071733} +time for finding rb using bisection: 0.274 ms. +SocketSCFCOUNT is 7 +Start ground-state calculation. + +Computing nearest neighbor distance (5.052 Bohr) takes 0.000 ms + +WARNING: REFERENCE_CUFOFF (0.500000 Bohr) < MESH_SPACING (dx 0.505124 Bohr, dy 0.505124 Bohr, dz 0.505124 Bohr) in SCF#7 +Calculating electron density ... +Finding atoms that influence the local process domain ... + +Finding influencing atoms took 0.005 ms +Calculating pseudocharge density ... +the global sum of int_b = -12.0000007169935, sum_int_rho = 11.6714607365482 +PosCharge = 12.000000716993, NegCharge = -11.671460736548, scal_fac = 1.028149002756 +After scaling, int_rho = 12.0000007169935, PosCharge + NegCharge - NetCharge = 1.776e-15 +--Calculate Vref took 0.356 ms +--Calculate rho_guess took 1.909 ms + + integral of b = -12.0000007169935, + int{b} + Nelectron + NetCharge = -7.170e-07, + Esc = -12.4986868494476, + MPI_Allreduce took 0.013 ms + +Calculating b & b_ref took 4.799 ms +Finding atoms that has nonlocal influence on the local process domain ... +rank = 0, time for nonlocal influencing atoms: 0.018 ms + +Finding nonlocal influencing atoms in psi-domain took 0.025 ms +Calculate nonlocal projectors ... +rank = 0, Time for spherical harmonics: 0.021 ms + +Calculating nonlocal projectors in psi-domain took 0.068 ms +Finding atoms that has nonlocal influence on the local process domain ... +rank = 0, time for nonlocal influencing atoms: 0.008 ms + +Finding nonlocal influencing atoms in kptcomm_topo took 0.010 ms +Calculate nonlocal projectors ... +rank = 0, Time for spherical harmonics: 0.012 ms + +Calculating nonlocal projectors in kptcomm_topo took 0.031 ms +Initializing Kohn-Sham orbitals ... +Initializing electron density ... +Start SCF calculation ... +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000071699349, int_rho = 12.00000071699348, int_b + int_rho = -3.553e-15, checking this took 0.005 ms +2-norm of RHS = 37.8900634258085, which took 0.003 ms + +iter_count = 54, r_2norm = 2.124e-04, tol*||rhs|| = 3.789e-04 + +Anderson update took 0.353 ms, out of which F'*F took 0.174 ms; b-Ax took 1.294 ms, out of which Lap took 1.262 ms +Solving Poisson took 1.971 ms +rank = 0, XC calculation took 0.282 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.009 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.010 ms +rank = 0, Veff calculation and Bcast (non-blocking) took 0.026 ms +------------- +SCF iter 1 +------------- + +Time for setting up initial guess for Lanczos: 0.018 ms + +Start Lanczos algorithm ... +Wait for veff to be bcasted took 0.000 ms +rank = 0, One H*x took 0.035 ms + Lanczos iter 14, eigmin = -0.231586067, eigmax = 40.419721318, err_eigmin = 8.445e-04, err_eigmax = 4.725e-03, taking 0.803 ms. +rank = 0, Lanczos took 0.817 ms, eigmin = -0.231586066754, eigmax = 40.823918530893 + + Chebfilt 1, in Chebyshev filtering, lambda_cutoff = 0.501346, lowerbound = -0.331586, upperbound = 40.823919 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 2.966 ms +rank = 0, Distribute orbital to block cyclic format took 0.061 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.063 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.165 ms +rank = 0, finding HY took 0.163 ms +rank = 0, distributing HY into block cyclic form took 0.062 ms +rank = 0, finding Y'*HY took 0.027 ms +Rank 0, Project_Hamiltonian used 0.485 ms +Total time for projection: 0.486 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.030 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.110 ms +rank = 0, Solve_Generalized_EigenProblem used 0.160 ms + first calculated eigval = -0.233945520144691 + last calculated eigval = 0.427468221675117 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.23394552014469 +lambda[ 2] = 0.05481143073538 +lambda[ 3] = 0.07137431638625 +lambda[ 4] = 0.08366894595085 +lambda[ 5] = 0.12199846162279 +lambda[ 6] = 0.13385657580115 +lambda[ 7] = 0.14773909587777 +lambda[ 8] = 0.34547633340211 +lambda[ 9] = 0.38545856007543 +lambda[ 10] = 0.39791913716186 +lambda[ 11] = 0.41129689700366 +lambda[ 12] = 0.42746822167512 +==subpsace eigenproblem: bcast eigvals took 0.002 ms +Total time for solving subspace eigenvalue problem: 0.163 ms +rank = 0, subspace rotation using ScaLAPACK took 0.023 ms +rank = 0, Distributing orbital back into band + domain format took 0.074 ms +rank = 0, Subspace_Rotation used 0.169 ms + +Total time for subspace rotation: 0.171 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.003 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.140798091653 calculate fermi energy took 0.014 ms +rank = 0, --- Calculate rho: sum over local bands took 0.005 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.013 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.002 ms +rank = 0, Calculating density and magnetization took 4.870 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.006 ms +rank = 0, Transfering density and magnetization took 0.007 ms +Etot = -9.149100421656 +Eband = 0.463547148649 +E1 = 3.038593366114 +E2 = 0.130147539819 +E3 = -4.386655199549 +Exc = -4.409040569401 +Esc = -12.498686849448 +Entropy = -0.000021177300 +dE = 0.000e+00, dEband = 2.232e-02 +rank = 0, Calculating/Estimating energy took 0.058 ms, Etot = -9.149100422, dEtot = 2.627e-02, dEband = 2.232e-02 +Start applying Kerker preconditioner ... +2-norm of RHS = 1.5438875877388, which took 0.003 ms + +iter_count = 30, r_2norm = 2.877e-04, tol*||rhs|| = 4.019e-04 + +Anderson update took 0.202 ms, out of which F'*F took 0.096 ms; b-Ax took 0.630 ms, out of which Lap took 0.616 ms +WARNING: The density after mixing has negative components! +rank = 0, Mixing (+ precond) took 1.074 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000071699349, int_rho = 12.00000071699348, int_b + int_rho = -3.553e-15, checking this took 0.002 ms +2-norm of RHS = 38.0168343406122, which took 0.003 ms + +iter_count = 48, r_2norm = 3.465e-04, tol*||rhs|| = 3.802e-04 + +Anderson update took 0.319 ms, out of which F'*F took 0.211 ms; b-Ax took 1.131 ms, out of which Lap took 1.106 ms +Solving Poisson took 1.661 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.032 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.004 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.048 ms + +This SCF took 7.977 ms, scf error = 3.987e-01 +------------- +SCF iter 2 +------------- + + Chebfilt 2, in Chebyshev filtering, lambda_cutoff = 0.527468, lowerbound = -0.233946, upperbound = 40.823919 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 3.186 ms +rank = 0, Distribute orbital to block cyclic format took 0.050 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.026 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.091 ms +rank = 0, finding HY took 0.156 ms +rank = 0, distributing HY into block cyclic form took 0.075 ms +rank = 0, finding Y'*HY took 0.023 ms +Rank 0, Project_Hamiltonian used 0.412 ms +Total time for projection: 0.415 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.023 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.090 ms +rank = 0, Solve_Generalized_EigenProblem used 0.125 ms + first calculated eigval = -0.220656423865038 + last calculated eigval = 0.414284673679366 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22065642386504 +lambda[ 2] = 0.07929131855932 +lambda[ 3] = 0.08410456129570 +lambda[ 4] = 0.08700621867398 +lambda[ 5] = 0.13119096026293 +lambda[ 6] = 0.13613210790732 +lambda[ 7] = 0.14308108468772 +lambda[ 8] = 0.35750351451129 +lambda[ 9] = 0.38450789193139 +lambda[ 10] = 0.39564268205962 +lambda[ 11] = 0.41011582896248 +lambda[ 12] = 0.41428467367937 +==subpsace eigenproblem: bcast eigvals took 0.001 ms +Total time for solving subspace eigenvalue problem: 0.127 ms +rank = 0, subspace rotation using ScaLAPACK took 0.021 ms +rank = 0, Distributing orbital back into band + domain format took 0.031 ms +rank = 0, Subspace_Rotation used 0.063 ms + +Total time for subspace rotation: 0.064 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.139609349679 calculate fermi energy took 0.005 ms +rank = 0, --- Calculate rho: sum over local bands took 0.005 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.008 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.005 ms +rank = 0, Calculating density and magnetization took 3.849 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.006 ms +rank = 0, Transfering density and magnetization took 0.007 ms +Etot = -9.042857486969 +Eband = 0.594489587795 +E1 = 2.964438591130 +E2 = 0.089418015252 +E3 = -4.398394273649 +Exc = -4.411625983602 +Esc = -12.498686849448 +Entropy = -0.000449091242 +dE = 0.000e+00, dEband = 3.274e-02 +rank = 0, Calculating/Estimating energy took 0.020 ms, Etot = -9.042857487, dEtot = 2.656e-02, dEband = 3.274e-02 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.7181074093127, which took 0.003 ms + +iter_count = 36, r_2norm = 5.061e-05, tol*||rhs|| = 1.869e-04 + +Anderson update took 0.216 ms, out of which F'*F took 0.115 ms; b-Ax took 0.878 ms, out of which Lap took 0.862 ms +rank = 0, Mixing (+ precond) took 1.446 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000071699349, int_rho = 12.00000071699349, int_b + int_rho = 0.000e+00, checking this took 0.002 ms +2-norm of RHS = 38.0694044265429, which took 0.003 ms + +iter_count = 42, r_2norm = 1.485e-04, tol*||rhs|| = 3.807e-04 + +Anderson update took 0.261 ms, out of which F'*F took 0.243 ms; b-Ax took 1.144 ms, out of which Lap took 1.120 ms +Solving Poisson took 1.574 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.006 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.004 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.021 ms + +This SCF took 7.168 ms, scf error = 2.240e-01 +------------- +SCF iter 3 +------------- + + Chebfilt 3, in Chebyshev filtering, lambda_cutoff = 0.514285, lowerbound = -0.220656, upperbound = 40.823919 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 3.003 ms +rank = 0, Distribute orbital to block cyclic format took 0.046 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.026 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.081 ms +rank = 0, finding HY took 0.184 ms +rank = 0, distributing HY into block cyclic form took 0.057 ms +rank = 0, finding Y'*HY took 0.023 ms +Rank 0, Project_Hamiltonian used 0.367 ms +Total time for projection: 0.368 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.024 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.044 ms +rank = 0, Solve_Generalized_EigenProblem used 0.079 ms + first calculated eigval = -0.220769815320539 + last calculated eigval = 0.411533795838441 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22076981532054 +lambda[ 2] = 0.07849033446001 +lambda[ 3] = 0.08441744314476 +lambda[ 4] = 0.08660135459312 +lambda[ 5] = 0.13064295908529 +lambda[ 6] = 0.13256778136620 +lambda[ 7] = 0.14653216397452 +lambda[ 8] = 0.35384809122931 +lambda[ 9] = 0.37977615488598 +lambda[ 10] = 0.39337232880677 +lambda[ 11] = 0.40474610688955 +lambda[ 12] = 0.41153379583844 +==subpsace eigenproblem: bcast eigvals took 0.001 ms +Total time for solving subspace eigenvalue problem: 0.081 ms +rank = 0, subspace rotation using ScaLAPACK took 0.067 ms +rank = 0, Distributing orbital back into band + domain format took 0.034 ms +rank = 0, Subspace_Rotation used 0.110 ms + +Total time for subspace rotation: 0.111 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.139609124909 calculate fermi energy took 0.048 ms +rank = 0, --- Calculate rho: sum over local bands took 0.005 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.044 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.005 ms +rank = 0, Calculating density and magnetization took 3.782 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.014 ms +rank = 0, Transfering density and magnetization took 0.018 ms +Etot = -9.048402495661 +Eband = 0.583919615689 +E1 = 2.970586632309 +E2 = 0.090838393721 +E3 = -4.393210095230 +Exc = -4.406571595892 +Esc = -12.498686849448 +Entropy = -0.000021999828 +dE = 0.000e+00, dEband = 2.642e-03 +rank = 0, Calculating/Estimating energy took 0.032 ms, Etot = -9.048402496, dEtot = 1.386e-03, dEband = 2.642e-03 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.2755186834852, which took 0.003 ms + +iter_count = 36, r_2norm = 2.375e-05, tol*||rhs|| = 7.173e-05 + +Anderson update took 0.228 ms, out of which F'*F took 0.115 ms; b-Ax took 0.819 ms, out of which Lap took 0.802 ms +rank = 0, Mixing (+ precond) took 1.340 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000071699349, int_rho = 12.00000071699348, int_b + int_rho = -5.329e-15, checking this took 0.004 ms +2-norm of RHS = 38.0483022176111, which took 0.003 ms + +iter_count = 36, r_2norm = 3.499e-04, tol*||rhs|| = 3.805e-04 + +Anderson update took 0.272 ms, out of which F'*F took 0.114 ms; b-Ax took 0.936 ms, out of which Lap took 0.918 ms +Solving Poisson took 1.404 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.009 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.004 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.051 ms + +This SCF took 6.904 ms, scf error = 1.993e-01 +------------- +SCF iter 4 +------------- + + Chebfilt 4, in Chebyshev filtering, lambda_cutoff = 0.511534, lowerbound = -0.220770, upperbound = 40.823919 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 3.421 ms +rank = 0, Distribute orbital to block cyclic format took 0.046 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.026 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.080 ms +rank = 0, finding HY took 0.203 ms +rank = 0, distributing HY into block cyclic form took 0.042 ms +rank = 0, finding Y'*HY took 0.025 ms +Rank 0, Project_Hamiltonian used 0.394 ms +Total time for projection: 0.395 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.022 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.037 ms +rank = 0, Solve_Generalized_EigenProblem used 0.068 ms + first calculated eigval = -0.220704400754594 + last calculated eigval = 0.410575718836381 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22070440075459 +lambda[ 2] = 0.07942034425794 +lambda[ 3] = 0.08451929760300 +lambda[ 4] = 0.08691457406720 +lambda[ 5] = 0.13080869684888 +lambda[ 6] = 0.13676718273710 +lambda[ 7] = 0.14111143902693 +lambda[ 8] = 0.35461146134388 +lambda[ 9] = 0.37988835679757 +lambda[ 10] = 0.39250645000178 +lambda[ 11] = 0.40698340678493 +lambda[ 12] = 0.41057571883638 +==subpsace eigenproblem: bcast eigvals took 0.001 ms +Total time for solving subspace eigenvalue problem: 0.070 ms +rank = 0, subspace rotation using ScaLAPACK took 0.020 ms +rank = 0, Distributing orbital back into band + domain format took 0.035 ms +rank = 0, Subspace_Rotation used 0.123 ms + +Total time for subspace rotation: 0.124 ms +collect_all_lambda took: 0.000 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.138940400341 calculate fermi energy took 0.005 ms +rank = 0, --- Calculate rho: sum over local bands took 0.005 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.007 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.004 ms +rank = 0, Calculating density and magnetization took 4.065 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.005 ms +rank = 0, Transfering density and magnetization took 0.006 ms +Etot = -9.037086148352 +Eband = 0.596256210171 +E1 = 2.964956057769 +E2 = 0.085236973410 +E3 = -4.394188869192 +Exc = -4.407390530117 +Esc = -12.498686849448 +Entropy = -0.001172932510 +dE = 0.000e+00, dEband = 3.084e-03 +rank = 0, Calculating/Estimating energy took 0.020 ms, Etot = -9.037086148, dEtot = 2.829e-03, dEband = 3.084e-03 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.1456662951095, which took 0.003 ms + +iter_count = 36, r_2norm = 1.051e-05, tol*||rhs|| = 3.792e-05 + +Anderson update took 0.208 ms, out of which F'*F took 0.119 ms; b-Ax took 0.899 ms, out of which Lap took 0.882 ms +rank = 0, Mixing (+ precond) took 1.337 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000071699349, int_rho = 12.00000071699349, int_b + int_rho = -1.776e-15, checking this took 0.002 ms +2-norm of RHS = 38.0433324911297, which took 0.003 ms + +iter_count = 36, r_2norm = 9.337e-05, tol*||rhs|| = 3.804e-04 + +Anderson update took 0.289 ms, out of which F'*F took 0.114 ms; b-Ax took 0.833 ms, out of which Lap took 0.812 ms +Solving Poisson took 1.274 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.005 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.003 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.022 ms + +This SCF took 6.958 ms, scf error = 8.911e-02 +------------- +SCF iter 5 +------------- + + Chebfilt 5, in Chebyshev filtering, lambda_cutoff = 0.510576, lowerbound = -0.220704, upperbound = 40.823919 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 2.999 ms +rank = 0, Distribute orbital to block cyclic format took 0.043 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.031 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.083 ms +rank = 0, finding HY took 0.155 ms +rank = 0, distributing HY into block cyclic form took 0.036 ms +rank = 0, finding Y'*HY took 0.026 ms +Rank 0, Project_Hamiltonian used 0.330 ms +Total time for projection: 0.331 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.023 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.044 ms +rank = 0, Solve_Generalized_EigenProblem used 0.075 ms + first calculated eigval = -0.220546347446700 + last calculated eigval = 0.410730618492178 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22054634744670 +lambda[ 2] = 0.08015376346037 +lambda[ 3] = 0.08459446162974 +lambda[ 4] = 0.08726839905267 +lambda[ 5] = 0.13083678994107 +lambda[ 6] = 0.13778031946891 +lambda[ 7] = 0.13991258665117 +lambda[ 8] = 0.35576778638924 +lambda[ 9] = 0.37889494737385 +lambda[ 10] = 0.39132805824198 +lambda[ 11] = 0.40765494010617 +lambda[ 12] = 0.41073061849218 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.077 ms +rank = 0, subspace rotation using ScaLAPACK took 0.023 ms +rank = 0, Distributing orbital back into band + domain format took 0.033 ms +rank = 0, Subspace_Rotation used 0.064 ms + +Total time for subspace rotation: 0.065 ms +collect_all_lambda took: 0.000 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.138847012528 calculate fermi energy took 0.005 ms +rank = 0, --- Calculate rho: sum over local bands took 0.005 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.007 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.005 ms +rank = 0, Calculating density and magnetization took 3.548 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.005 ms +rank = 0, Transfering density and magnetization took 0.006 ms +Etot = -9.035967759139 +Eband = 0.601225750450 +E1 = 2.961137027857 +E2 = 0.084799613405 +E3 = -4.397205897858 +Exc = -4.409927644557 +Esc = -12.498686849448 +Entropy = -0.002122327893 +dE = 0.000e+00, dEband = 1.242e-03 +rank = 0, Calculating/Estimating energy took 0.019 ms, Etot = -9.035967759, dEtot = 2.796e-04, dEband = 1.242e-03 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0452027441142, which took 0.003 ms + +iter_count = 36, r_2norm = 4.967e-06, tol*||rhs|| = 1.177e-05 + +Anderson update took 0.227 ms, out of which F'*F took 0.123 ms; b-Ax took 0.892 ms, out of which Lap took 0.875 ms +rank = 0, Mixing (+ precond) took 1.399 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000071699349, int_rho = 12.00000071699349, int_b + int_rho = -1.776e-15, checking this took 0.002 ms +2-norm of RHS = 38.0366069797587, which took 0.003 ms + +iter_count = 36, r_2norm = 7.996e-05, tol*||rhs|| = 3.804e-04 + +Anderson update took 0.200 ms, out of which F'*F took 0.147 ms; b-Ax took 0.770 ms, out of which Lap took 0.751 ms +Solving Poisson took 1.140 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.008 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.003 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.049 ms + +This SCF took 6.423 ms, scf error = 1.499e-02 +------------- +SCF iter 6 +------------- + + Chebfilt 6, in Chebyshev filtering, lambda_cutoff = 0.510731, lowerbound = -0.220546, upperbound = 40.823919 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 2.963 ms +rank = 0, Distribute orbital to block cyclic format took 0.045 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.026 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.080 ms +rank = 0, finding HY took 0.175 ms +rank = 0, distributing HY into block cyclic form took 0.039 ms +rank = 0, finding Y'*HY took 0.027 ms +Rank 0, Project_Hamiltonian used 0.346 ms +Total time for projection: 0.347 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.021 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.041 ms +rank = 0, Solve_Generalized_EigenProblem used 0.070 ms + first calculated eigval = -0.220553890172669 + last calculated eigval = 0.410891445516984 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22055389017267 +lambda[ 2] = 0.08017242416647 +lambda[ 3] = 0.08456583766581 +lambda[ 4] = 0.08735030713009 +lambda[ 5] = 0.13070683082256 +lambda[ 6] = 0.13786373052235 +lambda[ 7] = 0.13996065184791 +lambda[ 8] = 0.35588695699431 +lambda[ 9] = 0.37794345769064 +lambda[ 10] = 0.39023811594172 +lambda[ 11] = 0.40745720900403 +lambda[ 12] = 0.41089144551698 +==subpsace eigenproblem: bcast eigvals took 0.001 ms +Total time for solving subspace eigenvalue problem: 0.072 ms +rank = 0, subspace rotation using ScaLAPACK took 0.020 ms +rank = 0, Distributing orbital back into band + domain format took 0.067 ms +rank = 0, Subspace_Rotation used 0.104 ms + +Total time for subspace rotation: 0.105 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.138912642483 calculate fermi energy took 0.005 ms +rank = 0, --- Calculate rho: sum over local bands took 0.005 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.008 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.002 ms +rank = 0, Calculating density and magnetization took 3.538 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.006 ms +rank = 0, Transfering density and magnetization took 0.007 ms +Etot = -9.035996610748 +Eband = 0.601258039609 +E1 = 2.959873380945 +E2 = 0.083635280984 +E3 = -4.397980978720 +Exc = -4.410650563300 +Esc = -12.498686849448 +Entropy = -0.002136316291 +dE = 0.000e+00, dEband = 8.072e-06 +rank = 0, Calculating/Estimating energy took 0.020 ms, Etot = -9.035996611, dEtot = 7.213e-06, dEband = 8.072e-06 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0165607842887, which took 0.003 ms + +iter_count = 36, r_2norm = 1.394e-06, tol*||rhs|| = 4.311e-06 + +Anderson update took 0.221 ms, out of which F'*F took 0.116 ms; b-Ax took 0.799 ms, out of which Lap took 0.782 ms +rank = 0, Mixing (+ precond) took 1.270 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000071699349, int_rho = 12.00000071699349, int_b + int_rho = 0.000e+00, checking this took 0.002 ms +2-norm of RHS = 38.0338930107127, which took 0.003 ms + +iter_count = 30, r_2norm = 1.583e-04, tol*||rhs|| = 3.803e-04 + +Anderson update took 0.173 ms, out of which F'*F took 0.113 ms; b-Ax took 0.753 ms, out of which Lap took 0.737 ms +Solving Poisson took 1.060 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.006 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.003 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.021 ms + +This SCF took 6.218 ms, scf error = 2.806e-02 +------------- +SCF iter 7 +------------- + + Chebfilt 7, in Chebyshev filtering, lambda_cutoff = 0.510891, lowerbound = -0.220554, upperbound = 40.823919 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 3.203 ms +rank = 0, Distribute orbital to block cyclic format took 0.042 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.026 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.080 ms +rank = 0, finding HY took 0.172 ms +rank = 0, distributing HY into block cyclic form took 0.076 ms +rank = 0, finding Y'*HY took 0.024 ms +Rank 0, Project_Hamiltonian used 0.382 ms +Total time for projection: 0.383 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.020 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.034 ms +rank = 0, Solve_Generalized_EigenProblem used 0.062 ms + first calculated eigval = -0.220515371977810 + last calculated eigval = 0.410548802704839 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22051537197781 +lambda[ 2] = 0.08027054114743 +lambda[ 3] = 0.08460206398071 +lambda[ 4] = 0.08741528241838 +lambda[ 5] = 0.13076175791855 +lambda[ 6] = 0.13801182460398 +lambda[ 7] = 0.13978384339001 +lambda[ 8] = 0.35601408063851 +lambda[ 9] = 0.37758539231095 +lambda[ 10] = 0.38921526054590 +lambda[ 11] = 0.40764366079511 +lambda[ 12] = 0.41054880270484 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.064 ms +rank = 0, subspace rotation using ScaLAPACK took 0.023 ms +rank = 0, Distributing orbital back into band + domain format took 0.050 ms +rank = 0, Subspace_Rotation used 0.087 ms + +Total time for subspace rotation: 0.088 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.138898281960 calculate fermi energy took 0.005 ms +rank = 0, --- Calculate rho: sum over local bands took 0.005 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.008 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.005 ms +rank = 0, Calculating density and magnetization took 3.829 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.005 ms +rank = 0, Transfering density and magnetization took 0.006 ms +Etot = -9.035936795185 +Eband = 0.602096227994 +E1 = 2.958947430982 +E2 = 0.083426897196 +E3 = -4.398562974053 +Exc = -4.411164337605 +Esc = -12.498686849448 +Entropy = -0.002265343965 +dE = 0.000e+00, dEband = 2.095e-04 +rank = 0, Calculating/Estimating energy took 0.056 ms, Etot = -9.035936795, dEtot = 1.495e-05, dEband = 2.095e-04 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0068035590160, which took 0.003 ms + +iter_count = 36, r_2norm = 6.446e-07, tol*||rhs|| = 1.771e-06 + +Anderson update took 0.224 ms, out of which F'*F took 0.111 ms; b-Ax took 0.868 ms, out of which Lap took 0.848 ms +rank = 0, Mixing (+ precond) took 1.334 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000071699349, int_rho = 12.00000071699349, int_b + int_rho = 0.000e+00, checking this took 0.003 ms +2-norm of RHS = 38.0331598401874, which took 0.003 ms + +iter_count = 24, r_2norm = 2.572e-04, tol*||rhs|| = 3.803e-04 + +Anderson update took 0.211 ms, out of which F'*F took 0.076 ms; b-Ax took 0.554 ms, out of which Lap took 0.541 ms +Solving Poisson took 0.986 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.006 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.003 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.020 ms + +This SCF took 6.586 ms, scf error = 1.321e-02 +------------- +SCF iter 8 +------------- + + Chebfilt 8, in Chebyshev filtering, lambda_cutoff = 0.510549, lowerbound = -0.220515, upperbound = 40.823919 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 3.210 ms +rank = 0, Distribute orbital to block cyclic format took 0.040 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.025 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.074 ms +rank = 0, finding HY took 0.155 ms +rank = 0, distributing HY into block cyclic form took 0.043 ms +rank = 0, finding Y'*HY took 0.058 ms +Rank 0, Project_Hamiltonian used 0.405 ms +Total time for projection: 0.406 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.024 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.043 ms +rank = 0, Solve_Generalized_EigenProblem used 0.077 ms + first calculated eigval = -0.220514789863312 + last calculated eigval = 0.410290119625994 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22051478986331 +lambda[ 2] = 0.08025367711563 +lambda[ 3] = 0.08461162152685 +lambda[ 4] = 0.08740589414627 +lambda[ 5] = 0.13078298960776 +lambda[ 6] = 0.13793529795891 +lambda[ 7] = 0.13984282144990 +lambda[ 8] = 0.35597183510676 +lambda[ 9] = 0.37720967285580 +lambda[ 10] = 0.38836441760827 +lambda[ 11] = 0.40747268726583 +lambda[ 12] = 0.41029011962599 +==subpsace eigenproblem: bcast eigvals took 0.001 ms +Total time for solving subspace eigenvalue problem: 0.079 ms +rank = 0, subspace rotation using ScaLAPACK took 0.020 ms +rank = 0, Distributing orbital back into band + domain format took 0.028 ms +rank = 0, Subspace_Rotation used 0.051 ms + +Total time for subspace rotation: 0.051 ms +collect_all_lambda took: 0.000 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.138889537057 calculate fermi energy took 0.004 ms +rank = 0, --- Calculate rho: sum over local bands took 0.005 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.007 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.002 ms +rank = 0, Calculating density and magnetization took 3.802 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.005 ms +rank = 0, Transfering density and magnetization took 0.012 ms +Etot = -9.035919439378 +Eband = 0.601975763283 +E1 = 2.958918097339 +E2 = 0.083288607781 +E3 = -4.398476235410 +Exc = -4.411100966676 +Esc = -12.498686849448 +Entropy = -0.002213111505 +dE = 0.000e+00, dEband = 3.012e-05 +rank = 0, Calculating/Estimating energy took 0.020 ms, Etot = -9.035919439, dEtot = 4.339e-06, dEband = 3.012e-05 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0018456867135, which took 0.003 ms + +iter_count = 36, r_2norm = 2.433e-07, tol*||rhs|| = 4.805e-07 + +Anderson update took 0.264 ms, out of which F'*F took 0.135 ms; b-Ax took 0.911 ms, out of which Lap took 0.893 ms +rank = 0, Mixing (+ precond) took 1.525 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000071699349, int_rho = 12.00000071699348, int_b + int_rho = -3.553e-15, checking this took 0.002 ms +2-norm of RHS = 38.0324723695381, which took 0.003 ms + +iter_count = 18, r_2norm = 2.866e-04, tol*||rhs|| = 3.803e-04 + +Anderson update took 0.102 ms, out of which F'*F took 0.057 ms; b-Ax took 0.417 ms, out of which Lap took 0.407 ms +Solving Poisson took 0.611 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.006 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.004 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.019 ms + +This SCF took 6.242 ms, scf error = 2.854e-03 +------------- +SCF iter 9 +------------- + + Chebfilt 9, in Chebyshev filtering, lambda_cutoff = 0.510290, lowerbound = -0.220515, upperbound = 40.823919 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 2.941 ms +rank = 0, Distribute orbital to block cyclic format took 0.056 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.028 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.097 ms +rank = 0, finding HY took 0.155 ms +rank = 0, distributing HY into block cyclic form took 0.038 ms +rank = 0, finding Y'*HY took 0.023 ms +Rank 0, Project_Hamiltonian used 0.330 ms +Total time for projection: 0.331 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.079 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.048 ms +rank = 0, Solve_Generalized_EigenProblem used 0.139 ms + first calculated eigval = -0.220508661537575 + last calculated eigval = 0.410111783617558 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22050866153758 +lambda[ 2] = 0.08026210855851 +lambda[ 3] = 0.08461864804453 +lambda[ 4] = 0.08740970778665 +lambda[ 5] = 0.13078220739785 +lambda[ 6] = 0.13794916791223 +lambda[ 7] = 0.13984056346609 +lambda[ 8] = 0.35597686535975 +lambda[ 9] = 0.37701168477334 +lambda[ 10] = 0.38769022944715 +lambda[ 11] = 0.40741250185497 +lambda[ 12] = 0.41011178361756 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.141 ms +rank = 0, subspace rotation using ScaLAPACK took 0.024 ms +rank = 0, Distributing orbital back into band + domain format took 0.038 ms +rank = 0, Subspace_Rotation used 0.075 ms + +Total time for subspace rotation: 0.076 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.138895337897 calculate fermi energy took 0.064 ms +rank = 0, --- Calculate rho: sum over local bands took 0.005 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.010 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.003 ms +rank = 0, Calculating density and magnetization took 3.645 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.006 ms +rank = 0, Transfering density and magnetization took 0.007 ms +Etot = -9.035923087338 +Eband = 0.602050382866 +E1 = 2.958787976251 +E2 = 0.083228835585 +E3 = -4.398530280714 +Exc = -4.411156611932 +Esc = -12.498686849448 +Entropy = -0.002219430203 +dE = 0.000e+00, dEband = 1.865e-05 +rank = 0, Calculating/Estimating energy took 0.027 ms, Etot = -9.035923087, dEtot = 9.120e-07, dEband = 1.865e-05 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0003503646114, which took 0.003 ms + +iter_count = 36, r_2norm = 5.668e-08, tol*||rhs|| = 9.121e-08 + +Anderson update took 0.203 ms, out of which F'*F took 0.116 ms; b-Ax took 0.798 ms, out of which Lap took 0.782 ms +rank = 0, Mixing (+ precond) took 1.249 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000071699349, int_rho = 12.00000071699349, int_b + int_rho = -1.776e-15, checking this took 0.002 ms +2-norm of RHS = 38.0320953010600, which took 0.003 ms + +iter_count = 12, r_2norm = 1.834e-04, tol*||rhs|| = 3.803e-04 + +Anderson update took 0.102 ms, out of which F'*F took 0.037 ms; b-Ax took 0.233 ms, out of which Lap took 0.227 ms +Solving Poisson took 0.447 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.005 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.003 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.021 ms + +This SCF took 5.645 ms, scf error = 6.342e-04 +The last 12 occupations of kpoints #1 are (Nelectron = 12): +lambda[ 1] = -0.22050866153758, occ[ 1] = 2.00000000000000 +lambda[ 2] = 0.08026210855851, occ[ 2] = 2.00000000000000 +lambda[ 3] = 0.08461864804453, occ[ 3] = 2.00000000000000 +lambda[ 4] = 0.08740970778665, occ[ 4] = 2.00000000000000 +lambda[ 5] = 0.13078220739785, occ[ 5] = 1.99960899685542 +lambda[ 6] = 0.13794916791223, occ[ 6] = 1.46051240904348 +lambda[ 7] = 0.13984056346609, occ[ 7] = 0.53987931109462 +lambda[ 8] = 0.35597686535975, occ[ 8] = 0.00000000000000 +lambda[ 9] = 0.37701168477334, occ[ 9] = 0.00000000000000 +lambda[ 10] = 0.38769022944715, occ[ 10] = 0.00000000000000 +lambda[ 11] = 0.40741250185497, occ[ 11] = 0.00000000000000 +lambda[ 12] = 0.41011178361756, occ[ 12] = 0.00000000000000 + +k = [0.000, 0.000, 0.000] +Occupation of state 11 (90%) = 0.000000000000000. +Occupation of state 12 (100%) = 0.000000000000000. +Start calculating local components of forces ... +time for sorting and interpolate pseudopotential: 0.279 ms, time for Allreduce/Reduce: 0.002 ms +Time for calculating local force components: 3.590 ms +Start Calculating nonlocal forces +force_nloc = + 0.00896474553131 -0.01769046180997 0.01164002913261 + 0.02560981649314 0.03419778451941 -0.01167991619077 + -0.03030813770295 0.02807199421477 -0.01600551117703 + -0.00254381019731 -0.04581727119846 0.01617352598343 +force_loc = + -0.00210854233366 0.01842910115779 0.00013612114688 + -0.01389980886677 -0.02449400081464 0.00703207789932 + 0.01132871158829 -0.02325398564007 0.00001807845020 + 0.00334828139315 0.03026695433515 -0.00735841216759 +Time for calculating nonlocal force components: 0.254 ms +forces_xc: + -0.00128117082194 0.00203619484257 -0.00163294513869 + -0.00309183835432 -0.00425223859074 0.00139122614867 + 0.00359577431396 -0.00337038149943 0.00221371129701 + 0.00059246797840 0.00582239275191 -0.00190717282681 +Time for calculating XC forces components: 10.525 ms + Cartesian force = + 0.00552341012038 0.00278831362331 0.01013800200150 + 0.00856654701673 0.00546502454696 -0.00326181528209 + -0.01543527405603 0.00146110650820 -0.01377892456912 + 0.00134531691892 -0.00971444467847 0.00690273784972 +Start calculating exchange-correlation components of stress ... +Start calculating NLCC exchange-correlation components of stress ... +time for sorting and interpolate pseudopotential: 0.644 ms, time for Allreduce/Reduce: 0.002 ms +NLCC XC contribution to stress (GPa): + 82.920012986152514 0.082643785010667 0.028384659020628 + 0.082643785010667 81.720222671682762 -0.147789964447985 + 0.028384659020628 -0.147789964447985 82.462451223317075 + +XC contribution to stress (GPa): + 82.375760046190862 0.071416527610946 0.026881428635982 + 0.071416527610946 81.319672692305630 -0.138105821657503 + 0.026881428635982 -0.138105821657503 81.949034414712003 +Time for calculating exchange-correlation stress components: 10.655 ms +Start calculating local components of stress ... +time for sorting and interpolate pseudopotential: 0.638 ms, time for Allreduce/Reduce: 0.792 ms + +Electrostatics contribution to stress (GPa): + 181.439303069880879 -0.170932461174866 -0.326081063961523 + -0.170932461174866 160.300296626717000 0.930683323677021 + -0.326081063961523 0.930683323677021 167.568063411246413 +Time for calculating local stress components: 14.289 ms +Start calculating stress contributions from kinetic and nonlocal psp. + +Non-local contribution to stress (GPa): + -102.649115493244523 -0.475805738452465 -0.191688274202105 + -0.475805738452465 -93.917054635064858 0.850297869669282 + -0.191688274202105 0.850297869669282 -97.279531442489713 + +Kinetic contribution to stress (GPa): + -143.410028946254585 0.107702829739356 -0.148652419996230 + 0.107702829739356 -192.567191723942329 0.163602628743446 + -0.148652419996230 0.163602628743446 -177.633278972966110 +Time for calculating nonlocal+kinetic stress components: 0.590 ms + +Electronic contribution to stress (GPa): + 17.755918676572616 -0.467618842277029 -0.639540329523876 + -0.467618842277029 -44.864277039984572 1.806478000432246 + -0.639540329523876 1.806478000432246 -25.395712589497411 +@Driver mode: single point #6, Total energy: -9.035923 +@Driver mode: total energy in eV unit: -245.879993 +@Driver mode: get raw header STATUS +@Driver mode: Sending message to socket: HAVEDATA ### +@Driver mode: get raw header GETFORCE +SPARC's electronic stress information is (Ha/Bohr^3): 0.000604 -0.000016 -0.000022 -0.001525 0.000061 -0.000863 +Virial matrix is (Ha): -0.262514 0.006914 0.009455 + 0.006914 0.663300 -0.026708 + 0.009455 -0.026708 0.375465 +@Driver mode: Sending message to socket: FORCEREADY ### +@Driver mode: get raw header STATUS ?Е +@Driver mode: Sending message to socket: READY ### +@Driver mode: get raw header POSDATA +Starting socket communication +Received from socket the following position data: +natoms: 4 +cell: 7.500323 0.000000 0.000000 + 0.000000 7.500323 0.000000 + 0.000000 0.000000 7.500323 +inverse cell 0.133328 0.000000 0.000000 + 0.000000 0.133328 0.000000 + 0.000000 0.000000 0.133328 + + +CELL_TYP: 0 + +[k1_red,k2_red,k3_red] = 0.0000 0.0000 0.0000 +After symmetry reduction, Nkpts_sym = 1 +k1[ 0]: 0.0000, k2[ 0]: 0.0000, k3[ 0]: 0.0000, kptwt[ 0]: 1.000 +Rbmax_x = 15.000215, Rbmax_y = 15.000215, Rbmax_z = 15.000215 +rlen_ex = 74088, nxp = 42, nyp = 42, nzp = 42 +time spent on qsort: 0.075 ms. +time spent on vectorized spline interp: 0.232 ms. +Z = 3,rb_x = 8.480108,rb_y = 8.480108,rb_z = 8.480108,error = 2.127E-09,Bint = -3.0000000021266 +Z = 3,rb_x = 5.220054,rb_y = 5.220054,rb_z = 5.220054,error = 4.332E-06,Bint = -3.0000043318380 +Z = 3,rb_x = 6.850081,rb_y = 6.850081,rb_z = 6.850081,error = 5.323E-07,Bint = -2.9999994677130 +Z = 3,rb_x = 6.035067,rb_y = 6.035067,rb_z = 6.035067,error = 3.473E-06,Bint = -3.0000034729031 +Z = 3,rb_x = 6.442574,rb_y = 6.442574,rb_z = 6.442574,error = 3.473E-06,Bint = -3.0000034729031 +dx = 0.500022, dy = 0.500022, dz = 0.500022, Ncube_x = 14, Ncube_y = 14, Ncube_z = 14 +ityp = 0, converged in 5 iters, err_cur = 5.32E-07, TOL = 1.00E-06, rb = {6.850081, 6.850081, 6.850081}, after proj to grid rb = {7.000301, 7.000301, 7.000301} +time for finding rb using bisection: 0.230 ms. +SocketSCFCOUNT is 8 +Start ground-state calculation. + +Computing nearest neighbor distance (5.141 Bohr) takes 0.000 ms + +WARNING: REFERENCE_CUFOFF (0.500000 Bohr) < MESH_SPACING (dx 0.500022 Bohr, dy 0.500022 Bohr, dz 0.500022 Bohr) in SCF#8 +Calculating electron density ... +Finding atoms that influence the local process domain ... + +Finding influencing atoms took 0.004 ms +Calculating pseudocharge density ... +the global sum of int_b = -12.0000008390543, sum_int_rho = 11.6711949996788 +PosCharge = 12.000000839054, NegCharge = -11.671194999679, scal_fac = 1.028172422737 +After scaling, int_rho = 12.0000008390543, PosCharge + NegCharge - NetCharge = 0.000e+00 +--Calculate Vref took 0.357 ms +--Calculate rho_guess took 2.102 ms + + integral of b = -12.0000008390543, + int{b} + Nelectron + NetCharge = -8.391e-07, + Esc = -12.4987411837028, + MPI_Allreduce took 0.011 ms + +Calculating b & b_ref took 4.915 ms +Finding atoms that has nonlocal influence on the local process domain ... +rank = 0, time for nonlocal influencing atoms: 0.018 ms + +Finding nonlocal influencing atoms in psi-domain took 0.028 ms +Calculate nonlocal projectors ... +rank = 0, Time for spherical harmonics: 0.022 ms + +Calculating nonlocal projectors in psi-domain took 0.070 ms +Finding atoms that has nonlocal influence on the local process domain ... +rank = 0, time for nonlocal influencing atoms: 0.009 ms + +Finding nonlocal influencing atoms in kptcomm_topo took 0.010 ms +Calculate nonlocal projectors ... +rank = 0, Time for spherical harmonics: 0.011 ms + +Calculating nonlocal projectors in kptcomm_topo took 0.031 ms +Initializing Kohn-Sham orbitals ... +Initializing electron density ... +Start SCF calculation ... +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000083905433, int_rho = 12.00000083905433, int_b + int_rho = 3.553e-15, checking this took 0.004 ms +2-norm of RHS = 38.6612060372623, which took 0.003 ms + +iter_count = 54, r_2norm = 2.661e-04, tol*||rhs|| = 3.866e-04 + +Anderson update took 0.355 ms, out of which F'*F took 0.178 ms; b-Ax took 1.211 ms, out of which Lap took 1.184 ms +Solving Poisson took 1.801 ms +rank = 0, XC calculation took 0.223 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.009 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.009 ms +rank = 0, Veff calculation and Bcast (non-blocking) took 0.036 ms +------------- +SCF iter 1 +------------- + +Time for setting up initial guess for Lanczos: 0.018 ms + +Start Lanczos algorithm ... +Wait for veff to be bcasted took 0.000 ms +rank = 0, One H*x took 0.033 ms + Lanczos iter 13, eigmin = -0.222062369, eigmax = 41.246422261, err_eigmin = 5.453e-04, err_eigmax = 9.578e-03, taking 0.585 ms. +rank = 0, Lanczos took 0.597 ms, eigmin = -0.222062369430, eigmax = 41.658886483528 + + Chebfilt 1, in Chebyshev filtering, lambda_cutoff = 0.510112, lowerbound = -0.322062, upperbound = 41.658886 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 3.087 ms +rank = 0, Distribute orbital to block cyclic format took 0.073 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.032 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.135 ms +rank = 0, finding HY took 0.161 ms +rank = 0, distributing HY into block cyclic form took 0.063 ms +rank = 0, finding Y'*HY took 0.049 ms +Rank 0, Project_Hamiltonian used 0.442 ms +Total time for projection: 0.443 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.029 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.056 ms +rank = 0, Solve_Generalized_EigenProblem used 0.087 ms + first calculated eigval = -0.223970334462114 + last calculated eigval = 0.431248298259070 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22397033446211 +lambda[ 2] = 0.08283879637175 +lambda[ 3] = 0.08666938475183 +lambda[ 4] = 0.09702432579112 +lambda[ 5] = 0.14000311505792 +lambda[ 6] = 0.14357982924901 +lambda[ 7] = 0.14738776023192 +lambda[ 8] = 0.40031841670090 +lambda[ 9] = 0.40510582715299 +lambda[ 10] = 0.41417247986064 +lambda[ 11] = 0.42902002083520 +lambda[ 12] = 0.43124829825907 +==subpsace eigenproblem: bcast eigvals took 0.001 ms +Total time for solving subspace eigenvalue problem: 0.090 ms +rank = 0, subspace rotation using ScaLAPACK took 0.024 ms +rank = 0, Distributing orbital back into band + domain format took 0.035 ms +rank = 0, Subspace_Rotation used 0.161 ms + +Total time for subspace rotation: 0.162 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.145497721968 calculate fermi energy took 0.006 ms +rank = 0, --- Calculate rho: sum over local bands took 0.005 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.008 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.002 ms +rank = 0, Calculating density and magnetization took 4.572 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.007 ms +rank = 0, Transfering density and magnetization took 0.008 ms +Etot = -9.106522302518 +Eband = 0.653228628157 +E1 = 2.907298223406 +E2 = 0.159243719708 +E3 = -4.442835125910 +Exc = -4.450474719636 +Esc = -12.498741183703 +Entropy = -0.001424656944 +dE = 0.000e+00, dEband = 1.279e-02 +rank = 0, Calculating/Estimating energy took 0.021 ms, Etot = -9.106522303, dEtot = 1.765e-02, dEband = 1.279e-02 +Start applying Kerker preconditioner ... +2-norm of RHS = 1.2666768300065, which took 0.003 ms + +iter_count = 30, r_2norm = 2.156e-04, tol*||rhs|| = 3.298e-04 + +Anderson update took 0.188 ms, out of which F'*F took 0.113 ms; b-Ax took 0.842 ms, out of which Lap took 0.826 ms +rank = 0, Mixing (+ precond) took 1.317 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000083905433, int_rho = 12.00000083905433, int_b + int_rho = 0.000e+00, checking this took 0.002 ms +2-norm of RHS = 38.7552598791720, which took 0.003 ms + +iter_count = 48, r_2norm = 3.047e-04, tol*||rhs|| = 3.876e-04 + +Anderson update took 0.304 ms, out of which F'*F took 0.153 ms; b-Ax took 1.000 ms, out of which Lap took 0.976 ms +Solving Poisson took 1.492 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.006 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.004 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.022 ms + +This SCF took 7.657 ms, scf error = 3.393e-01 +------------- +SCF iter 2 +------------- + + Chebfilt 2, in Chebyshev filtering, lambda_cutoff = 0.531248, lowerbound = -0.223970, upperbound = 41.658886 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 3.330 ms +rank = 0, Distribute orbital to block cyclic format took 0.052 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.027 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.092 ms +rank = 0, finding HY took 0.155 ms +rank = 0, distributing HY into block cyclic form took 0.040 ms +rank = 0, finding Y'*HY took 0.023 ms +Rank 0, Project_Hamiltonian used 0.329 ms +Total time for projection: 0.330 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.024 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.097 ms +rank = 0, Solve_Generalized_EigenProblem used 0.135 ms + first calculated eigval = -0.218970136661958 + last calculated eigval = 0.426451604292531 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.21897013666196 +lambda[ 2] = 0.09014042045981 +lambda[ 3] = 0.09164903329242 +lambda[ 4] = 0.09382478136958 +lambda[ 5] = 0.13782935437757 +lambda[ 6] = 0.14808288497197 +lambda[ 7] = 0.15058988038835 +lambda[ 8] = 0.39287319156526 +lambda[ 9] = 0.39513664153221 +lambda[ 10] = 0.40111837419841 +lambda[ 11] = 0.42350465262196 +lambda[ 12] = 0.42645160429253 +==subpsace eigenproblem: bcast eigvals took 0.001 ms +Total time for solving subspace eigenvalue problem: 0.138 ms +rank = 0, subspace rotation using ScaLAPACK took 0.022 ms +rank = 0, Distributing orbital back into band + domain format took 0.031 ms +rank = 0, Subspace_Rotation used 0.065 ms + +Total time for subspace rotation: 0.066 ms +collect_all_lambda took: 0.000 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.149336399554 calculate fermi energy took 0.005 ms +rank = 0, --- Calculate rho: sum over local bands took 0.005 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.007 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.005 ms +rank = 0, Calculating density and magnetization took 3.923 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.005 ms +rank = 0, Transfering density and magnetization took 0.035 ms +Etot = -9.045411712090 +Eband = 0.686170459825 +E1 = 2.910235063113 +E2 = 0.134402526574 +E3 = -4.422496530298 +Exc = -4.429212189474 +Esc = -12.498741183703 +Entropy = -0.001957865576 +dE = 0.000e+00, dEband = 8.235e-03 +rank = 0, Calculating/Estimating energy took 0.030 ms, Etot = -9.045411712, dEtot = 1.528e-02, dEband = 8.235e-03 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.6131102267862, which took 0.003 ms + +iter_count = 36, r_2norm = 3.390e-05, tol*||rhs|| = 1.596e-04 + +Anderson update took 0.218 ms, out of which F'*F took 0.177 ms; b-Ax took 0.759 ms, out of which Lap took 0.740 ms +rank = 0, Mixing (+ precond) took 1.357 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000083905433, int_rho = 12.00000083905433, int_b + int_rho = 0.000e+00, checking this took 0.002 ms +2-norm of RHS = 38.7525442011546, which took 0.003 ms + +iter_count = 42, r_2norm = 1.301e-04, tol*||rhs|| = 3.875e-04 + +Anderson update took 0.250 ms, out of which F'*F took 0.168 ms; b-Ax took 1.099 ms, out of which Lap took 1.077 ms +Solving Poisson took 1.587 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.006 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.004 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.019 ms + +This SCF took 7.181 ms, scf error = 1.976e-01 +------------- +SCF iter 3 +------------- + + Chebfilt 3, in Chebyshev filtering, lambda_cutoff = 0.526452, lowerbound = -0.218970, upperbound = 41.658886 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 2.995 ms +rank = 0, Distribute orbital to block cyclic format took 0.046 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.026 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.086 ms +rank = 0, finding HY took 0.155 ms +rank = 0, distributing HY into block cyclic form took 0.037 ms +rank = 0, finding Y'*HY took 0.023 ms +Rank 0, Project_Hamiltonian used 0.309 ms +Total time for projection: 0.310 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.023 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.044 ms +rank = 0, Solve_Generalized_EigenProblem used 0.069 ms + first calculated eigval = -0.219190447152575 + last calculated eigval = 0.424163882972038 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.21919044715258 +lambda[ 2] = 0.09070856882646 +lambda[ 3] = 0.09143528493152 +lambda[ 4] = 0.09338868071657 +lambda[ 5] = 0.14126732999086 +lambda[ 6] = 0.14512489152822 +lambda[ 7] = 0.14849697888968 +lambda[ 8] = 0.39358916723999 +lambda[ 9] = 0.39394019287720 +lambda[ 10] = 0.39936889626973 +lambda[ 11] = 0.42119126312665 +lambda[ 12] = 0.42416388297204 +==subpsace eigenproblem: bcast eigvals took 0.001 ms +Total time for solving subspace eigenvalue problem: 0.071 ms +rank = 0, subspace rotation using ScaLAPACK took 0.020 ms +rank = 0, Distributing orbital back into band + domain format took 0.029 ms +rank = 0, Subspace_Rotation used 0.059 ms + +Total time for subspace rotation: 0.060 ms +collect_all_lambda took: 0.000 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.146821978212 calculate fermi energy took 0.005 ms +rank = 0, --- Calculate rho: sum over local bands took 0.005 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.007 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.005 ms +rank = 0, Calculating density and magnetization took 3.537 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.106 ms +rank = 0, Transfering density and magnetization took 0.130 ms +Etot = -9.039342302569 +Eband = 0.686478349481 +E1 = 2.911842468223 +E2 = 0.130164259663 +E3 = -4.417363245673 +Exc = -4.424510672331 +Esc = -12.498741183703 +Entropy = -0.001610250250 +dE = 0.000e+00, dEband = 7.697e-05 +rank = 0, Calculating/Estimating energy took 0.022 ms, Etot = -9.039342303, dEtot = 1.517e-03, dEband = 7.697e-05 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.4013871353943, which took 0.003 ms + +iter_count = 36, r_2norm = 2.074e-05, tol*||rhs|| = 1.045e-04 + +Anderson update took 0.208 ms, out of which F'*F took 0.128 ms; b-Ax took 0.811 ms, out of which Lap took 0.776 ms +rank = 0, Mixing (+ precond) took 1.288 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000083905433, int_rho = 12.00000083905433, int_b + int_rho = 0.000e+00, checking this took 0.002 ms +2-norm of RHS = 38.7539264210605, which took 0.003 ms + +iter_count = 36, r_2norm = 2.006e-04, tol*||rhs|| = 3.875e-04 + +Anderson update took 0.215 ms, out of which F'*F took 0.131 ms; b-Ax took 0.740 ms, out of which Lap took 0.723 ms +Solving Poisson took 1.105 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.006 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.003 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.020 ms + +This SCF took 6.355 ms, scf error = 1.742e-01 +------------- +SCF iter 4 +------------- + + Chebfilt 4, in Chebyshev filtering, lambda_cutoff = 0.524164, lowerbound = -0.219190, upperbound = 41.658886 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 3.134 ms +rank = 0, Distribute orbital to block cyclic format took 0.050 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.026 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.091 ms +rank = 0, finding HY took 0.155 ms +rank = 0, distributing HY into block cyclic form took 0.060 ms +rank = 0, finding Y'*HY took 0.024 ms +Rank 0, Project_Hamiltonian used 0.348 ms +Total time for projection: 0.349 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.022 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.040 ms +rank = 0, Solve_Generalized_EigenProblem used 0.075 ms + first calculated eigval = -0.219231354247563 + last calculated eigval = 0.421981693481694 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.21923135424756 +lambda[ 2] = 0.09102248418034 +lambda[ 3] = 0.09136785045765 +lambda[ 4] = 0.09323025194420 +lambda[ 5] = 0.14240724869684 +lambda[ 6] = 0.14552110884594 +lambda[ 7] = 0.14657293984460 +lambda[ 8] = 0.39346172931909 +lambda[ 9] = 0.39394810837989 +lambda[ 10] = 0.39821279731609 +lambda[ 11] = 0.42048789790987 +lambda[ 12] = 0.42198169348169 +==subpsace eigenproblem: bcast eigvals took 0.001 ms +Total time for solving subspace eigenvalue problem: 0.077 ms +rank = 0, subspace rotation using ScaLAPACK took 0.020 ms +rank = 0, Distributing orbital back into band + domain format took 0.029 ms +rank = 0, Subspace_Rotation used 0.051 ms + +Total time for subspace rotation: 0.052 ms +collect_all_lambda took: 0.000 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.146088698369 calculate fermi energy took 0.074 ms +rank = 0, --- Calculate rho: sum over local bands took 0.005 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.010 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.005 ms +rank = 0, Calculating density and magnetization took 3.745 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.005 ms +rank = 0, Transfering density and magnetization took 0.006 ms +Etot = -9.036439300731 +Eband = 0.689551348056 +E1 = 2.911944049521 +E2 = 0.129360978962 +E3 = -4.416423953672 +Exc = -4.423574573293 +Esc = -12.498741183703 +Entropy = -0.002681916021 +dE = 0.000e+00, dEband = 7.682e-04 +rank = 0, Calculating/Estimating energy took 0.027 ms, Etot = -9.036439301, dEtot = 7.258e-04, dEband = 7.682e-04 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.2517861466689, which took 0.003 ms + +iter_count = 36, r_2norm = 1.088e-05, tol*||rhs|| = 6.555e-05 + +Anderson update took 0.201 ms, out of which F'*F took 0.129 ms; b-Ax took 0.803 ms, out of which Lap took 0.785 ms +rank = 0, Mixing (+ precond) took 1.267 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000083905433, int_rho = 12.00000083905433, int_b + int_rho = 3.553e-15, checking this took 0.002 ms +2-norm of RHS = 38.7534269820771, which took 0.003 ms + +iter_count = 36, r_2norm = 1.241e-04, tol*||rhs|| = 3.875e-04 + +Anderson update took 0.260 ms, out of which F'*F took 0.114 ms; b-Ax took 0.830 ms, out of which Lap took 0.777 ms +Solving Poisson took 1.253 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.009 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.003 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.142 ms + +This SCF took 6.671 ms, scf error = 1.258e-01 +------------- +SCF iter 5 +------------- + + Chebfilt 5, in Chebyshev filtering, lambda_cutoff = 0.521982, lowerbound = -0.219231, upperbound = 41.658886 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 3.383 ms +rank = 0, Distribute orbital to block cyclic format took 0.050 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.027 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.085 ms +rank = 0, finding HY took 0.198 ms +rank = 0, distributing HY into block cyclic form took 0.042 ms +rank = 0, finding Y'*HY took 0.027 ms +Rank 0, Project_Hamiltonian used 0.409 ms +Total time for projection: 0.410 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.021 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.042 ms +rank = 0, Solve_Generalized_EigenProblem used 0.065 ms + first calculated eigval = -0.219331263551788 + last calculated eigval = 0.423257567222804 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.21933126355179 +lambda[ 2] = 0.09095646558367 +lambda[ 3] = 0.09119309538259 +lambda[ 4] = 0.09322180462762 +lambda[ 5] = 0.14323410898790 +lambda[ 6] = 0.14534037405274 +lambda[ 7] = 0.14565233838374 +lambda[ 8] = 0.39321254697421 +lambda[ 9] = 0.39354168576131 +lambda[ 10] = 0.39754306698675 +lambda[ 11] = 0.42159029772189 +lambda[ 12] = 0.42325756722280 +==subpsace eigenproblem: bcast eigvals took 0.001 ms +Total time for solving subspace eigenvalue problem: 0.067 ms +rank = 0, subspace rotation using ScaLAPACK took 0.072 ms +rank = 0, Distributing orbital back into band + domain format took 0.039 ms +rank = 0, Subspace_Rotation used 0.121 ms + +Total time for subspace rotation: 0.122 ms +collect_all_lambda took: 0.000 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.145637746797 calculate fermi energy took 0.005 ms +rank = 0, --- Calculate rho: sum over local bands took 0.005 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.007 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.005 ms +rank = 0, Calculating density and magnetization took 4.030 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.004 ms +rank = 0, Transfering density and magnetization took 0.005 ms +Etot = -9.034912927624 +Eband = 0.689849659759 +E1 = 2.912749662142 +E2 = 0.128399191922 +E3 = -4.415336228269 +Exc = -4.422596758948 +Esc = -12.498741183703 +Entropy = -0.003111343221 +dE = 0.000e+00, dEband = 7.458e-05 +rank = 0, Calculating/Estimating energy took 0.019 ms, Etot = -9.034912928, dEtot = 3.816e-04, dEband = 7.458e-05 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.1344062741769, which took 0.003 ms + +iter_count = 30, r_2norm = 3.284e-05, tol*||rhs|| = 3.499e-05 + +Anderson update took 0.357 ms, out of which F'*F took 0.097 ms; b-Ax took 0.636 ms, out of which Lap took 0.620 ms +rank = 0, Mixing (+ precond) took 1.271 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000083905433, int_rho = 12.00000083905433, int_b + int_rho = 0.000e+00, checking this took 0.003 ms +2-norm of RHS = 38.7578552256935, which took 0.003 ms + +iter_count = 36, r_2norm = 9.608e-05, tol*||rhs|| = 3.876e-04 + +Anderson update took 0.292 ms, out of which F'*F took 0.116 ms; b-Ax took 0.809 ms, out of which Lap took 0.792 ms +Solving Poisson took 1.275 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.008 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.004 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.049 ms + +This SCF took 6.914 ms, scf error = 7.755e-02 +------------- +SCF iter 6 +------------- + + Chebfilt 6, in Chebyshev filtering, lambda_cutoff = 0.523258, lowerbound = -0.219331, upperbound = 41.658886 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 2.941 ms +rank = 0, Distribute orbital to block cyclic format took 0.045 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.026 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.085 ms +rank = 0, finding HY took 0.155 ms +rank = 0, distributing HY into block cyclic form took 0.039 ms +rank = 0, finding Y'*HY took 0.023 ms +Rank 0, Project_Hamiltonian used 0.319 ms +Total time for projection: 0.320 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.020 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.035 ms +rank = 0, Solve_Generalized_EigenProblem used 0.057 ms + first calculated eigval = -0.219322517317507 + last calculated eigval = 0.422274386597015 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.21932251731751 +lambda[ 2] = 0.09094145102185 +lambda[ 3] = 0.09116964137868 +lambda[ 4] = 0.09328812606010 +lambda[ 5] = 0.14411668774948 +lambda[ 6] = 0.14452499138619 +lambda[ 7] = 0.14558530115975 +lambda[ 8] = 0.39324131165134 +lambda[ 9] = 0.39336349057407 +lambda[ 10] = 0.39701900000088 +lambda[ 11] = 0.42094336588438 +lambda[ 12] = 0.42227438659701 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.058 ms +rank = 0, subspace rotation using ScaLAPACK took 0.020 ms +rank = 0, Distributing orbital back into band + domain format took 0.028 ms +rank = 0, Subspace_Rotation used 0.056 ms + +Total time for subspace rotation: 0.057 ms +collect_all_lambda took: 0.000 ms +Calculate Efermi locally took: 0.022 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.145460945761 calculate fermi energy took 0.025 ms +rank = 0, --- Calculate rho: sum over local bands took 0.005 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.008 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.005 ms +rank = 0, Calculating density and magnetization took 3.452 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.005 ms +rank = 0, Transfering density and magnetization took 0.005 ms +Etot = -9.034575063974 +Eband = 0.690587506562 +E1 = 2.912741476818 +E2 = 0.128650367191 +E3 = -4.415437325642 +Exc = -4.422586374348 +Esc = -12.498741183703 +Entropy = -0.003363447753 +dE = 0.000e+00, dEband = 1.845e-04 +rank = 0, Calculating/Estimating energy took 0.020 ms, Etot = -9.034575064, dEtot = 8.447e-05, dEband = 1.845e-04 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0310788171041, which took 0.003 ms + +iter_count = 36, r_2norm = 1.748e-06, tol*||rhs|| = 8.091e-06 + +Anderson update took 0.226 ms, out of which F'*F took 0.111 ms; b-Ax took 0.797 ms, out of which Lap took 0.762 ms +rank = 0, Mixing (+ precond) took 1.385 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000083905433, int_rho = 12.00000083905433, int_b + int_rho = 3.553e-15, checking this took 0.002 ms +2-norm of RHS = 38.7585674026687, which took 0.003 ms + +iter_count = 30, r_2norm = 2.043e-04, tol*||rhs|| = 3.876e-04 + +Anderson update took 0.221 ms, out of which F'*F took 0.095 ms; b-Ax took 0.601 ms, out of which Lap took 0.586 ms +Solving Poisson took 0.956 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.005 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.003 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.019 ms + +This SCF took 6.081 ms, scf error = 6.743e-02 +------------- +SCF iter 7 +------------- + + Chebfilt 7, in Chebyshev filtering, lambda_cutoff = 0.522274, lowerbound = -0.219323, upperbound = 41.658886 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 3.083 ms +rank = 0, Distribute orbital to block cyclic format took 0.048 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.026 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.091 ms +rank = 0, finding HY took 0.172 ms +rank = 0, distributing HY into block cyclic form took 0.038 ms +rank = 0, finding Y'*HY took 0.023 ms +Rank 0, Project_Hamiltonian used 0.340 ms +Total time for projection: 0.341 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.023 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.042 ms +rank = 0, Solve_Generalized_EigenProblem used 0.072 ms + first calculated eigval = -0.219324316315751 + last calculated eigval = 0.422585227940566 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.21932431631575 +lambda[ 2] = 0.09095686879339 +lambda[ 3] = 0.09122203892714 +lambda[ 4] = 0.09326062808744 +lambda[ 5] = 0.14438249057245 +lambda[ 6] = 0.14467250396444 +lambda[ 7] = 0.14512144223578 +lambda[ 8] = 0.39319655355962 +lambda[ 9] = 0.39331167745762 +lambda[ 10] = 0.39681769711639 +lambda[ 11] = 0.42106288837998 +lambda[ 12] = 0.42258522794057 +==subpsace eigenproblem: bcast eigvals took 0.001 ms +Total time for solving subspace eigenvalue problem: 0.074 ms +rank = 0, subspace rotation using ScaLAPACK took 0.021 ms +rank = 0, Distributing orbital back into band + domain format took 0.029 ms +rank = 0, Subspace_Rotation used 0.061 ms + +Total time for subspace rotation: 0.062 ms +collect_all_lambda took: 0.000 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.145399751023 calculate fermi energy took 0.005 ms +rank = 0, --- Calculate rho: sum over local bands took 0.005 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.007 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.005 ms +rank = 0, Calculating density and magnetization took 3.650 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.005 ms +rank = 0, Transfering density and magnetization took 0.006 ms +Etot = -9.034306400711 +Eband = 0.691002835907 +E1 = 2.912689586677 +E2 = 0.128574692178 +E3 = -4.415437846108 +Exc = -4.422557158211 +Esc = -12.498741183703 +Entropy = -0.003563635311 +dE = 0.000e+00, dEband = 1.038e-04 +rank = 0, Calculating/Estimating energy took 0.030 ms, Etot = -9.034306401, dEtot = 6.717e-05, dEband = 1.038e-04 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0158331093361, which took 0.003 ms + +iter_count = 36, r_2norm = 8.253e-07, tol*||rhs|| = 4.122e-06 + +Anderson update took 0.267 ms, out of which F'*F took 0.111 ms; b-Ax took 0.727 ms, out of which Lap took 0.708 ms +rank = 0, Mixing (+ precond) took 1.288 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000083905433, int_rho = 12.00000083905433, int_b + int_rho = 1.776e-15, checking this took 0.003 ms +2-norm of RHS = 38.7582702613760, which took 0.003 ms + +iter_count = 30, r_2norm = 6.461e-05, tol*||rhs|| = 3.876e-04 + +Anderson update took 0.217 ms, out of which F'*F took 0.100 ms; b-Ax took 0.691 ms, out of which Lap took 0.676 ms +Solving Poisson took 1.046 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.009 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.004 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.185 ms + +This SCF took 6.471 ms, scf error = 3.457e-02 +------------- +SCF iter 8 +------------- + + Chebfilt 8, in Chebyshev filtering, lambda_cutoff = 0.522585, lowerbound = -0.219324, upperbound = 41.658886 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 3.385 ms +rank = 0, Distribute orbital to block cyclic format took 0.044 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.025 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.085 ms +rank = 0, finding HY took 0.172 ms +rank = 0, distributing HY into block cyclic form took 0.053 ms +rank = 0, finding Y'*HY took 0.023 ms +Rank 0, Project_Hamiltonian used 0.348 ms +Total time for projection: 0.349 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.019 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.037 ms +rank = 0, Solve_Generalized_EigenProblem used 0.064 ms + first calculated eigval = -0.219327247201369 + last calculated eigval = 0.422506144160375 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.21932724720137 +lambda[ 2] = 0.09095196721132 +lambda[ 3] = 0.09121943580176 +lambda[ 4] = 0.09325255560630 +lambda[ 5] = 0.14450647884565 +lambda[ 6] = 0.14476786642682 +lambda[ 7] = 0.14490048556752 +lambda[ 8] = 0.39312923641685 +lambda[ 9] = 0.39320393347235 +lambda[ 10] = 0.39663057678389 +lambda[ 11] = 0.42117527999783 +lambda[ 12] = 0.42250614416038 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.065 ms +rank = 0, subspace rotation using ScaLAPACK took 0.047 ms +rank = 0, Distributing orbital back into band + domain format took 0.033 ms +rank = 0, Subspace_Rotation used 0.089 ms + +Total time for subspace rotation: 0.089 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.145388263668 calculate fermi energy took 0.005 ms +rank = 0, --- Calculate rho: sum over local bands took 0.005 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.007 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.005 ms +rank = 0, Calculating density and magnetization took 3.988 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.005 ms +rank = 0, Transfering density and magnetization took 0.005 ms +Etot = -9.034217640119 +Eband = 0.691056272528 +E1 = 2.912718209893 +E2 = 0.128509783499 +E3 = -4.415385080108 +Exc = -4.422516356524 +Esc = -12.498741183703 +Entropy = -0.003609878923 +dE = 0.000e+00, dEband = 1.336e-05 +rank = 0, Calculating/Estimating energy took 0.021 ms, Etot = -9.034217640, dEtot = 2.219e-05, dEband = 1.336e-05 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0026312486102, which took 0.003 ms + +iter_count = 36, r_2norm = 3.966e-07, tol*||rhs|| = 6.850e-07 + +Anderson update took 0.207 ms, out of which F'*F took 0.111 ms; b-Ax took 0.846 ms, out of which Lap took 0.828 ms +rank = 0, Mixing (+ precond) took 1.348 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000083905433, int_rho = 12.00000083905432, int_b + int_rho = -1.776e-15, checking this took 0.002 ms +2-norm of RHS = 38.7581168115376, which took 0.003 ms + +iter_count = 24, r_2norm = 1.770e-04, tol*||rhs|| = 3.876e-04 + +Anderson update took 0.284 ms, out of which F'*F took 0.076 ms; b-Ax took 0.523 ms, out of which Lap took 0.511 ms +Solving Poisson took 0.927 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.006 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.003 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.019 ms + +This SCF took 6.538 ms, scf error = 7.833e-03 +------------- +SCF iter 9 +------------- + + Chebfilt 9, in Chebyshev filtering, lambda_cutoff = 0.522506, lowerbound = -0.219327, upperbound = 41.658886 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 3.035 ms +rank = 0, Distribute orbital to block cyclic format took 0.050 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.027 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.096 ms +rank = 0, finding HY took 0.156 ms +rank = 0, distributing HY into block cyclic form took 0.042 ms +rank = 0, finding Y'*HY took 0.083 ms +Rank 0, Project_Hamiltonian used 0.400 ms +Total time for projection: 0.401 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.022 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.040 ms +rank = 0, Solve_Generalized_EigenProblem used 0.065 ms + first calculated eigval = -0.219323764649096 + last calculated eigval = 0.422350606873141 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.21932376464910 +lambda[ 2] = 0.09095413303186 +lambda[ 3] = 0.09123621009425 +lambda[ 4] = 0.09324914023741 +lambda[ 5] = 0.14465373062047 +lambda[ 6] = 0.14475111548215 +lambda[ 7] = 0.14477153610251 +lambda[ 8] = 0.39309380297924 +lambda[ 9] = 0.39317258885619 +lambda[ 10] = 0.39651488585575 +lambda[ 11] = 0.42108929520290 +lambda[ 12] = 0.42235060687314 +==subpsace eigenproblem: bcast eigvals took 0.001 ms +Total time for solving subspace eigenvalue problem: 0.067 ms +rank = 0, subspace rotation using ScaLAPACK took 0.022 ms +rank = 0, Distributing orbital back into band + domain format took 0.033 ms +rank = 0, Subspace_Rotation used 0.066 ms + +Total time for subspace rotation: 0.067 ms +collect_all_lambda took: 0.000 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.145384449989 calculate fermi energy took 0.004 ms +rank = 0, --- Calculate rho: sum over local bands took 0.006 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.007 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.005 ms +rank = 0, Calculating density and magnetization took 3.628 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.005 ms +rank = 0, Transfering density and magnetization took 0.006 ms +Etot = -9.034214120685 +Eband = 0.691129716133 +E1 = 2.912618942193 +E2 = 0.128475562597 +E3 = -4.415436084853 +Exc = -4.422555660325 +Esc = -12.498741183703 +Entropy = -0.003626457239 +dE = 0.000e+00, dEband = 1.836e-05 +rank = 0, Calculating/Estimating energy took 0.025 ms, Etot = -9.034214121, dEtot = 8.799e-07, dEband = 1.836e-05 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0009347220485, which took 0.003 ms + +iter_count = 36, r_2norm = 9.626e-08, tol*||rhs|| = 2.433e-07 + +Anderson update took 0.253 ms, out of which F'*F took 0.112 ms; b-Ax took 0.743 ms, out of which Lap took 0.725 ms +rank = 0, Mixing (+ precond) took 1.315 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000083905433, int_rho = 12.00000083905433, int_b + int_rho = 3.553e-15, checking this took 0.002 ms +2-norm of RHS = 38.7578354512080, which took 0.003 ms + +iter_count = 24, r_2norm = 1.171e-04, tol*||rhs|| = 3.876e-04 + +Anderson update took 0.137 ms, out of which F'*F took 0.093 ms; b-Ax took 0.546 ms, out of which Lap took 0.534 ms +Solving Poisson took 0.802 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.006 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.003 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.019 ms + +This SCF took 6.011 ms, scf error = 6.738e-03 +------------- +SCF iter 10 +------------- + + Chebfilt 10, in Chebyshev filtering, lambda_cutoff = 0.522351, lowerbound = -0.219324, upperbound = 41.658886 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 3.359 ms +rank = 0, Distribute orbital to block cyclic format took 0.043 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.026 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.082 ms +rank = 0, finding HY took 0.155 ms +rank = 0, distributing HY into block cyclic form took 0.033 ms +rank = 0, finding Y'*HY took 0.023 ms +Rank 0, Project_Hamiltonian used 0.327 ms +Total time for projection: 0.328 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.021 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.038 ms +rank = 0, Solve_Generalized_EigenProblem used 0.067 ms + first calculated eigval = -0.219324035917573 + last calculated eigval = 0.422325381861880 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.21932403591757 +lambda[ 2] = 0.09095162476429 +lambda[ 3] = 0.09123807073304 +lambda[ 4] = 0.09324865758420 +lambda[ 5] = 0.14459045531340 +lambda[ 6] = 0.14474567179603 +lambda[ 7] = 0.14483984165503 +lambda[ 8] = 0.39306242137838 +lambda[ 9] = 0.39314261864177 +lambda[ 10] = 0.39643398328907 +lambda[ 11] = 0.42110547859822 +lambda[ 12] = 0.42232538186188 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.069 ms +rank = 0, subspace rotation using ScaLAPACK took 0.063 ms +rank = 0, Distributing orbital back into band + domain format took 0.028 ms +rank = 0, Subspace_Rotation used 0.104 ms + +Total time for subspace rotation: 0.105 ms +collect_all_lambda took: 0.000 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.145385717242 calculate fermi energy took 0.009 ms +rank = 0, --- Calculate rho: sum over local bands took 0.005 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.007 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.005 ms +rank = 0, Calculating density and magnetization took 3.948 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.005 ms +rank = 0, Transfering density and magnetization took 0.011 ms +Etot = -9.034212519692 +Eband = 0.691115310759 +E1 = 2.912597276424 +E2 = 0.128439274973 +E3 = -4.415431266493 +Exc = -4.422554967922 +Esc = -12.498741183703 +Entropy = -0.003620946772 +dE = 0.000e+00, dEband = 3.601e-06 +rank = 0, Calculating/Estimating energy took 0.019 ms, Etot = -9.034212520, dEtot = 4.002e-07, dEband = 3.601e-06 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0002381126941, which took 0.003 ms + +iter_count = 36, r_2norm = 3.107e-08, tol*||rhs|| = 6.199e-08 + +Anderson update took 0.296 ms, out of which F'*F took 0.112 ms; b-Ax took 0.721 ms, out of which Lap took 0.702 ms +rank = 0, Mixing (+ precond) took 1.309 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000083905433, int_rho = 12.00000083905433, int_b + int_rho = 3.553e-15, checking this took 0.003 ms +2-norm of RHS = 38.7578338865135, which took 0.004 ms + +iter_count = 12, r_2norm = 1.814e-04, tol*||rhs|| = 3.876e-04 + +Anderson update took 0.089 ms, out of which F'*F took 0.040 ms; b-Ax took 0.237 ms, out of which Lap took 0.231 ms +Solving Poisson took 0.414 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.009 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.004 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.116 ms + +This SCF took 6.129 ms, scf error = 1.447e-03 +------------- +SCF iter 11 +------------- + + Chebfilt 11, in Chebyshev filtering, lambda_cutoff = 0.522325, lowerbound = -0.219324, upperbound = 41.658886 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 3.206 ms +rank = 0, Distribute orbital to block cyclic format took 0.045 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.025 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.081 ms +rank = 0, finding HY took 0.172 ms +rank = 0, distributing HY into block cyclic form took 0.036 ms +rank = 0, finding Y'*HY took 0.049 ms +Rank 0, Project_Hamiltonian used 0.353 ms +Total time for projection: 0.354 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.019 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.037 ms +rank = 0, Solve_Generalized_EigenProblem used 0.064 ms + first calculated eigval = -0.219324106168495 + last calculated eigval = 0.422251240395183 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.21932410616849 +lambda[ 2] = 0.09095145398893 +lambda[ 3] = 0.09123702780297 +lambda[ 4] = 0.09324960468230 +lambda[ 5] = 0.14460203907060 +lambda[ 6] = 0.14474182769890 +lambda[ 7] = 0.14483211264733 +lambda[ 8] = 0.39303827835667 +lambda[ 9] = 0.39313041909007 +lambda[ 10] = 0.39637749739013 +lambda[ 11] = 0.42108079509178 +lambda[ 12] = 0.42225124039518 +==subpsace eigenproblem: bcast eigvals took 0.001 ms +Total time for solving subspace eigenvalue problem: 0.066 ms +rank = 0, subspace rotation using ScaLAPACK took 0.020 ms +rank = 0, Distributing orbital back into band + domain format took 0.028 ms +rank = 0, Subspace_Rotation used 0.078 ms + +Total time for subspace rotation: 0.093 ms +collect_all_lambda took: 0.000 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.145385431744 calculate fermi energy took 0.005 ms +rank = 0, --- Calculate rho: sum over local bands took 0.005 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.007 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.002 ms +rank = 0, Calculating density and magnetization took 3.789 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.005 ms +rank = 0, Transfering density and magnetization took 0.005 ms +Etot = -9.034213810755 +Eband = 0.691116885995 +E1 = 2.912595556875 +E2 = 0.128439296582 +E3 = -4.415431988144 +Exc = -4.422555703007 +Esc = -12.498741183703 +Entropy = -0.003622058477 +dE = 0.000e+00, dEband = 3.938e-07 +rank = 0, Calculating/Estimating energy took 0.019 ms, Etot = -9.034213811, dEtot = 3.228e-07, dEband = 3.938e-07 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0000791296486, which took 0.003 ms + +iter_count = 36, r_2norm = 9.733e-09, tol*||rhs|| = 2.060e-08 + +Anderson update took 0.270 ms, out of which F'*F took 0.112 ms; b-Ax took 0.776 ms, out of which Lap took 0.748 ms +rank = 0, Mixing (+ precond) took 1.309 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00000083905433, int_rho = 12.00000083905433, int_b + int_rho = 0.000e+00, checking this took 0.002 ms +2-norm of RHS = 38.7578105503677, which took 0.003 ms + +iter_count = 6, r_2norm = 2.805e-04, tol*||rhs|| = 3.876e-04 + +Anderson update took 0.036 ms, out of which F'*F took 0.019 ms; b-Ax took 0.181 ms, out of which Lap took 0.178 ms +Solving Poisson took 0.273 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.006 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.003 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.022 ms + +This SCF took 5.687 ms, scf error = 3.481e-04 +The last 12 occupations of kpoints #1 are (Nelectron = 12): +lambda[ 1] = -0.21932410616849, occ[ 1] = 2.00000000000000 +lambda[ 2] = 0.09095145398893, occ[ 2] = 2.00000000000000 +lambda[ 3] = 0.09123702780297, occ[ 3] = 2.00000000000000 +lambda[ 4] = 0.09324960468230, occ[ 4] = 2.00000000000000 +lambda[ 5] = 0.14460203907060, occ[ 5] = 1.39041796271625 +lambda[ 6] = 0.14474182769890, occ[ 6] = 1.32633728756979 +lambda[ 7] = 0.14483211264733, occ[ 7] = 1.28324558876829 +lambda[ 8] = 0.39303827835667, occ[ 8] = 0.00000000000000 +lambda[ 9] = 0.39313041909007, occ[ 9] = 0.00000000000000 +lambda[ 10] = 0.39637749739013, occ[ 10] = 0.00000000000000 +lambda[ 11] = 0.42108079509178, occ[ 11] = 0.00000000000000 +lambda[ 12] = 0.42225124039518, occ[ 12] = 0.00000000000000 + +k = [0.000, 0.000, 0.000] +Occupation of state 11 (90%) = 0.000000000000000. +Occupation of state 12 (100%) = 0.000000000000000. +Start calculating local components of forces ... +time for sorting and interpolate pseudopotential: 0.294 ms, time for Allreduce/Reduce: 0.002 ms +Time for calculating local force components: 3.496 ms +Start Calculating nonlocal forces +force_nloc = + -0.02283502476086 -0.00525306554270 0.00712226589971 + -0.00041983416996 -0.00435613100123 -0.00060016291212 + 0.01654381097182 0.01746705709568 -0.01913536793452 + 0.00553634168531 -0.00737325967899 0.00957863814385 +force_loc = + 0.00973741096376 0.00332468521413 -0.00241604330012 + -0.00070309789731 0.00140476000236 -0.00006355295365 + -0.00662752737930 -0.00748033761859 0.00823166836786 + -0.00139186985776 0.00230401389298 -0.00311012489282 +Time for calculating nonlocal force components: 0.199 ms +forces_xc: + 0.00287201638017 0.00055638764751 -0.00098948610768 + 0.00018632206612 0.00060312475200 0.00017611461738 + -0.00213919010755 -0.00217559592000 0.00241101870688 + -0.00084606159491 0.00096907736608 -0.00130146635831 +Time for calculating XC forces components: 10.382 ms + Cartesian force = + -0.01020392149182 -0.00136967173337 0.00374086117280 + -0.00091493407603 -0.00234592529917 -0.00046347656751 + 0.00779876941008 0.00781344450478 -0.00846855617889 + 0.00332008615776 -0.00409784747224 0.00519117157360 +Start calculating exchange-correlation components of stress ... +Start calculating NLCC exchange-correlation components of stress ... +time for sorting and interpolate pseudopotential: 0.661 ms, time for Allreduce/Reduce: 0.002 ms +NLCC XC contribution to stress (GPa): + 84.739594783058465 -0.009604241461341 -0.040981553846941 + -0.009604241461341 84.772152593351294 -0.019037194193834 + -0.040981553846941 -0.019037194193834 84.809112198149563 + +XC contribution to stress (GPa): + 84.581936335724961 -0.007215579655528 -0.038827227212414 + -0.007215579655528 84.611587716216803 -0.019159153728542 + -0.038827227212414 -0.019159153728542 84.648146486385286 +Time for calculating exchange-correlation stress components: 10.463 ms +Start calculating local components of stress ... +time for sorting and interpolate pseudopotential: 0.655 ms, time for Allreduce/Reduce: 1.138 ms + +Electrostatics contribution to stress (GPa): + 175.609058719310724 -0.160278795671763 0.247111856524104 + -0.160278795671763 175.795287808261861 0.288544224975842 + 0.247111856524104 0.288544224975842 175.403873834298679 +Time for calculating local stress components: 14.918 ms +Start calculating stress contributions from kinetic and nonlocal psp. + +Non-local contribution to stress (GPa): + -98.368907521276810 0.049624499263950 0.244131198855027 + 0.049624499263950 -98.411448240713426 0.130874718968976 + 0.244131198855027 0.130874718968976 -98.210473605719216 + +Kinetic contribution to stress (GPa): + -178.851613421094413 -0.110818285860623 0.087465132396388 + -0.110818285860623 -177.851794333599685 0.113101023890496 + 0.087465132396388 0.113101023890496 -178.463899454211230 +Time for calculating nonlocal+kinetic stress components: 0.521 ms + +Electronic contribution to stress (GPa): + -17.029525887335520 -0.228688161923963 0.539880960563104 + -0.228688161923963 -15.856367049834462 0.513360814106772 + 0.539880960563104 0.513360814106772 -16.622352739246498 +@Driver mode: single point #7, Total energy: -9.034214 +@Driver mode: total energy in eV unit: -245.833481 +@Driver mode: get raw header STATUS +@Driver mode: Sending message to socket: HAVEDATA ### +@Driver mode: get raw header GETFORCE +SPARC's electronic stress information is (Ha/Bohr^3): -0.000579 -0.000008 0.000018 -0.000539 0.000017 -0.000565 +Virial matrix is (Ha): 0.244222 0.003280 -0.007742 + 0.003280 0.227398 -0.007362 + -0.007742 -0.007362 0.238383 +@Driver mode: Sending message to socket: FORCEREADY ### +@Driver mode: get raw header STATUS S?Е +@Driver mode: Sending message to socket: READY ### +@Driver mode: get raw header POSDATA +Starting socket communication +Received from socket the following position data: +natoms: 4 +cell: 7.423789 0.000000 0.000000 + 0.000000 7.423789 0.000000 + 0.000000 0.000000 7.423789 +inverse cell 0.134702 0.000000 0.000000 + 0.000000 0.134702 0.000000 + 0.000000 0.000000 0.134702 + + +CELL_TYP: 0 + +[k1_red,k2_red,k3_red] = 0.0000 0.0000 0.0000 +After symmetry reduction, Nkpts_sym = 1 +k1[ 0]: 0.0000, k2[ 0]: 0.0000, k3[ 0]: 0.0000, kptwt[ 0]: 1.000 +Rbmax_x = 14.949193, Rbmax_y = 14.949193, Rbmax_z = 14.949193 +rlen_ex = 79507, nxp = 43, nyp = 43, nzp = 43 +time spent on qsort: 0.103 ms. +time spent on vectorized spline interp: 0.311 ms. +Z = 3,rb_x = 8.454596,rb_y = 8.454596,rb_z = 8.454596,error = 1.960E-10,Bint = -3.0000000001960 +Z = 3,rb_x = 5.207298,rb_y = 5.207298,rb_z = 5.207298,error = 2.993E-06,Bint = -3.0000029926496 +Z = 3,rb_x = 6.830947,rb_y = 6.830947,rb_z = 6.830947,error = 3.196E-07,Bint = -3.0000003196061 +Z = 3,rb_x = 6.019123,rb_y = 6.019123,rb_z = 6.019123,error = 6.302E-08,Bint = -2.9999999369768 +Z = 3,rb_x = 5.613210,rb_y = 5.613210,rb_z = 5.613210,error = 5.607E-07,Bint = -3.0000005607271 +dx = 0.494919, dy = 0.494919, dz = 0.494919, Ncube_x = 12, Ncube_y = 12, Ncube_z = 12 +ityp = 0, converged in 5 iters, err_cur = 5.61E-07, TOL = 1.00E-06, rb = {5.613210, 5.613210, 5.613210}, after proj to grid rb = {5.939031, 5.939031, 5.939031} +time for finding rb using bisection: 0.209 ms. +SocketSCFCOUNT is 9 +Start ground-state calculation. + +Computing nearest neighbor distance (4.676 Bohr) takes 0.000 ms +Calculating electron density ... +Finding atoms that influence the local process domain ... + +Finding influencing atoms took 0.004 ms +Calculating pseudocharge density ... +the global sum of int_b = -12.0000302260745, sum_int_rho = 11.6713304847867 +PosCharge = 12.000030226074, NegCharge = -11.671330484787, scal_fac = 1.028163005213 +After scaling, int_rho = 12.0000302260745, PosCharge + NegCharge - NetCharge = 1.776e-14 +--Calculate Vref took 0.296 ms +--Calculate rho_guess took 1.715 ms + + integral of b = -12.0000302260745, + int{b} + Nelectron + NetCharge = -3.023e-05, + Esc = -12.4986770950609, + MPI_Allreduce took 0.012 ms + +Calculating b & b_ref took 4.171 ms +Finding atoms that has nonlocal influence on the local process domain ... +rank = 0, time for nonlocal influencing atoms: 0.019 ms + +Finding nonlocal influencing atoms in psi-domain took 0.030 ms +Calculate nonlocal projectors ... +rank = 0, Time for spherical harmonics: 0.021 ms + +Calculating nonlocal projectors in psi-domain took 0.066 ms +Finding atoms that has nonlocal influence on the local process domain ... +rank = 0, time for nonlocal influencing atoms: 0.008 ms + +Finding nonlocal influencing atoms in kptcomm_topo took 0.010 ms +Calculate nonlocal projectors ... +rank = 0, Time for spherical harmonics: 0.011 ms + +Calculating nonlocal projectors in kptcomm_topo took 0.031 ms +Initializing Kohn-Sham orbitals ... +Initializing electron density ... +Start SCF calculation ... +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00003022607449, int_rho = 12.00003022607447, int_b + int_rho = -1.954e-14, checking this took 0.004 ms +2-norm of RHS = 39.0138870731216, which took 0.003 ms + +iter_count = 54, r_2norm = 2.611e-04, tol*||rhs|| = 3.901e-04 + +Anderson update took 0.367 ms, out of which F'*F took 0.226 ms; b-Ax took 1.274 ms, out of which Lap took 1.248 ms +Solving Poisson took 1.989 ms +rank = 0, XC calculation took 0.235 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.008 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.009 ms +rank = 0, Veff calculation and Bcast (non-blocking) took 0.024 ms +------------- +SCF iter 1 +------------- + +Time for setting up initial guess for Lanczos: 0.018 ms + +Start Lanczos algorithm ... +Wait for veff to be bcasted took 0.000 ms +rank = 0, One H*x took 0.132 ms + Lanczos iter 20, eigmin = -0.287275605, eigmax = 42.253577049, err_eigmin = 2.289e-04, err_eigmax = 8.592e-03, taking 1.020 ms. +rank = 0, Lanczos took 1.031 ms, eigmin = -0.287275604780, eigmax = 42.676112819512 + + Chebfilt 1, in Chebyshev filtering, lambda_cutoff = 0.522251, lowerbound = -0.387276, upperbound = 42.676113 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 3.029 ms +rank = 0, Distribute orbital to block cyclic format took 0.067 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.027 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.105 ms +rank = 0, finding HY took 0.175 ms +rank = 0, distributing HY into block cyclic form took 0.044 ms +rank = 0, finding Y'*HY took 0.027 ms +Rank 0, Project_Hamiltonian used 0.385 ms +Total time for projection: 0.387 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.028 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.055 ms +rank = 0, Solve_Generalized_EigenProblem used 0.096 ms + first calculated eigval = -0.287757423846061 + last calculated eigval = 0.489299713212465 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.28775742384606 +lambda[ 2] = 0.01927776267088 +lambda[ 3] = 0.05452385968448 +lambda[ 4] = 0.08556229449839 +lambda[ 5] = 0.10092647823630 +lambda[ 6] = 0.11169127938251 +lambda[ 7] = 0.12573824054482 +lambda[ 8] = 0.38828417525862 +lambda[ 9] = 0.39854405574136 +lambda[ 10] = 0.43426426473831 +lambda[ 11] = 0.44580952076230 +lambda[ 12] = 0.48929971321246 +==subpsace eigenproblem: bcast eigvals took 0.001 ms +Total time for solving subspace eigenvalue problem: 0.099 ms +rank = 0, subspace rotation using ScaLAPACK took 0.023 ms +rank = 0, Distributing orbital back into band + domain format took 0.035 ms +rank = 0, Subspace_Rotation used 0.068 ms + +Total time for subspace rotation: 0.068 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.003 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.118726440168 calculate fermi energy took 0.006 ms +rank = 0, --- Calculate rho: sum over local bands took 0.005 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.008 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.005 ms +rank = 0, Calculating density and magnetization took 4.741 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.005 ms +rank = 0, Transfering density and magnetization took 0.006 ms +Etot = -9.374708703523 +Eband = 0.168469377045 +E1 = 3.120168450376 +E2 = 0.158421793710 +E3 = -4.467014755253 +Exc = -4.473242771143 +Esc = -12.498677095061 +Entropy = -0.000019626282 +dE = 0.000e+00, dEband = 1.307e-01 +rank = 0, Calculating/Estimating energy took 0.028 ms, Etot = -9.374708704, dEtot = 8.512e-02, dEband = 1.307e-01 +Start applying Kerker preconditioner ... +2-norm of RHS = 2.0820914009867, which took 0.003 ms + +iter_count = 30, r_2norm = 4.549e-04, tol*||rhs|| = 5.420e-04 + +Anderson update took 0.194 ms, out of which F'*F took 0.093 ms; b-Ax took 0.678 ms, out of which Lap took 0.663 ms +WARNING: The density after mixing has negative components! +rank = 0, Mixing (+ precond) took 1.066 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00003022607449, int_rho = 12.00003022607447, int_b + int_rho = -1.776e-14, checking this took 0.002 ms +2-norm of RHS = 39.6111996682774, which took 0.003 ms + +iter_count = 54, r_2norm = 1.676e-04, tol*||rhs|| = 3.961e-04 + +Anderson update took 0.327 ms, out of which F'*F took 0.172 ms; b-Ax took 1.233 ms, out of which Lap took 1.205 ms +Solving Poisson took 1.836 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.009 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.004 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.056 ms + +This SCF took 7.946 ms, scf error = 5.590e-01 +------------- +SCF iter 2 +------------- + + Chebfilt 2, in Chebyshev filtering, lambda_cutoff = 0.589300, lowerbound = -0.287757, upperbound = 42.676113 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 3.216 ms +rank = 0, Distribute orbital to block cyclic format took 0.055 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.027 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.096 ms +rank = 0, finding HY took 0.174 ms +rank = 0, distributing HY into block cyclic form took 0.043 ms +rank = 0, finding Y'*HY took 0.023 ms +Rank 0, Project_Hamiltonian used 0.357 ms +Total time for projection: 0.359 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.025 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.046 ms +rank = 0, Solve_Generalized_EigenProblem used 0.080 ms + first calculated eigval = -0.223011453105237 + last calculated eigval = 0.454013831886454 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22301145310524 +lambda[ 2] = 0.08581702112227 +lambda[ 3] = 0.09280601946628 +lambda[ 4] = 0.10201386652875 +lambda[ 5] = 0.14026545418981 +lambda[ 6] = 0.14795300287890 +lambda[ 7] = 0.15885161806132 +lambda[ 8] = 0.39611623843850 +lambda[ 9] = 0.39853848806057 +lambda[ 10] = 0.41167813198540 +lambda[ 11] = 0.43395067369255 +lambda[ 12] = 0.45401383188645 +==subpsace eigenproblem: bcast eigvals took 0.001 ms +Total time for solving subspace eigenvalue problem: 0.082 ms +rank = 0, subspace rotation using ScaLAPACK took 0.020 ms +rank = 0, Distributing orbital back into band + domain format took 0.091 ms +rank = 0, Subspace_Rotation used 0.167 ms + +Total time for subspace rotation: 0.170 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.153404694690 calculate fermi energy took 0.011 ms +rank = 0, --- Calculate rho: sum over local bands took 0.005 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.010 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.005 ms +rank = 0, Calculating density and magnetization took 3.886 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.005 ms +rank = 0, Transfering density and magnetization took 0.006 ms +Etot = -9.010771713701 +Eband = 0.691762623003 +E1 = 2.897932105894 +E2 = 0.118064067776 +E3 = -4.525792032650 +Exc = -4.509434898766 +Esc = -12.498677095061 +Entropy = -0.000082413646 +dE = 0.000e+00, dEband = 1.308e-01 +rank = 0, Calculating/Estimating energy took 0.021 ms, Etot = -9.010771714, dEtot = 9.098e-02, dEband = 1.308e-01 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.8640861512614, which took 0.003 ms + +iter_count = 36, r_2norm = 7.276e-05, tol*||rhs|| = 2.249e-04 + +Anderson update took 0.232 ms, out of which F'*F took 0.112 ms; b-Ax took 0.970 ms, out of which Lap took 0.951 ms +WARNING: The density after mixing has negative components! +rank = 0, Mixing (+ precond) took 1.445 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00003022607449, int_rho = 12.00003022607446, int_b + int_rho = -2.842e-14, checking this took 0.002 ms +2-norm of RHS = 39.2825436064283, which took 0.003 ms + +iter_count = 42, r_2norm = 1.954e-04, tol*||rhs|| = 3.928e-04 + +Anderson update took 0.238 ms, out of which F'*F took 0.133 ms; b-Ax took 1.008 ms, out of which Lap took 0.989 ms +Solving Poisson took 1.443 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.006 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.004 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.023 ms + +This SCF took 7.060 ms, scf error = 2.839e-01 +------------- +SCF iter 3 +------------- + + Chebfilt 3, in Chebyshev filtering, lambda_cutoff = 0.554014, lowerbound = -0.223011, upperbound = 42.676113 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 4.434 ms +rank = 0, Distribute orbital to block cyclic format took 0.090 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.032 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.154 ms +rank = 0, finding HY took 0.160 ms +rank = 0, distributing HY into block cyclic form took 0.063 ms +rank = 0, finding Y'*HY took 0.028 ms +Rank 0, Project_Hamiltonian used 0.477 ms +Total time for projection: 0.479 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.031 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.055 ms +rank = 0, Solve_Generalized_EigenProblem used 0.100 ms + first calculated eigval = -0.223798697859406 + last calculated eigval = 0.445644533417152 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22379869785941 +lambda[ 2] = 0.08762215428131 +lambda[ 3] = 0.09201452360153 +lambda[ 4] = 0.10117968016032 +lambda[ 5] = 0.14074285828244 +lambda[ 6] = 0.14683607121940 +lambda[ 7] = 0.15438816150033 +lambda[ 8] = 0.39345592665872 +lambda[ 9] = 0.39947626697770 +lambda[ 10] = 0.40695513391650 +lambda[ 11] = 0.43249812966867 +lambda[ 12] = 0.44564453341715 +==subpsace eigenproblem: bcast eigvals took 0.001 ms +Total time for solving subspace eigenvalue problem: 0.103 ms +rank = 0, subspace rotation using ScaLAPACK took 0.025 ms +rank = 0, Distributing orbital back into band + domain format took 0.036 ms +rank = 0, Subspace_Rotation used 0.080 ms + +Total time for subspace rotation: 0.081 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.150613320069 calculate fermi energy took 0.005 ms +rank = 0, --- Calculate rho: sum over local bands took 0.005 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.009 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.005 ms +rank = 0, Calculating density and magnetization took 5.347 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.007 ms +rank = 0, Transfering density and magnetization took 0.012 ms +Etot = -8.995178160563 +Eband = 0.689476865147 +E1 = 2.880954908166 +E2 = 0.078076613812 +E3 = -4.515058634333 +Exc = -4.503564936875 +Esc = -12.498677095061 +Entropy = -0.000349922462 +dE = 0.000e+00, dEband = 5.714e-04 +rank = 0, Calculating/Estimating energy took 0.025 ms, Etot = -8.995178161, dEtot = 3.898e-03, dEband = 5.714e-04 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.4197099770028, which took 0.003 ms + +iter_count = 36, r_2norm = 4.209e-05, tol*||rhs|| = 1.093e-04 + +Anderson update took 0.207 ms, out of which F'*F took 0.111 ms; b-Ax took 0.760 ms, out of which Lap took 0.742 ms +rank = 0, Mixing (+ precond) took 1.263 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00003022607449, int_rho = 12.00003022607446, int_b + int_rho = -2.487e-14, checking this took 0.002 ms +2-norm of RHS = 39.2026059535430, which took 0.003 ms + +iter_count = 42, r_2norm = 6.590e-05, tol*||rhs|| = 3.920e-04 + +Anderson update took 0.369 ms, out of which F'*F took 0.132 ms; b-Ax took 1.355 ms, out of which Lap took 1.335 ms +Solving Poisson took 1.960 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.009 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.004 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.093 ms + +This SCF took 8.942 ms, scf error = 1.891e-01 +------------- +SCF iter 4 +------------- + + Chebfilt 4, in Chebyshev filtering, lambda_cutoff = 0.545645, lowerbound = -0.223799, upperbound = 42.676113 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 3.177 ms +rank = 0, Distribute orbital to block cyclic format took 0.047 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.026 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.084 ms +rank = 0, finding HY took 0.204 ms +rank = 0, distributing HY into block cyclic form took 0.042 ms +rank = 0, finding Y'*HY took 0.024 ms +Rank 0, Project_Hamiltonian used 0.374 ms +Total time for projection: 0.375 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.022 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.084 ms +rank = 0, Solve_Generalized_EigenProblem used 0.111 ms + first calculated eigval = -0.223552128474795 + last calculated eigval = 0.444303604099261 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22355212847480 +lambda[ 2] = 0.08736525140609 +lambda[ 3] = 0.09225780945105 +lambda[ 4] = 0.10191723500176 +lambda[ 5] = 0.14550348956628 +lambda[ 6] = 0.14720530382324 +lambda[ 7] = 0.14956603582224 +lambda[ 8] = 0.39133206631893 +lambda[ 9] = 0.39889709280813 +lambda[ 10] = 0.40566546297383 +lambda[ 11] = 0.43241603033163 +lambda[ 12] = 0.44430360409926 +==subpsace eigenproblem: bcast eigvals took 0.001 ms +Total time for solving subspace eigenvalue problem: 0.113 ms +rank = 0, subspace rotation using ScaLAPACK took 0.021 ms +rank = 0, Distributing orbital back into band + domain format took 0.030 ms +rank = 0, Subspace_Rotation used 0.054 ms + +Total time for subspace rotation: 0.054 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.148497819386 calculate fermi energy took 0.005 ms +rank = 0, --- Calculate rho: sum over local bands took 0.005 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.007 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.005 ms +rank = 0, Calculating density and magnetization took 3.773 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.005 ms +rank = 0, Transfering density and magnetization took 0.006 ms +Etot = -8.985275101769 +Eband = 0.702695687374 +E1 = 2.872869809147 +E2 = 0.070463094503 +E3 = -4.515161901178 +Exc = -4.504517046130 +Esc = -12.498677095061 +Entropy = -0.002345263774 +dE = 0.000e+00, dEband = 3.305e-03 +rank = 0, Calculating/Estimating energy took 0.020 ms, Etot = -8.985275102, dEtot = 2.476e-03, dEband = 3.305e-03 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.2036370466372, which took 0.003 ms + +iter_count = 36, r_2norm = 1.713e-05, tol*||rhs|| = 5.301e-05 + +Anderson update took 0.218 ms, out of which F'*F took 0.156 ms; b-Ax took 0.842 ms, out of which Lap took 0.822 ms +rank = 0, Mixing (+ precond) took 1.291 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00003022607449, int_rho = 12.00003022607447, int_b + int_rho = -1.776e-14, checking this took 0.002 ms +2-norm of RHS = 39.1250463258326, which took 0.003 ms + +iter_count = 36, r_2norm = 2.580e-04, tol*||rhs|| = 3.913e-04 + +Anderson update took 0.223 ms, out of which F'*F took 0.119 ms; b-Ax took 0.882 ms, out of which Lap took 0.865 ms +Solving Poisson took 1.257 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.006 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.003 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.019 ms + +This SCF took 6.598 ms, scf error = 9.937e-02 +------------- +SCF iter 5 +------------- + + Chebfilt 5, in Chebyshev filtering, lambda_cutoff = 0.544304, lowerbound = -0.223552, upperbound = 42.676113 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 2.962 ms +rank = 0, Distribute orbital to block cyclic format took 0.057 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.027 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.092 ms +rank = 0, finding HY took 0.156 ms +rank = 0, distributing HY into block cyclic form took 0.047 ms +rank = 0, finding Y'*HY took 0.027 ms +Rank 0, Project_Hamiltonian used 0.366 ms +Total time for projection: 0.367 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.024 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.046 ms +rank = 0, Solve_Generalized_EigenProblem used 0.089 ms + first calculated eigval = -0.224077419326162 + last calculated eigval = 0.441203969100832 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22407741932616 +lambda[ 2] = 0.08678250936891 +lambda[ 3] = 0.09150194158759 +lambda[ 4] = 0.10262532315496 +lambda[ 5] = 0.14532003486716 +lambda[ 6] = 0.14612130403886 +lambda[ 7] = 0.14950444341840 +lambda[ 8] = 0.39092170245627 +lambda[ 9] = 0.39877825473742 +lambda[ 10] = 0.40465262678880 +lambda[ 11] = 0.43257036162427 +lambda[ 12] = 0.44120396910083 +==subpsace eigenproblem: bcast eigvals took 0.001 ms +Total time for solving subspace eigenvalue problem: 0.091 ms +rank = 0, subspace rotation using ScaLAPACK took 0.021 ms +rank = 0, Distributing orbital back into band + domain format took 0.032 ms +rank = 0, Subspace_Rotation used 0.055 ms + +Total time for subspace rotation: 0.056 ms +collect_all_lambda took: 0.000 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.148023742482 calculate fermi energy took 0.005 ms +rank = 0, --- Calculate rho: sum over local bands took 0.005 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.007 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.004 ms +rank = 0, Calculating density and magnetization took 3.524 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.005 ms +rank = 0, Transfering density and magnetization took 0.006 ms +Etot = -8.985455134253 +Eband = 0.697816114245 +E1 = 2.869206609800 +E2 = 0.061520169581 +E3 = -4.514498108366 +Exc = -4.504803674119 +Esc = -12.498677095061 +Entropy = -0.001975027903 +dE = 0.000e+00, dEband = 1.220e-03 +rank = 0, Calculating/Estimating energy took 0.021 ms, Etot = -8.985455134, dEtot = 4.501e-05, dEband = 1.220e-03 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.1365915310107, which took 0.003 ms + +iter_count = 36, r_2norm = 7.930e-06, tol*||rhs|| = 3.556e-05 + +Anderson update took 0.223 ms, out of which F'*F took 0.163 ms; b-Ax took 0.922 ms, out of which Lap took 0.903 ms +rank = 0, Mixing (+ precond) took 1.385 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00003022607449, int_rho = 12.00003022607447, int_b + int_rho = -1.599e-14, checking this took 0.002 ms +2-norm of RHS = 39.1135401730243, which took 0.003 ms + +iter_count = 36, r_2norm = 1.191e-04, tol*||rhs|| = 3.911e-04 + +Anderson update took 0.247 ms, out of which F'*F took 0.122 ms; b-Ax took 0.768 ms, out of which Lap took 0.752 ms +Solving Poisson took 1.169 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.010 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.004 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.084 ms + +This SCF took 6.591 ms, scf error = 1.045e-01 +------------- +SCF iter 6 +------------- + + Chebfilt 6, in Chebyshev filtering, lambda_cutoff = 0.541204, lowerbound = -0.224077, upperbound = 42.676113 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 3.289 ms +rank = 0, Distribute orbital to block cyclic format took 0.056 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.026 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.100 ms +rank = 0, finding HY took 0.175 ms +rank = 0, distributing HY into block cyclic form took 0.045 ms +rank = 0, finding Y'*HY took 0.023 ms +Rank 0, Project_Hamiltonian used 0.364 ms +Total time for projection: 0.365 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.056 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.044 ms +rank = 0, Solve_Generalized_EigenProblem used 0.103 ms + first calculated eigval = -0.224057414837402 + last calculated eigval = 0.440187675472172 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22405741483740 +lambda[ 2] = 0.08664070274602 +lambda[ 3] = 0.09165556943265 +lambda[ 4] = 0.10264571689019 +lambda[ 5] = 0.14519730008513 +lambda[ 6] = 0.14685804372737 +lambda[ 7] = 0.14894046334104 +lambda[ 8] = 0.39042725498181 +lambda[ 9] = 0.39867480249481 +lambda[ 10] = 0.40379894706659 +lambda[ 11] = 0.43196562973358 +lambda[ 12] = 0.44018767547217 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.105 ms +rank = 0, subspace rotation using ScaLAPACK took 0.021 ms +rank = 0, Distributing orbital back into band + domain format took 0.029 ms +rank = 0, Subspace_Rotation used 0.093 ms + +Total time for subspace rotation: 0.096 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.148022377819 calculate fermi energy took 0.011 ms +rank = 0, --- Calculate rho: sum over local bands took 0.060 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.010 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.002 ms +rank = 0, Calculating density and magnetization took 3.995 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.005 ms +rank = 0, Transfering density and magnetization took 0.006 ms +Etot = -8.984511408395 +Eband = 0.699193659897 +E1 = 2.868326168046 +E2 = 0.060394774642 +E3 = -4.514413264735 +Exc = -4.504866800453 +Esc = -12.498677095061 +Entropy = -0.002505830917 +dE = 0.000e+00, dEband = 3.444e-04 +rank = 0, Calculating/Estimating energy took 0.020 ms, Etot = -8.984511408, dEtot = 2.359e-04, dEband = 3.444e-04 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0540024148490, which took 0.003 ms + +iter_count = 36, r_2norm = 5.480e-06, tol*||rhs|| = 1.406e-05 + +Anderson update took 0.270 ms, out of which F'*F took 0.112 ms; b-Ax took 0.692 ms, out of which Lap took 0.673 ms +rank = 0, Mixing (+ precond) took 1.232 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00003022607449, int_rho = 12.00003022607448, int_b + int_rho = -1.421e-14, checking this took 0.003 ms +2-norm of RHS = 39.1028502805637, which took 0.004 ms + +iter_count = 36, r_2norm = 7.309e-05, tol*||rhs|| = 3.910e-04 + +Anderson update took 0.324 ms, out of which F'*F took 0.250 ms; b-Ax took 0.862 ms, out of which Lap took 0.844 ms +Solving Poisson took 1.345 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.006 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.004 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.042 ms + +This SCF took 6.973 ms, scf error = 5.630e-02 +------------- +SCF iter 7 +------------- + + Chebfilt 7, in Chebyshev filtering, lambda_cutoff = 0.540188, lowerbound = -0.224057, upperbound = 42.676113 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 2.951 ms +rank = 0, Distribute orbital to block cyclic format took 0.048 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.025 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.090 ms +rank = 0, finding HY took 0.156 ms +rank = 0, distributing HY into block cyclic form took 0.042 ms +rank = 0, finding Y'*HY took 0.026 ms +Rank 0, Project_Hamiltonian used 0.360 ms +Total time for projection: 0.361 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.021 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.045 ms +rank = 0, Solve_Generalized_EigenProblem used 0.076 ms + first calculated eigval = -0.223984168026296 + last calculated eigval = 0.438591911488836 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22398416802630 +lambda[ 2] = 0.08662645343402 +lambda[ 3] = 0.09174437027107 +lambda[ 4] = 0.10275188890676 +lambda[ 5] = 0.14497331549303 +lambda[ 6] = 0.14750475770675 +lambda[ 7] = 0.14869319914949 +lambda[ 8] = 0.39011267979621 +lambda[ 9] = 0.39829774866452 +lambda[ 10] = 0.40350535149821 +lambda[ 11] = 0.43111496837296 +lambda[ 12] = 0.43859191148884 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.078 ms +rank = 0, subspace rotation using ScaLAPACK took 0.024 ms +rank = 0, Distributing orbital back into band + domain format took 0.037 ms +rank = 0, Subspace_Rotation used 0.076 ms + +Total time for subspace rotation: 0.077 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.003 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.148169008789 calculate fermi energy took 0.006 ms +rank = 0, --- Calculate rho: sum over local bands took 0.005 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.007 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.002 ms +rank = 0, Calculating density and magnetization took 3.740 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.005 ms +rank = 0, Transfering density and magnetization took 0.006 ms +Etot = -8.984477258165 +Eband = 0.700275688731 +E1 = 2.866823573453 +E2 = 0.059653195569 +E3 = -4.514867847636 +Exc = -4.505380598389 +Esc = -12.498677095061 +Entropy = -0.002733478966 +dE = 0.000e+00, dEband = 2.705e-04 +rank = 0, Calculating/Estimating energy took 0.020 ms, Etot = -8.984477258, dEtot = 8.538e-06, dEband = 2.705e-04 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0193091958954, which took 0.003 ms + +iter_count = 36, r_2norm = 2.368e-06, tol*||rhs|| = 5.027e-06 + +Anderson update took 0.210 ms, out of which F'*F took 0.114 ms; b-Ax took 0.795 ms, out of which Lap took 0.776 ms +rank = 0, Mixing (+ precond) took 1.398 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00003022607449, int_rho = 12.00003022607448, int_b + int_rho = -1.421e-14, checking this took 0.003 ms +2-norm of RHS = 39.1025317808827, which took 0.004 ms + +iter_count = 30, r_2norm = 2.041e-04, tol*||rhs|| = 3.910e-04 + +Anderson update took 0.471 ms, out of which F'*F took 0.236 ms; b-Ax took 0.740 ms, out of which Lap took 0.725 ms +Solving Poisson took 1.380 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.006 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.005 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.024 ms + +This SCF took 6.872 ms, scf error = 5.607e-02 +------------- +SCF iter 8 +------------- + + Chebfilt 8, in Chebyshev filtering, lambda_cutoff = 0.538592, lowerbound = -0.223984, upperbound = 42.676113 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 3.294 ms +rank = 0, Distribute orbital to block cyclic format took 0.087 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.027 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.126 ms +rank = 0, finding HY took 0.174 ms +rank = 0, distributing HY into block cyclic form took 0.058 ms +rank = 0, finding Y'*HY took 0.024 ms +Rank 0, Project_Hamiltonian used 0.400 ms +Total time for projection: 0.401 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.029 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.052 ms +rank = 0, Solve_Generalized_EigenProblem used 0.106 ms + first calculated eigval = -0.223928235671590 + last calculated eigval = 0.437107674773051 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22392823567159 +lambda[ 2] = 0.08671773219866 +lambda[ 3] = 0.09175548329821 +lambda[ 4] = 0.10275924152435 +lambda[ 5] = 0.14549709978407 +lambda[ 6] = 0.14708565874409 +lambda[ 7] = 0.14870505999031 +lambda[ 8] = 0.39013697001629 +lambda[ 9] = 0.39834961597618 +lambda[ 10] = 0.40314796251602 +lambda[ 11] = 0.43092294175925 +lambda[ 12] = 0.43710767477305 +==subpsace eigenproblem: bcast eigvals took 0.001 ms +Total time for solving subspace eigenvalue problem: 0.110 ms +rank = 0, subspace rotation using ScaLAPACK took 0.026 ms +rank = 0, Distributing orbital back into band + domain format took 0.054 ms +rank = 0, Subspace_Rotation used 0.084 ms + +Total time for subspace rotation: 0.085 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.003 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.148041252244 calculate fermi energy took 0.011 ms +rank = 0, --- Calculate rho: sum over local bands took 0.005 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.010 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.005 ms +rank = 0, Calculating density and magnetization took 4.000 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.007 ms +rank = 0, Transfering density and magnetization took 0.012 ms +Etot = -8.984201359298 +Eband = 0.701058255155 +E1 = 2.866392477290 +E2 = 0.059712106600 +E3 = -4.514954682996 +Exc = -4.505452350188 +Esc = -12.498677095061 +Entropy = -0.002765222891 +dE = 0.000e+00, dEband = 1.956e-04 +rank = 0, Calculating/Estimating energy took 0.022 ms, Etot = -8.984201359, dEtot = 6.897e-05, dEband = 1.956e-04 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0124880465120, which took 0.003 ms + +iter_count = 36, r_2norm = 1.060e-06, tol*||rhs|| = 3.251e-06 + +Anderson update took 0.223 ms, out of which F'*F took 0.128 ms; b-Ax took 0.799 ms, out of which Lap took 0.781 ms +rank = 0, Mixing (+ precond) took 1.322 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00003022607449, int_rho = 12.00003022607447, int_b + int_rho = -2.132e-14, checking this took 0.002 ms +2-norm of RHS = 39.1009895579573, which took 0.003 ms + +iter_count = 24, r_2norm = 3.017e-04, tol*||rhs|| = 3.910e-04 + +Anderson update took 0.147 ms, out of which F'*F took 0.076 ms; b-Ax took 0.678 ms, out of which Lap took 0.667 ms +Solving Poisson took 0.942 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.006 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.004 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.021 ms + +This SCF took 6.543 ms, scf error = 1.090e-02 +------------- +SCF iter 9 +------------- + + Chebfilt 9, in Chebyshev filtering, lambda_cutoff = 0.537108, lowerbound = -0.223928, upperbound = 42.676113 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 3.359 ms +rank = 0, Distribute orbital to block cyclic format took 0.045 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.025 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.080 ms +rank = 0, finding HY took 0.173 ms +rank = 0, distributing HY into block cyclic form took 0.035 ms +rank = 0, finding Y'*HY took 0.023 ms +Rank 0, Project_Hamiltonian used 0.329 ms +Total time for projection: 0.330 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.023 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.042 ms +rank = 0, Solve_Generalized_EigenProblem used 0.075 ms + first calculated eigval = -0.223926596493294 + last calculated eigval = 0.435854606771513 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22392659649329 +lambda[ 2] = 0.08671855166777 +lambda[ 3] = 0.09175866965471 +lambda[ 4] = 0.10278715413725 +lambda[ 5] = 0.14551127921699 +lambda[ 6] = 0.14706583559753 +lambda[ 7] = 0.14870632720964 +lambda[ 8] = 0.39014912286054 +lambda[ 9] = 0.39831728923932 +lambda[ 10] = 0.40299182107708 +lambda[ 11] = 0.43053495603742 +lambda[ 12] = 0.43585460677151 +==subpsace eigenproblem: bcast eigvals took 0.001 ms +Total time for solving subspace eigenvalue problem: 0.077 ms +rank = 0, subspace rotation using ScaLAPACK took 0.020 ms +rank = 0, Distributing orbital back into band + domain format took 0.075 ms +rank = 0, Subspace_Rotation used 0.109 ms + +Total time for subspace rotation: 0.110 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.148035532537 calculate fermi energy took 0.005 ms +rank = 0, --- Calculate rho: sum over local bands took 0.005 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.008 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.004 ms +rank = 0, Calculating density and magnetization took 3.931 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.005 ms +rank = 0, Transfering density and magnetization took 0.012 ms +Etot = -8.984190327451 +Eband = 0.701122326424 +E1 = 2.866181479247 +E2 = 0.059556027729 +E3 = -4.515095642340 +Exc = -4.505592744345 +Esc = -12.498677095061 +Entropy = -0.002763908328 +dE = 0.000e+00, dEband = 1.602e-05 +rank = 0, Calculating/Estimating energy took 0.020 ms, Etot = -8.984190327, dEtot = 2.758e-06, dEband = 1.602e-05 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0069350711584, which took 0.003 ms + +iter_count = 36, r_2norm = 6.514e-07, tol*||rhs|| = 1.805e-06 + +Anderson update took 0.208 ms, out of which F'*F took 0.264 ms; b-Ax took 1.006 ms, out of which Lap took 0.987 ms +rank = 0, Mixing (+ precond) took 1.454 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00003022607449, int_rho = 12.00003022607447, int_b + int_rho = -1.776e-14, checking this took 0.002 ms +2-norm of RHS = 39.1006969601886, which took 0.004 ms + +iter_count = 24, r_2norm = 3.195e-04, tol*||rhs|| = 3.910e-04 + +Anderson update took 0.141 ms, out of which F'*F took 0.082 ms; b-Ax took 0.495 ms, out of which Lap took 0.483 ms +Solving Poisson took 0.850 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.006 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.003 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.025 ms + +This SCF took 6.581 ms, scf error = 7.564e-03 +------------- +SCF iter 10 +------------- + + Chebfilt 10, in Chebyshev filtering, lambda_cutoff = 0.535855, lowerbound = -0.223927, upperbound = 42.676113 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 2.976 ms +rank = 0, Distribute orbital to block cyclic format took 0.048 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.026 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.083 ms +rank = 0, finding HY took 0.155 ms +rank = 0, distributing HY into block cyclic form took 0.039 ms +rank = 0, finding Y'*HY took 0.023 ms +Rank 0, Project_Hamiltonian used 0.311 ms +Total time for projection: 0.312 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.020 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.041 ms +rank = 0, Solve_Generalized_EigenProblem used 0.073 ms + first calculated eigval = -0.223898843854696 + last calculated eigval = 0.434829388935343 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22389884385470 +lambda[ 2] = 0.08673805300463 +lambda[ 3] = 0.09179057613022 +lambda[ 4] = 0.10280018438231 +lambda[ 5] = 0.14556437539207 +lambda[ 6] = 0.14713048227923 +lambda[ 7] = 0.14865787087048 +lambda[ 8] = 0.39011440694933 +lambda[ 9] = 0.39830597635747 +lambda[ 10] = 0.40291917495621 +lambda[ 11] = 0.43029536525246 +lambda[ 12] = 0.43482938893534 +==subpsace eigenproblem: bcast eigvals took 0.001 ms +Total time for solving subspace eigenvalue problem: 0.075 ms +rank = 0, subspace rotation using ScaLAPACK took 0.021 ms +rank = 0, Distributing orbital back into band + domain format took 0.028 ms +rank = 0, Subspace_Rotation used 0.052 ms + +Total time for subspace rotation: 0.052 ms +collect_all_lambda took: 0.000 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.148046371432 calculate fermi energy took 0.005 ms +rank = 0, --- Calculate rho: sum over local bands took 0.005 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.054 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.005 ms +rank = 0, Calculating density and magnetization took 3.517 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.005 ms +rank = 0, Transfering density and magnetization took 0.006 ms +Etot = -8.984209970739 +Eband = 0.701520279662 +E1 = 2.865897682011 +E2 = 0.059660621493 +E3 = -4.515302845395 +Exc = -4.505776289462 +Esc = -12.498677095061 +Entropy = -0.002816771792 +dE = 0.000e+00, dEband = 9.949e-05 +rank = 0, Calculating/Estimating energy took 0.026 ms, Etot = -8.984209971, dEtot = 4.911e-06, dEband = 9.949e-05 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0016235716669, which took 0.003 ms + +iter_count = 36, r_2norm = 2.925e-07, tol*||rhs|| = 4.227e-07 + +Anderson update took 0.210 ms, out of which F'*F took 0.114 ms; b-Ax took 0.929 ms, out of which Lap took 0.910 ms +rank = 0, Mixing (+ precond) took 1.381 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00003022607449, int_rho = 12.00003022607447, int_b + int_rho = -1.954e-14, checking this took 0.002 ms +2-norm of RHS = 39.0997130281466, which took 0.003 ms + +iter_count = 24, r_2norm = 3.000e-04, tol*||rhs|| = 3.910e-04 + +Anderson update took 0.153 ms, out of which F'*F took 0.094 ms; b-Ax took 0.543 ms, out of which Lap took 0.531 ms +Solving Poisson took 0.862 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.006 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.003 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.029 ms + +This SCF took 6.055 ms, scf error = 1.892e-02 +------------- +SCF iter 11 +------------- + + Chebfilt 11, in Chebyshev filtering, lambda_cutoff = 0.534829, lowerbound = -0.223899, upperbound = 42.676113 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 3.301 ms +rank = 0, Distribute orbital to block cyclic format took 0.052 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.026 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.093 ms +rank = 0, finding HY took 0.174 ms +rank = 0, distributing HY into block cyclic form took 0.042 ms +rank = 0, finding Y'*HY took 0.023 ms +Rank 0, Project_Hamiltonian used 0.351 ms +Total time for projection: 0.352 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.044 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.045 ms +rank = 0, Solve_Generalized_EigenProblem used 0.098 ms + first calculated eigval = -0.223900715885045 + last calculated eigval = 0.433902158715560 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22390071588505 +lambda[ 2] = 0.08673278538211 +lambda[ 3] = 0.09178785949895 +lambda[ 4] = 0.10280788310636 +lambda[ 5] = 0.14557054289172 +lambda[ 6] = 0.14709195818462 +lambda[ 7] = 0.14868364118221 +lambda[ 8] = 0.39013190680364 +lambda[ 9] = 0.39830051994950 +lambda[ 10] = 0.40286000898274 +lambda[ 11] = 0.42996108262634 +lambda[ 12] = 0.43390215871556 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.100 ms +rank = 0, subspace rotation using ScaLAPACK took 0.020 ms +rank = 0, Distributing orbital back into band + domain format took 0.029 ms +rank = 0, Subspace_Rotation used 0.073 ms + +Total time for subspace rotation: 0.074 ms +collect_all_lambda took: 0.000 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.148043395115 calculate fermi energy took 0.005 ms +rank = 0, --- Calculate rho: sum over local bands took 0.005 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.007 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.005 ms +rank = 0, Calculating density and magnetization took 3.886 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.004 ms +rank = 0, Transfering density and magnetization took 0.005 ms +Etot = -8.984186696201 +Eband = 0.701469657224 +E1 = 2.865835559933 +E2 = 0.059530932387 +E3 = -4.515305462682 +Exc = -4.505791884442 +Esc = -12.498677095061 +Entropy = -0.002797464151 +dE = 0.000e+00, dEband = 1.266e-05 +rank = 0, Calculating/Estimating energy took 0.020 ms, Etot = -8.984186696, dEtot = 5.819e-06, dEband = 1.266e-05 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0004378598238, which took 0.003 ms + +iter_count = 36, r_2norm = 7.168e-08, tol*||rhs|| = 1.140e-07 + +Anderson update took 0.205 ms, out of which F'*F took 0.218 ms; b-Ax took 0.849 ms, out of which Lap took 0.830 ms +rank = 0, Mixing (+ precond) took 1.371 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00003022607449, int_rho = 12.00003022607447, int_b + int_rho = -1.599e-14, checking this took 0.002 ms +2-norm of RHS = 39.0995055809029, which took 0.003 ms + +iter_count = 12, r_2norm = 2.369e-04, tol*||rhs|| = 3.910e-04 + +Anderson update took 0.066 ms, out of which F'*F took 0.038 ms; b-Ax took 0.232 ms, out of which Lap took 0.227 ms +Solving Poisson took 0.370 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.008 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.004 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.068 ms + +This SCF took 5.953 ms, scf error = 1.214e-03 +------------- +SCF iter 12 +------------- + + Chebfilt 12, in Chebyshev filtering, lambda_cutoff = 0.533902, lowerbound = -0.223901, upperbound = 42.676113 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 3.436 ms +rank = 0, Distribute orbital to block cyclic format took 0.045 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.025 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.083 ms +rank = 0, finding HY took 0.172 ms +rank = 0, distributing HY into block cyclic form took 0.053 ms +rank = 0, finding Y'*HY took 0.023 ms +Rank 0, Project_Hamiltonian used 0.345 ms +Total time for projection: 0.346 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.019 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.042 ms +rank = 0, Solve_Generalized_EigenProblem used 0.071 ms + first calculated eigval = -0.223900927406762 + last calculated eigval = 0.433115281635021 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.22390092740676 +lambda[ 2] = 0.08673419898062 +lambda[ 3] = 0.09178654529712 +lambda[ 4] = 0.10280829896967 +lambda[ 5] = 0.14556983420272 +lambda[ 6] = 0.14708676279955 +lambda[ 7] = 0.14868762121701 +lambda[ 8] = 0.39012943513076 +lambda[ 9] = 0.39829254664233 +lambda[ 10] = 0.40283585631153 +lambda[ 11] = 0.42969941971134 +lambda[ 12] = 0.43311528163502 +==subpsace eigenproblem: bcast eigvals took 0.001 ms +Total time for solving subspace eigenvalue problem: 0.073 ms +rank = 0, subspace rotation using ScaLAPACK took 0.020 ms +rank = 0, Distributing orbital back into band + domain format took 0.034 ms +rank = 0, Subspace_Rotation used 0.089 ms + +Total time for subspace rotation: 0.090 ms +collect_all_lambda took: 0.000 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.148043032100 calculate fermi energy took 0.005 ms +rank = 0, --- Calculate rho: sum over local bands took 0.005 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.007 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.005 ms +rank = 0, Calculating density and magnetization took 4.012 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.004 ms +rank = 0, Transfering density and magnetization took 0.005 ms +Etot = -8.984187454249 +Eband = 0.701460691709 +E1 = 2.865820939752 +E2 = 0.059507995129 +E3 = -4.515298787581 +Exc = -4.505788651285 +Esc = -12.498677095061 +Entropy = -0.002794131815 +dE = 0.000e+00, dEband = 2.241e-06 +rank = 0, Calculating/Estimating energy took 0.019 ms, Etot = -8.984187454, dEtot = 1.895e-07, dEband = 2.241e-06 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0000927825533, which took 0.003 ms + +iter_count = 36, r_2norm = 1.484e-08, tol*||rhs|| = 2.415e-08 + +Anderson update took 0.213 ms, out of which F'*F took 0.111 ms; b-Ax took 1.006 ms, out of which Lap took 0.987 ms +rank = 0, Mixing (+ precond) took 1.492 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -12.00003022607449, int_rho = 12.00003022607447, int_b + int_rho = -1.776e-14, checking this took 0.002 ms +2-norm of RHS = 39.0994497887371, which took 0.003 ms + +iter_count = 6, r_2norm = 2.159e-04, tol*||rhs|| = 3.910e-04 + +Anderson update took 0.033 ms, out of which F'*F took 0.019 ms; b-Ax took 0.117 ms, out of which Lap took 0.114 ms +Solving Poisson took 0.306 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.005 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.004 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.023 ms + +This SCF took 6.091 ms, scf error = 1.233e-04 +The last 12 occupations of kpoints #1 are (Nelectron = 12): +lambda[ 1] = -0.22390092740676, occ[ 1] = 2.00000000000000 +lambda[ 2] = 0.08673419898062, occ[ 2] = 2.00000000000000 +lambda[ 3] = 0.09178654529712, occ[ 3] = 2.00000000000000 +lambda[ 4] = 0.10280829896967, occ[ 4] = 2.00000000000000 +lambda[ 5] = 0.14556983420272, occ[ 5] = 1.86214052958997 +lambda[ 6] = 0.14708676279955, occ[ 6] = 1.46469012956754 +lambda[ 7] = 0.14868762121701, occ[ 7] = 0.67319956692306 +lambda[ 8] = 0.39012943513076, occ[ 8] = 0.00000000000000 +lambda[ 9] = 0.39829254664233, occ[ 9] = 0.00000000000000 +lambda[ 10] = 0.40283585631153, occ[ 10] = 0.00000000000000 +lambda[ 11] = 0.42969941971134, occ[ 11] = 0.00000000000000 +lambda[ 12] = 0.43311528163502, occ[ 12] = 0.00000000000000 + +k = [0.000, 0.000, 0.000] +Occupation of state 11 (90%) = 0.000000000000000. +Occupation of state 12 (100%) = 0.000000000000000. +Start calculating local components of forces ... +time for sorting and interpolate pseudopotential: 0.309 ms, time for Allreduce/Reduce: 0.003 ms +Time for calculating local force components: 2.949 ms +Start Calculating nonlocal forces +force_nloc = + 0.02543037563602 -0.05226027063613 0.06751303506812 + 0.06385863097489 0.08273332424651 -0.04594072945105 + -0.06405523031573 -0.06342659891887 0.00368454568744 + -0.03467821038002 0.04494622589852 -0.00354936394429 +force_loc = + -0.00816638001209 0.00123583224480 -0.02071178426851 + -0.01322715729711 -0.00575141403978 0.01376124282136 + 0.01241543940767 0.00551289793104 -0.01368643914635 + 0.01764445890296 -0.01199283017841 0.00087843829958 +Time for calculating nonlocal force components: 0.238 ms +forces_xc: + -0.00338383159265 0.00677912291933 -0.00835224314046 + -0.00742162216248 -0.01009714407680 0.00580835411912 + 0.00726573348925 0.00830166279329 0.00030867410244 + 0.00428575707107 -0.00595174149895 0.00032191748632 +Time for calculating XC forces components: 9.513 ms + Cartesian force = + 0.01388817310084 -0.04425258214314 0.03844009575073 + 0.04321786058486 0.06687749945879 -0.02638004441901 + -0.04436604834926 -0.04961930486568 -0.00970213126490 + -0.01273998533643 0.02699438755002 -0.00235792006682 +Start calculating exchange-correlation components of stress ... +Start calculating NLCC exchange-correlation components of stress ... +time for sorting and interpolate pseudopotential: 0.720 ms, time for Allreduce/Reduce: 0.002 ms +NLCC XC contribution to stress (GPa): + 89.259485048878361 0.190665413153105 0.173910907329797 + 0.190665413153105 88.477011952924300 -0.373154617635278 + 0.173910907329797 -0.373154617635278 88.142401006676039 + +XC contribution to stress (GPa): + 90.236153717003006 0.185112655845956 0.154640238190659 + 0.185112655845956 89.536767630172406 -0.356818886471097 + 0.154640238190659 -0.356818886471097 89.217207484098807 +Time for calculating exchange-correlation stress components: 9.374 ms +Start calculating local components of stress ... +time for sorting and interpolate pseudopotential: 0.675 ms, time for Allreduce/Reduce: 0.001 ms + +Electrostatics contribution to stress (GPa): + 190.228225649955391 -3.369526021274226 -1.277049949851761 + -3.369526021274226 176.968814615048387 4.615156620633432 + -1.277049949851761 4.615156620633432 173.159816223561450 +Time for calculating local stress components: 11.479 ms +Start calculating stress contributions from kinetic and nonlocal psp. + +Non-local contribution to stress (GPa): + -112.615643942813250 -1.368324629314252 -1.026910341757363 + -1.368324629314252 -105.803485015218001 2.388524626984350 + -1.026910341757363 2.388524626984350 -103.513716615763187 + +Kinetic contribution to stress (GPa): + -164.174525366385723 -0.808776837203207 0.161506731837845 + -0.808776837203207 -206.527425172515478 0.761079223523378 + 0.161506731837845 0.761079223523378 -208.566709668109581 +Time for calculating nonlocal+kinetic stress components: 0.657 ms + +Electronic contribution to stress (GPa): + 3.674210057759424 -5.361514831945730 -1.987813321580621 + -5.361514831945730 -45.825327942512672 7.407941584670064 + -1.987813321580621 7.407941584670064 -49.703402576212483 +@Driver mode: single point #8, Total energy: -8.984187 +@Driver mode: total energy in eV unit: -244.472195 +@Driver mode: get raw header STATUS +@Driver mode: Sending message to socket: HAVEDATA ### +@Driver mode: get raw header GETFORCE +SPARC's electronic stress information is (Ha/Bohr^3): 0.000125 -0.000182 -0.000068 -0.001558 0.000252 -0.001689 +Virial matrix is (Ha): -0.051096 0.074560 0.027644 + 0.074560 0.637272 -0.103019 + 0.027644 -0.103019 0.691203 +@Driver mode: Sending message to socket: FORCEREADY ### +@Driver mode: get raw header STATUS T?Е +@Driver mode: Sending message to socket: READY ### +@Driver mode: get raw header POSDATA +Starting socket communication +Received from socket the following position data: +natoms: 4 +cell: 7.347255 0.000000 0.000000 + 0.000000 7.347255 0.000000 + 0.000000 0.000000 7.347255 +inverse cell 0.136105 0.000000 0.000000 + 0.000000 0.136105 0.000000 + 0.000000 0.000000 0.136105 + + +CELL_TYP: 0 + +[k1_red,k2_red,k3_red] = 0.0000 0.0000 0.0000 +After symmetry reduction, Nkpts_sym = 1 +k1[ 0]: 0.0000, k2[ 0]: 0.0000, k3[ 0]: 0.0000, kptwt[ 0]: 1.000 +Rbmax_x = 14.898170, Rbmax_y = 14.898170, Rbmax_z = 14.898170 +rlen_ex = 79507, nxp = 43, nyp = 43, nzp = 43 +time spent on qsort: 0.076 ms. +time spent on vectorized spline interp: 0.251 ms. +Z = 3,rb_x = 8.429085,rb_y = 8.429085,rb_z = 8.429085,error = 6.789E-10,Bint = -3.0000000006789 +Z = 3,rb_x = 5.194543,rb_y = 5.194543,rb_z = 5.194543,error = 1.264E-05,Bint = -3.0000126360428 +Z = 3,rb_x = 6.811814,rb_y = 6.811814,rb_z = 6.811814,error = 1.533E-06,Bint = -3.0000015329947 +Z = 3,rb_x = 7.620449,rb_y = 7.620449,rb_z = 7.620449,error = 4.973E-08,Bint = -3.0000000497315 +Z = 3,rb_x = 7.216132,rb_y = 7.216132,rb_z = 7.216132,error = 2.706E-07,Bint = -2.9999997294422 +dx = 0.489817, dy = 0.489817, dz = 0.489817, Ncube_x = 15, Ncube_y = 15, Ncube_z = 15 +ityp = 0, converged in 5 iters, err_cur = 2.71E-07, TOL = 1.00E-06, rb = {7.216132, 7.216132, 7.216132}, after proj to grid rb = {7.347255, 7.347255, 7.347255} +time for finding rb using bisection: 0.229 ms. +SocketSCFCOUNT is 10 +Start ground-state calculation. + +Computing nearest neighbor distance (4.837 Bohr) takes 0.001 ms +Calculating electron density ... +Finding atoms that influence the local process domain ... + +Finding influencing atoms took 0.004 ms +Calculating pseudocharge density ... +the global sum of int_b = -11.9999999249855, sum_int_rho = 11.6708615129737 +PosCharge = 11.999999924986, NegCharge = -11.670861512974, scal_fac = 1.028201723724 +After scaling, int_rho = 11.9999999249855, PosCharge + NegCharge - NetCharge = 1.066e-14 +--Calculate Vref took 0.637 ms +--Calculate rho_guess took 2.881 ms + + integral of b = -11.9999999249855, + int{b} + Nelectron + NetCharge = 7.501e-08, + Esc = -12.4986954110861, + MPI_Allreduce took 0.011 ms + +Calculating b & b_ref took 7.129 ms +Finding atoms that has nonlocal influence on the local process domain ... +rank = 0, time for nonlocal influencing atoms: 0.020 ms + +Finding nonlocal influencing atoms in psi-domain took 0.032 ms +Calculate nonlocal projectors ... +rank = 0, Time for spherical harmonics: 0.022 ms + +Calculating nonlocal projectors in psi-domain took 0.107 ms +Finding atoms that has nonlocal influence on the local process domain ... +rank = 0, time for nonlocal influencing atoms: 0.012 ms + +Finding nonlocal influencing atoms in kptcomm_topo took 0.021 ms +Calculate nonlocal projectors ... +rank = 0, Time for spherical harmonics: 0.014 ms + +Calculating nonlocal projectors in kptcomm_topo took 0.042 ms +Initializing Kohn-Sham orbitals ... +Initializing electron density ... +Start SCF calculation ... +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -11.99999992498551, int_rho = 11.99999992498552, int_b + int_rho = 7.105e-15, checking this took 0.004 ms +2-norm of RHS = 40.4191646814863, which took 0.003 ms + +iter_count = 54, r_2norm = 2.998e-04, tol*||rhs|| = 4.042e-04 + +Anderson update took 0.541 ms, out of which F'*F took 0.202 ms; b-Ax took 1.232 ms, out of which Lap took 1.176 ms +Solving Poisson took 2.029 ms +rank = 0, XC calculation took 0.220 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.010 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.009 ms +rank = 0, Veff calculation and Bcast (non-blocking) took 0.084 ms +------------- +SCF iter 1 +------------- + +Time for setting up initial guess for Lanczos: 0.018 ms + +Start Lanczos algorithm ... +Wait for veff to be bcasted took 0.000 ms +rank = 0, One H*x took 0.036 ms + Lanczos iter 14, eigmin = -0.258679086, eigmax = 43.029828039, err_eigmin = 2.047e-03, err_eigmax = 6.846e-03, taking 0.609 ms. +rank = 0, Lanczos took 0.618 ms, eigmin = -0.258679086095, eigmax = 43.460126319520 + + Chebfilt 1, in Chebyshev filtering, lambda_cutoff = 0.533115, lowerbound = -0.358679, upperbound = 43.460126 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 3.674 ms +rank = 0, Distribute orbital to block cyclic format took 0.077 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.027 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.113 ms +rank = 0, finding HY took 0.176 ms +rank = 0, distributing HY into block cyclic form took 0.062 ms +rank = 0, finding Y'*HY took 0.024 ms +Rank 0, Project_Hamiltonian used 0.397 ms +Total time for projection: 0.398 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.030 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.056 ms +rank = 0, Solve_Generalized_EigenProblem used 0.112 ms + first calculated eigval = -0.262630490179153 + last calculated eigval = 0.478340845042000 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.26263049017915 +lambda[ 2] = 0.07192822411383 +lambda[ 3] = 0.08785777897045 +lambda[ 4] = 0.09652462571117 +lambda[ 5] = 0.11606437078888 +lambda[ 6] = 0.12823128993439 +lambda[ 7] = 0.14057119814553 +lambda[ 8] = 0.41748166457368 +lambda[ 9] = 0.43712343586519 +lambda[ 10] = 0.46080354039578 +lambda[ 11] = 0.47550727767391 +lambda[ 12] = 0.47834084504200 +==subpsace eigenproblem: bcast eigvals took 0.001 ms +Total time for solving subspace eigenvalue problem: 0.148 ms +rank = 0, subspace rotation using ScaLAPACK took 0.025 ms +rank = 0, Distributing orbital back into band + domain format took 0.035 ms +rank = 0, Subspace_Rotation used 0.062 ms + +Total time for subspace rotation: 0.063 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.003 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.134401233527 calculate fermi energy took 0.006 ms +rank = 0, --- Calculate rho: sum over local bands took 0.005 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.008 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.005 ms +rank = 0, Calculating density and magnetization took 5.012 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.005 ms +rank = 0, Transfering density and magnetization took 0.006 ms +Etot = -9.506310166255 +Eband = 0.475988845715 +E1 = 2.874444291724 +E2 = 0.375639606365 +E3 = -4.557029297178 +Exc = -4.539394585170 +Esc = -12.498695411086 +Entropy = -0.000042998251 +dE = 0.000e+00, dEband = 5.637e-02 +rank = 0, Calculating/Estimating energy took 0.020 ms, Etot = -9.506310166, dEtot = 1.305e-01, dEband = 5.637e-02 +Start applying Kerker preconditioner ... +2-norm of RHS = 1.9708962694871, which took 0.003 ms + +iter_count = 30, r_2norm = 4.374e-04, tol*||rhs|| = 5.131e-04 + +Anderson update took 0.186 ms, out of which F'*F took 0.143 ms; b-Ax took 0.715 ms, out of which Lap took 0.697 ms +rank = 0, Mixing (+ precond) took 1.206 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -11.99999992498551, int_rho = 11.99999992498551, int_b + int_rho = -7.105e-15, checking this took 0.002 ms +2-norm of RHS = 40.2311485731380, which took 0.003 ms + +iter_count = 54, r_2norm = 1.355e-04, tol*||rhs|| = 4.023e-04 + +Anderson update took 0.318 ms, out of which F'*F took 0.167 ms; b-Ax took 1.176 ms, out of which Lap took 1.148 ms +Solving Poisson took 1.723 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.006 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.004 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.066 ms + +This SCF took 8.299 ms, scf error = 6.365e-01 +------------- +SCF iter 2 +------------- + + Chebfilt 2, in Chebyshev filtering, lambda_cutoff = 0.578341, lowerbound = -0.262630, upperbound = 43.460126 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 3.039 ms +rank = 0, Distribute orbital to block cyclic format took 0.141 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.026 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.184 ms +rank = 0, finding HY took 0.160 ms +rank = 0, distributing HY into block cyclic form took 0.045 ms +rank = 0, finding Y'*HY took 0.023 ms +Rank 0, Project_Hamiltonian used 0.431 ms +Total time for projection: 0.432 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.025 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.066 ms +rank = 0, Solve_Generalized_EigenProblem used 0.100 ms + first calculated eigval = -0.217050777855065 + last calculated eigval = 0.460819793933073 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.21705077785506 +lambda[ 2] = 0.10006533186243 +lambda[ 3] = 0.10220994182465 +lambda[ 4] = 0.11271212959741 +lambda[ 5] = 0.15184294839830 +lambda[ 6] = 0.16522638541496 +lambda[ 7] = 0.17073437924161 +lambda[ 8] = 0.40933919165126 +lambda[ 9] = 0.41523173329378 +lambda[ 10] = 0.42582159359248 +lambda[ 11] = 0.45099716301221 +lambda[ 12] = 0.46081979393307 +==subpsace eigenproblem: bcast eigvals took 0.001 ms +Total time for solving subspace eigenvalue problem: 0.102 ms +rank = 0, subspace rotation using ScaLAPACK took 0.024 ms +rank = 0, Distributing orbital back into band + domain format took 0.036 ms +rank = 0, Subspace_Rotation used 0.109 ms + +Total time for subspace rotation: 0.110 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.167980382371 calculate fermi energy took 0.005 ms +rank = 0, --- Calculate rho: sum over local bands took 0.005 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.008 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.004 ms +rank = 0, Calculating density and magnetization took 3.767 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.005 ms +rank = 0, Transfering density and magnetization took 0.006 ms +Etot = -9.034968761446 +Eband = 0.830587077812 +E1 = 2.800918137517 +E2 = 0.183063130798 +E3 = -4.524065506465 +Exc = -4.508001985796 +Esc = -12.498695411086 +Entropy = -0.000778955559 +dE = 0.000e+00, dEband = 8.865e-02 +rank = 0, Calculating/Estimating energy took 0.020 ms, Etot = -9.034968761, dEtot = 1.178e-01, dEband = 8.865e-02 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.8831194517260, which took 0.003 ms + +iter_count = 36, r_2norm = 8.035e-05, tol*||rhs|| = 2.299e-04 + +Anderson update took 0.550 ms, out of which F'*F took 0.344 ms; b-Ax took 2.439 ms, out of which Lap took 2.411 ms +rank = 0, Mixing (+ precond) took 3.461 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -11.99999992498551, int_rho = 11.99999992498550, int_b + int_rho = -1.066e-14, checking this took 0.002 ms +2-norm of RHS = 40.0859644564277, which took 0.046 ms + +iter_count = 42, r_2norm = 2.652e-04, tol*||rhs|| = 4.009e-04 + +Anderson update took 0.302 ms, out of which F'*F took 0.449 ms; b-Ax took 1.344 ms, out of which Lap took 1.322 ms +Solving Poisson took 1.938 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.008 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.009 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.033 ms + +This SCF took 9.466 ms, scf error = 2.671e-01 +------------- +SCF iter 3 +------------- + + Chebfilt 3, in Chebyshev filtering, lambda_cutoff = 0.560820, lowerbound = -0.217051, upperbound = 43.460126 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 3.163 ms +rank = 0, Distribute orbital to block cyclic format took 0.077 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.027 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.117 ms +rank = 0, finding HY took 0.176 ms +rank = 0, distributing HY into block cyclic form took 0.056 ms +rank = 0, finding Y'*HY took 0.024 ms +Rank 0, Project_Hamiltonian used 0.397 ms +Total time for projection: 0.398 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.028 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.068 ms +rank = 0, Solve_Generalized_EigenProblem used 0.109 ms + first calculated eigval = -0.217653483042290 + last calculated eigval = 0.458041661276220 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.21765348304229 +lambda[ 2] = 0.10208960359702 +lambda[ 3] = 0.10294453482833 +lambda[ 4] = 0.10713619244928 +lambda[ 5] = 0.15287243536009 +lambda[ 6] = 0.16480781211153 +lambda[ 7] = 0.16729110232389 +lambda[ 8] = 0.40843056590688 +lambda[ 9] = 0.41076413428139 +lambda[ 10] = 0.41865381333144 +lambda[ 11] = 0.45288730661381 +lambda[ 12] = 0.45804166127622 +==subpsace eigenproblem: bcast eigvals took 0.001 ms +Total time for solving subspace eigenvalue problem: 0.112 ms +rank = 0, subspace rotation using ScaLAPACK took 0.021 ms +rank = 0, Distributing orbital back into band + domain format took 0.028 ms +rank = 0, Subspace_Rotation used 0.056 ms + +Total time for subspace rotation: 0.057 ms +collect_all_lambda took: 0.000 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.166049459795 calculate fermi energy took 0.005 ms +rank = 0, --- Calculate rho: sum over local bands took 0.016 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.011 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.005 ms +rank = 0, Calculating density and magnetization took 3.800 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.005 ms +rank = 0, Transfering density and magnetization took 0.006 ms +Etot = -9.024495415907 +Eband = 0.825452085603 +E1 = 2.802828869013 +E2 = 0.164903288198 +E3 = -4.509976396281 +Exc = -4.497185913067 +Esc = -12.498695411086 +Entropy = -0.001968154453 +dE = 0.000e+00, dEband = 1.284e-03 +rank = 0, Calculating/Estimating energy took 0.020 ms, Etot = -9.024495416, dEtot = 2.618e-03, dEband = 1.284e-03 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.4440133489119, which took 0.003 ms + +iter_count = 36, r_2norm = 3.583e-05, tol*||rhs|| = 1.156e-04 + +Anderson update took 0.208 ms, out of which F'*F took 0.131 ms; b-Ax took 0.869 ms, out of which Lap took 0.850 ms +rank = 0, Mixing (+ precond) took 1.357 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -11.99999992498551, int_rho = 11.99999992498551, int_b + int_rho = -7.105e-15, checking this took 0.002 ms +2-norm of RHS = 40.0294653287328, which took 0.003 ms + +iter_count = 42, r_2norm = 1.027e-04, tol*||rhs|| = 4.003e-04 + +Anderson update took 0.395 ms, out of which F'*F took 0.275 ms; b-Ax took 1.054 ms, out of which Lap took 1.031 ms +Solving Poisson took 1.619 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.006 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.004 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.022 ms + +This SCF took 7.078 ms, scf error = 1.854e-01 +------------- +SCF iter 4 +------------- + + Chebfilt 4, in Chebyshev filtering, lambda_cutoff = 0.558042, lowerbound = -0.217653, upperbound = 43.460126 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 3.053 ms +rank = 0, Distribute orbital to block cyclic format took 0.061 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.027 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.098 ms +rank = 0, finding HY took 0.157 ms +rank = 0, distributing HY into block cyclic form took 0.046 ms +rank = 0, finding Y'*HY took 0.023 ms +Rank 0, Project_Hamiltonian used 0.332 ms +Total time for projection: 0.333 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.027 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.047 ms +rank = 0, Solve_Generalized_EigenProblem used 0.076 ms + first calculated eigval = -0.217671538207443 + last calculated eigval = 0.454961024682622 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.21767153820744 +lambda[ 2] = 0.10203318015855 +lambda[ 3] = 0.10382075767273 +lambda[ 4] = 0.10599141113315 +lambda[ 5] = 0.15929867401113 +lambda[ 6] = 0.16026082873778 +lambda[ 7] = 0.16512354393279 +lambda[ 8] = 0.40864619371907 +lambda[ 9] = 0.40975194737211 +lambda[ 10] = 0.41716101839647 +lambda[ 11] = 0.44977866812049 +lambda[ 12] = 0.45496102468262 +==subpsace eigenproblem: bcast eigvals took 0.001 ms +Total time for solving subspace eigenvalue problem: 0.078 ms +rank = 0, subspace rotation using ScaLAPACK took 0.020 ms +rank = 0, Distributing orbital back into band + domain format took 0.028 ms +rank = 0, Subspace_Rotation used 0.051 ms + +Total time for subspace rotation: 0.051 ms +collect_all_lambda took: 0.000 ms +Calculate Efermi locally took: 0.003 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.162856300369 calculate fermi energy took 0.005 ms +rank = 0, --- Calculate rho: sum over local bands took 0.005 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.007 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.005 ms +rank = 0, Calculating density and magnetization took 3.566 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.005 ms +rank = 0, Transfering density and magnetization took 0.006 ms +Etot = -9.016921824236 +Eband = 0.828330046476 +E1 = 2.800729626954 +E2 = 0.157871446061 +E3 = -4.506492883981 +Exc = -4.494712721364 +Esc = -12.498695411086 +Entropy = -0.001194803135 +dE = 0.000e+00, dEband = 7.195e-04 +rank = 0, Calculating/Estimating energy took 0.020 ms, Etot = -9.016921824, dEtot = 1.893e-03, dEband = 7.195e-04 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.3391380421828, which took 0.003 ms + +iter_count = 36, r_2norm = 2.296e-05, tol*||rhs|| = 8.829e-05 + +Anderson update took 0.226 ms, out of which F'*F took 0.116 ms; b-Ax took 0.870 ms, out of which Lap took 0.851 ms +rank = 0, Mixing (+ precond) took 1.350 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -11.99999992498551, int_rho = 11.99999992498550, int_b + int_rho = -1.066e-14, checking this took 0.002 ms +2-norm of RHS = 40.0117092418519, which took 0.003 ms + +iter_count = 36, r_2norm = 1.445e-04, tol*||rhs|| = 4.001e-04 + +Anderson update took 0.237 ms, out of which F'*F took 0.110 ms; b-Ax took 0.748 ms, out of which Lap took 0.730 ms +Solving Poisson took 1.134 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.006 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.004 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.020 ms + +This SCF took 6.307 ms, scf error = 1.685e-01 +------------- +SCF iter 5 +------------- + + Chebfilt 5, in Chebyshev filtering, lambda_cutoff = 0.554961, lowerbound = -0.217672, upperbound = 43.460126 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 3.128 ms +rank = 0, Distribute orbital to block cyclic format took 0.058 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.026 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.093 ms +rank = 0, finding HY took 0.176 ms +rank = 0, distributing HY into block cyclic form took 0.053 ms +rank = 0, finding Y'*HY took 0.024 ms +Rank 0, Project_Hamiltonian used 0.355 ms +Total time for projection: 0.356 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.024 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.043 ms +rank = 0, Solve_Generalized_EigenProblem used 0.079 ms + first calculated eigval = -0.217691289496934 + last calculated eigval = 0.453489955930179 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.21769128949693 +lambda[ 2] = 0.10206818777447 +lambda[ 3] = 0.10395050676126 +lambda[ 4] = 0.10596046272886 +lambda[ 5] = 0.15993038271349 +lambda[ 6] = 0.16141163403162 +lambda[ 7] = 0.16311066261567 +lambda[ 8] = 0.40904903360113 +lambda[ 9] = 0.40993603691096 +lambda[ 10] = 0.41672017467301 +lambda[ 11] = 0.45011227936264 +lambda[ 12] = 0.45348995593018 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.081 ms +rank = 0, subspace rotation using ScaLAPACK took 0.020 ms +rank = 0, Distributing orbital back into band + domain format took 0.028 ms +rank = 0, Subspace_Rotation used 0.059 ms + +Total time for subspace rotation: 0.060 ms +collect_all_lambda took: 0.000 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.162418025544 calculate fermi energy took 0.005 ms +rank = 0, --- Calculate rho: sum over local bands took 0.005 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.008 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.004 ms +rank = 0, Calculating density and magnetization took 3.696 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.050 ms +rank = 0, Transfering density and magnetization took 0.060 ms +Etot = -9.013854709998 +Eband = 0.832566822107 +E1 = 2.799304025740 +E2 = 0.155877990308 +E3 = -4.506314850214 +Exc = -4.494712701292 +Esc = -12.498695411086 +Entropy = -0.002754305372 +dE = 0.000e+00, dEband = 1.059e-03 +rank = 0, Calculating/Estimating energy took 0.026 ms, Etot = -9.013854710, dEtot = 7.668e-04, dEband = 1.059e-03 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.2419343619467, which took 0.003 ms + +iter_count = 36, r_2norm = 1.571e-05, tol*||rhs|| = 6.298e-05 + +Anderson update took 0.219 ms, out of which F'*F took 0.128 ms; b-Ax took 0.755 ms, out of which Lap took 0.736 ms +rank = 0, Mixing (+ precond) took 1.321 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -11.99999992498551, int_rho = 11.99999992498550, int_b + int_rho = -1.066e-14, checking this took 0.002 ms +2-norm of RHS = 39.9957964951768, which took 0.003 ms + +iter_count = 36, r_2norm = 1.497e-04, tol*||rhs|| = 4.000e-04 + +Anderson update took 0.219 ms, out of which F'*F took 0.110 ms; b-Ax took 0.906 ms, out of which Lap took 0.887 ms +Solving Poisson took 1.314 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.006 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.004 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.019 ms + +This SCF took 6.762 ms, scf error = 9.526e-02 +------------- +SCF iter 6 +------------- + + Chebfilt 6, in Chebyshev filtering, lambda_cutoff = 0.553490, lowerbound = -0.217691, upperbound = 43.460126 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 3.299 ms +rank = 0, Distribute orbital to block cyclic format took 0.051 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.025 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.099 ms +rank = 0, finding HY took 0.156 ms +rank = 0, distributing HY into block cyclic form took 0.071 ms +rank = 0, finding Y'*HY took 0.082 ms +Rank 0, Project_Hamiltonian used 0.453 ms +Total time for projection: 0.454 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.021 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.043 ms +rank = 0, Solve_Generalized_EigenProblem used 0.067 ms + first calculated eigval = -0.217691261526901 + last calculated eigval = 0.453837174064142 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.21769126152690 +lambda[ 2] = 0.10183646631307 +lambda[ 3] = 0.10411863160569 +lambda[ 4] = 0.10601817570124 +lambda[ 5] = 0.16040645495121 +lambda[ 6] = 0.16146868440727 +lambda[ 7] = 0.16257922121986 +lambda[ 8] = 0.40900007857165 +lambda[ 9] = 0.40963601630770 +lambda[ 10] = 0.41659511569422 +lambda[ 11] = 0.44984881227594 +lambda[ 12] = 0.45383717406414 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.069 ms +rank = 0, subspace rotation using ScaLAPACK took 0.021 ms +rank = 0, Distributing orbital back into band + domain format took 0.030 ms +rank = 0, Subspace_Rotation used 0.053 ms + +Total time for subspace rotation: 0.054 ms +collect_all_lambda took: 0.000 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.162278070146 calculate fermi energy took 0.005 ms +rank = 0, --- Calculate rho: sum over local bands took 0.005 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.007 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.004 ms +rank = 0, Calculating density and magnetization took 4.013 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.005 ms +rank = 0, Transfering density and magnetization took 0.006 ms +Etot = -9.013163326381 +Eband = 0.833510277166 +E1 = 2.798177175138 +E2 = 0.154434932600 +E3 = -4.506265992878 +Exc = -4.494827666144 +Esc = -12.498695411086 +Entropy = -0.003158761733 +dE = 0.000e+00, dEband = 2.359e-04 +rank = 0, Calculating/Estimating energy took 0.029 ms, Etot = -9.013163326, dEtot = 1.728e-04, dEband = 2.359e-04 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0481238020995, which took 0.003 ms + +iter_count = 36, r_2norm = 6.476e-06, tol*||rhs|| = 1.253e-05 + +Anderson update took 0.293 ms, out of which F'*F took 0.111 ms; b-Ax took 0.746 ms, out of which Lap took 0.726 ms +rank = 0, Mixing (+ precond) took 1.389 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -11.99999992498551, int_rho = 11.99999992498551, int_b + int_rho = -7.105e-15, checking this took 0.002 ms +2-norm of RHS = 39.9773311651351, which took 0.003 ms + +iter_count = 36, r_2norm = 8.864e-05, tol*||rhs|| = 3.998e-04 + +Anderson update took 0.237 ms, out of which F'*F took 0.127 ms; b-Ax took 0.732 ms, out of which Lap took 0.714 ms +Solving Poisson took 1.122 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.006 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.004 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.023 ms + +This SCF took 6.828 ms, scf error = 4.372e-02 +------------- +SCF iter 7 +------------- + + Chebfilt 7, in Chebyshev filtering, lambda_cutoff = 0.553837, lowerbound = -0.217691, upperbound = 43.460126 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 2.972 ms +rank = 0, Distribute orbital to block cyclic format took 0.055 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.026 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.097 ms +rank = 0, finding HY took 0.176 ms +rank = 0, distributing HY into block cyclic form took 0.060 ms +rank = 0, finding Y'*HY took 0.024 ms +Rank 0, Project_Hamiltonian used 0.466 ms +Total time for projection: 0.468 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.026 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.046 ms +rank = 0, Solve_Generalized_EigenProblem used 0.121 ms + first calculated eigval = -0.217698229289490 + last calculated eigval = 0.453390219117317 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.21769822928949 +lambda[ 2] = 0.10165157742666 +lambda[ 3] = 0.10432449731193 +lambda[ 4] = 0.10602169169231 +lambda[ 5] = 0.16044927540181 +lambda[ 6] = 0.16178913966315 +lambda[ 7] = 0.16221386431000 +lambda[ 8] = 0.40902764773080 +lambda[ 9] = 0.40959327357773 +lambda[ 10] = 0.41655592557581 +lambda[ 11] = 0.44969392565977 +lambda[ 12] = 0.45339021911732 +==subpsace eigenproblem: bcast eigvals took 0.001 ms +Total time for solving subspace eigenvalue problem: 0.126 ms +rank = 0, subspace rotation using ScaLAPACK took 0.023 ms +rank = 0, Distributing orbital back into band + domain format took 0.032 ms +rank = 0, Subspace_Rotation used 0.062 ms + +Total time for subspace rotation: 0.063 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.162253442430 calculate fermi energy took 0.005 ms +rank = 0, --- Calculate rho: sum over local bands took 0.005 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.008 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.004 ms +rank = 0, Calculating density and magnetization took 3.682 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.005 ms +rank = 0, Transfering density and magnetization took 0.006 ms +Etot = -9.013115577194 +Eband = 0.833858410278 +E1 = 2.796620151191 +E2 = 0.152908368912 +E3 = -4.506686981951 +Exc = -4.495363797453 +Esc = -12.498695411086 +Entropy = -0.003313543163 +dE = 0.000e+00, dEband = 8.703e-05 +rank = 0, Calculating/Estimating energy took 0.051 ms, Etot = -9.013115577, dEtot = 1.194e-05, dEband = 8.703e-05 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0297444862503, which took 0.003 ms + +iter_count = 36, r_2norm = 2.293e-06, tol*||rhs|| = 7.743e-06 + +Anderson update took 0.220 ms, out of which F'*F took 0.129 ms; b-Ax took 0.755 ms, out of which Lap took 0.735 ms +rank = 0, Mixing (+ precond) took 1.209 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -11.99999992498551, int_rho = 11.99999992498550, int_b + int_rho = -1.066e-14, checking this took 0.002 ms +2-norm of RHS = 39.9747456588612, which took 0.003 ms + +iter_count = 30, r_2norm = 1.412e-04, tol*||rhs|| = 3.997e-04 + +Anderson update took 0.171 ms, out of which F'*F took 0.092 ms; b-Ax took 0.694 ms, out of which Lap took 0.679 ms +Solving Poisson took 1.018 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.006 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.004 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.019 ms + +This SCF took 6.217 ms, scf error = 3.698e-02 +------------- +SCF iter 8 +------------- + + Chebfilt 8, in Chebyshev filtering, lambda_cutoff = 0.553390, lowerbound = -0.217698, upperbound = 43.460126 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 3.179 ms +rank = 0, Distribute orbital to block cyclic format took 0.047 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.026 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.080 ms +rank = 0, finding HY took 0.176 ms +rank = 0, distributing HY into block cyclic form took 0.040 ms +rank = 0, finding Y'*HY took 0.023 ms +Rank 0, Project_Hamiltonian used 0.335 ms +Total time for projection: 0.336 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.020 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.039 ms +rank = 0, Solve_Generalized_EigenProblem used 0.072 ms + first calculated eigval = -0.217701644119856 + last calculated eigval = 0.453380678704334 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.21770164411986 +lambda[ 2] = 0.10160802550440 +lambda[ 3] = 0.10434143302950 +lambda[ 4] = 0.10603368071777 +lambda[ 5] = 0.16048397311884 +lambda[ 6] = 0.16187407956281 +lambda[ 7] = 0.16209296593164 +lambda[ 8] = 0.40896792925986 +lambda[ 9] = 0.40957570952849 +lambda[ 10] = 0.41644362628994 +lambda[ 11] = 0.44947426245109 +lambda[ 12] = 0.45338067870433 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.073 ms +rank = 0, subspace rotation using ScaLAPACK took 0.076 ms +rank = 0, Distributing orbital back into band + domain format took 0.033 ms +rank = 0, Subspace_Rotation used 0.118 ms + +Total time for subspace rotation: 0.119 ms +collect_all_lambda took: 0.000 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.162243653389 calculate fermi energy took 0.005 ms +rank = 0, --- Calculate rho: sum over local bands took 0.005 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.007 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.005 ms +rank = 0, Calculating density and magnetization took 3.764 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.005 ms +rank = 0, Transfering density and magnetization took 0.005 ms +Etot = -9.013035096555 +Eband = 0.833892327122 +E1 = 2.796489279611 +E2 = 0.152668345260 +E3 = -4.506692886407 +Exc = -4.495398800060 +Esc = -12.498695411086 +Entropy = -0.003347033289 +dE = 0.000e+00, dEband = 8.479e-06 +rank = 0, Calculating/Estimating energy took 0.021 ms, Etot = -9.013035097, dEtot = 2.012e-05, dEband = 8.479e-06 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0062348296816, which took 0.003 ms + +iter_count = 36, r_2norm = 1.125e-06, tol*||rhs|| = 1.623e-06 + +Anderson update took 0.200 ms, out of which F'*F took 0.128 ms; b-Ax took 0.741 ms, out of which Lap took 0.721 ms +rank = 0, Mixing (+ precond) took 1.194 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -11.99999992498551, int_rho = 11.99999992498550, int_b + int_rho = -1.243e-14, checking this took 0.002 ms +2-norm of RHS = 39.9732907717626, which took 0.003 ms + +iter_count = 24, r_2norm = 3.878e-04, tol*||rhs|| = 3.997e-04 + +Anderson update took 0.146 ms, out of which F'*F took 0.074 ms; b-Ax took 0.660 ms, out of which Lap took 0.648 ms +Solving Poisson took 0.931 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.006 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.004 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.025 ms + +This SCF took 6.391 ms, scf error = 1.980e-02 +------------- +SCF iter 9 +------------- + + Chebfilt 9, in Chebyshev filtering, lambda_cutoff = 0.553381, lowerbound = -0.217702, upperbound = 43.460126 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 3.297 ms +rank = 0, Distribute orbital to block cyclic format took 0.045 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.025 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.082 ms +rank = 0, finding HY took 0.174 ms +rank = 0, distributing HY into block cyclic form took 0.033 ms +rank = 0, finding Y'*HY took 0.023 ms +Rank 0, Project_Hamiltonian used 0.331 ms +Total time for projection: 0.332 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.020 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.041 ms +rank = 0, Solve_Generalized_EigenProblem used 0.086 ms + first calculated eigval = -0.217699604253191 + last calculated eigval = 0.453374752690199 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.21769960425319 +lambda[ 2] = 0.10159680207409 +lambda[ 3] = 0.10435334911330 +lambda[ 4] = 0.10601896025820 +lambda[ 5] = 0.16050082401086 +lambda[ 6] = 0.16178407089711 +lambda[ 7] = 0.16217854051212 +lambda[ 8] = 0.40891250820222 +lambda[ 9] = 0.40955150956516 +lambda[ 10] = 0.41636259420565 +lambda[ 11] = 0.44932978979030 +lambda[ 12] = 0.45337475269020 +==subpsace eigenproblem: bcast eigvals took 0.001 ms +Total time for solving subspace eigenvalue problem: 0.088 ms +rank = 0, subspace rotation using ScaLAPACK took 0.021 ms +rank = 0, Distributing orbital back into band + domain format took 0.028 ms +rank = 0, Subspace_Rotation used 0.063 ms + +Total time for subspace rotation: 0.064 ms +collect_all_lambda took: 0.000 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.162246713595 calculate fermi energy took 0.005 ms +rank = 0, --- Calculate rho: sum over local bands took 0.005 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.007 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.005 ms +rank = 0, Calculating density and magnetization took 3.841 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.005 ms +rank = 0, Transfering density and magnetization took 0.010 ms +Etot = -9.013010017412 +Eband = 0.833869850454 +E1 = 2.796465100854 +E2 = 0.152567519657 +E3 = -4.506581781766 +Exc = -4.495325479142 +Esc = -12.498695411086 +Entropy = -0.003338340602 +dE = 0.000e+00, dEband = 5.619e-06 +rank = 0, Calculating/Estimating energy took 0.025 ms, Etot = -9.013010017, dEtot = 6.270e-06, dEband = 5.619e-06 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0018094903618, which took 0.003 ms + +iter_count = 36, r_2norm = 2.468e-07, tol*||rhs|| = 4.711e-07 + +Anderson update took 0.312 ms, out of which F'*F took 0.110 ms; b-Ax took 0.698 ms, out of which Lap took 0.679 ms +rank = 0, Mixing (+ precond) took 1.321 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -11.99999992498551, int_rho = 11.99999992498550, int_b + int_rho = -1.243e-14, checking this took 0.002 ms +2-norm of RHS = 39.9729759420075, which took 0.004 ms + +iter_count = 24, r_2norm = 1.342e-04, tol*||rhs|| = 3.997e-04 + +Anderson update took 0.140 ms, out of which F'*F took 0.079 ms; b-Ax took 0.557 ms, out of which Lap took 0.544 ms +Solving Poisson took 0.884 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.006 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.004 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.026 ms + +This SCF took 6.447 ms, scf error = 9.334e-03 +------------- +SCF iter 10 +------------- + + Chebfilt 10, in Chebyshev filtering, lambda_cutoff = 0.553375, lowerbound = -0.217700, upperbound = 43.460126 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 2.990 ms +rank = 0, Distribute orbital to block cyclic format took 0.050 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.026 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.089 ms +rank = 0, finding HY took 0.157 ms +rank = 0, distributing HY into block cyclic form took 0.077 ms +rank = 0, finding Y'*HY took 0.026 ms +Rank 0, Project_Hamiltonian used 0.394 ms +Total time for projection: 0.395 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.023 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.047 ms +rank = 0, Solve_Generalized_EigenProblem used 0.083 ms + first calculated eigval = -0.217695996335237 + last calculated eigval = 0.453204991341670 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.21769599633524 +lambda[ 2] = 0.10160411898800 +lambda[ 3] = 0.10435904599558 +lambda[ 4] = 0.10602194366882 +lambda[ 5] = 0.16052021272772 +lambda[ 6] = 0.16185856861840 +lambda[ 7] = 0.16208870491930 +lambda[ 8] = 0.40892673751432 +lambda[ 9] = 0.40955761794535 +lambda[ 10] = 0.41632789267476 +lambda[ 11] = 0.44924095159512 +lambda[ 12] = 0.45320499134167 +==subpsace eigenproblem: bcast eigvals took 0.001 ms +Total time for solving subspace eigenvalue problem: 0.086 ms +rank = 0, subspace rotation using ScaLAPACK took 0.122 ms +rank = 0, Distributing orbital back into band + domain format took 0.037 ms +rank = 0, Subspace_Rotation used 0.176 ms + +Total time for subspace rotation: 0.178 ms +collect_all_lambda took: 0.001 ms +Calculate Efermi locally took: 0.003 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.162242865651 calculate fermi energy took 0.006 ms +rank = 0, --- Calculate rho: sum over local bands took 0.005 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.008 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.005 ms +rank = 0, Calculating density and magnetization took 3.756 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.005 ms +rank = 0, Transfering density and magnetization took 0.006 ms +Etot = -9.013003981477 +Eband = 0.833959944457 +E1 = 2.796391362549 +E2 = 0.152557888099 +E3 = -4.506625094816 +Exc = -4.495367000421 +Esc = -12.498695411086 +Entropy = -0.003360083693 +dE = 0.000e+00, dEband = 2.252e-05 +rank = 0, Calculating/Estimating energy took 0.031 ms, Etot = -9.013003981, dEtot = 1.509e-06, dEband = 2.252e-05 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0007064456100, which took 0.003 ms + +iter_count = 36, r_2norm = 7.940e-08, tol*||rhs|| = 1.839e-07 + +Anderson update took 0.223 ms, out of which F'*F took 0.111 ms; b-Ax took 0.744 ms, out of which Lap took 0.725 ms +rank = 0, Mixing (+ precond) took 1.247 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -11.99999992498551, int_rho = 11.99999992498550, int_b + int_rho = -1.243e-14, checking this took 0.002 ms +2-norm of RHS = 39.9727640670927, which took 0.003 ms + +iter_count = 18, r_2norm = 3.295e-04, tol*||rhs|| = 3.997e-04 + +Anderson update took 0.107 ms, out of which F'*F took 0.055 ms; b-Ax took 0.376 ms, out of which Lap took 0.367 ms +Solving Poisson took 0.603 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.006 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.004 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.021 ms + +This SCF took 5.923 ms, scf error = 3.766e-03 +------------- +SCF iter 11 +------------- + + Chebfilt 11, in Chebyshev filtering, lambda_cutoff = 0.553205, lowerbound = -0.217696, upperbound = 43.460126 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 3.098 ms +rank = 0, Distribute orbital to block cyclic format took 0.048 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.031 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.104 ms +rank = 0, finding HY took 0.181 ms +rank = 0, distributing HY into block cyclic form took 0.045 ms +rank = 0, finding Y'*HY took 0.023 ms +Rank 0, Project_Hamiltonian used 0.366 ms +Total time for projection: 0.367 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.023 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.042 ms +rank = 0, Solve_Generalized_EigenProblem used 0.077 ms + first calculated eigval = -0.217697441023894 + last calculated eigval = 0.453143020640542 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.21769744102389 +lambda[ 2] = 0.10160257618223 +lambda[ 3] = 0.10435982831802 +lambda[ 4] = 0.10601616146688 +lambda[ 5] = 0.16050900949667 +lambda[ 6] = 0.16185273414098 +lambda[ 7] = 0.16210400874510 +lambda[ 8] = 0.40891979169025 +lambda[ 9] = 0.40955018356608 +lambda[ 10] = 0.41630009654451 +lambda[ 11] = 0.44914851402865 +lambda[ 12] = 0.45314302064054 +==subpsace eigenproblem: bcast eigvals took 0.001 ms +Total time for solving subspace eigenvalue problem: 0.079 ms +rank = 0, subspace rotation using ScaLAPACK took 0.021 ms +rank = 0, Distributing orbital back into band + domain format took 0.067 ms +rank = 0, Subspace_Rotation used 0.090 ms + +Total time for subspace rotation: 0.091 ms +collect_all_lambda took: 0.000 ms +Calculate Efermi locally took: 0.002 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.162244607001 calculate fermi energy took 0.005 ms +rank = 0, --- Calculate rho: sum over local bands took 0.005 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.007 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.005 ms +rank = 0, Calculating density and magnetization took 3.691 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.005 ms +rank = 0, Transfering density and magnetization took 0.006 ms +Etot = -9.013002692302 +Eband = 0.833928073428 +E1 = 2.796401457570 +E2 = 0.152534326847 +E3 = -4.506600898788 +Exc = -4.495349393092 +Esc = -12.498695411086 +Entropy = -0.003353991064 +dE = 0.000e+00, dEband = 7.968e-06 +rank = 0, Calculating/Estimating energy took 0.027 ms, Etot = -9.013002692, dEtot = 3.223e-07, dEband = 7.968e-06 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0001935576868, which took 0.003 ms + +iter_count = 36, r_2norm = 2.764e-08, tol*||rhs|| = 5.039e-08 + +Anderson update took 0.237 ms, out of which F'*F took 0.111 ms; b-Ax took 0.723 ms, out of which Lap took 0.704 ms +rank = 0, Mixing (+ precond) took 1.235 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -11.99999992498551, int_rho = 11.99999992498551, int_b + int_rho = -7.105e-15, checking this took 0.002 ms +2-norm of RHS = 39.9727173970528, which took 0.003 ms + +iter_count = 12, r_2norm = 1.517e-04, tol*||rhs|| = 3.997e-04 + +Anderson update took 0.065 ms, out of which F'*F took 0.037 ms; b-Ax took 0.225 ms, out of which Lap took 0.219 ms +Solving Poisson took 0.462 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.005 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.003 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.018 ms + +This SCF took 5.676 ms, scf error = 1.228e-03 +------------- +SCF iter 12 +------------- + + Chebfilt 12, in Chebyshev filtering, lambda_cutoff = 0.553143, lowerbound = -0.217697, upperbound = 43.460126 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (6 columns, degree = 17): 4.324 ms +rank = 0, Distribute orbital to block cyclic format took 0.091 ms +rank = 0, STARTING PDSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.027 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.132 ms +rank = 0, finding HY took 0.177 ms +rank = 0, distributing HY into block cyclic form took 0.057 ms +rank = 0, finding Y'*HY took 0.024 ms +Rank 0, Project_Hamiltonian used 0.404 ms +Total time for projection: 0.405 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.075 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.052 ms +rank = 0, Solve_Generalized_EigenProblem used 0.140 ms + first calculated eigval = -0.217697036126237 + last calculated eigval = 0.453045435964472 +The last 12 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 12): +lambda[ 1] = -0.21769703612624 +lambda[ 2] = 0.10160191846640 +lambda[ 3] = 0.10436097420003 +lambda[ 4] = 0.10601798656409 +lambda[ 5] = 0.16051333532339 +lambda[ 6] = 0.16185153798798 +lambda[ 7] = 0.16210114999144 +lambda[ 8] = 0.40892036905662 +lambda[ 9] = 0.40954947713114 +lambda[ 10] = 0.41628866885607 +lambda[ 11] = 0.44906655844559 +lambda[ 12] = 0.45304543596447 +==subpsace eigenproblem: bcast eigvals took 0.001 ms +Total time for solving subspace eigenvalue problem: 0.143 ms +rank = 0, subspace rotation using ScaLAPACK took 0.022 ms +rank = 0, Distributing orbital back into band + domain format took 0.031 ms +rank = 0, Subspace_Rotation used 0.060 ms + +Total time for subspace rotation: 0.061 ms +collect_all_lambda took: 0.000 ms +Calculate Efermi locally took: 0.003 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 0.162243817584 calculate fermi energy took 0.005 ms +rank = 0, --- Calculate rho: sum over local bands took 0.005 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.008 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.005 ms +rank = 0, Calculating density and magnetization took 5.060 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.007 ms +rank = 0, Transfering density and magnetization took 0.012 ms +Etot = -9.013003282725 +Eband = 0.833938447124 +E1 = 2.796389818753 +E2 = 0.152532396324 +E3 = -4.506610574475 +Exc = -4.495358325871 +Esc = -12.498695411086 +Entropy = -0.003355989795 +dE = 0.000e+00, dEband = 2.593e-06 +rank = 0, Calculating/Estimating energy took 0.021 ms, Etot = -9.013003283, dEtot = 1.476e-07, dEband = 2.593e-06 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0000687856611, which took 0.003 ms + +iter_count = 36, r_2norm = 1.019e-08, tol*||rhs|| = 1.791e-08 + +Anderson update took 0.214 ms, out of which F'*F took 0.113 ms; b-Ax took 0.790 ms, out of which Lap took 0.753 ms +rank = 0, Mixing (+ precond) took 1.271 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -11.99999992498551, int_rho = 11.99999992498550, int_b + int_rho = -1.066e-14, checking this took 0.002 ms +2-norm of RHS = 39.9727039628922, which took 0.003 ms + +iter_count = 6, r_2norm = 1.912e-04, tol*||rhs|| = 3.997e-04 + +Anderson update took 0.034 ms, out of which F'*F took 0.018 ms; b-Ax took 0.112 ms, out of which Lap took 0.109 ms +Solving Poisson took 0.200 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.009 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 3375) to all bandcomms took 0.004 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.056 ms + +This SCF took 6.883 ms, scf error = 3.117e-04 +The last 12 occupations of kpoints #1 are (Nelectron = 12): +lambda[ 1] = -0.21769703612624, occ[ 1] = 2.00000000000000 +lambda[ 2] = 0.10160191846640, occ[ 2] = 2.00000000000000 +lambda[ 3] = 0.10436097420003, occ[ 3] = 2.00000000000000 +lambda[ 4] = 0.10601798656409, occ[ 4] = 2.00000000000000 +lambda[ 5] = 0.16051333532339, occ[ 5] = 1.72148650496123 +lambda[ 6] = 0.16185153798798, occ[ 6] = 1.20356943399211 +lambda[ 7] = 0.16210114999144, occ[ 7] = 1.07494398609690 +lambda[ 8] = 0.40892036905662, occ[ 8] = 0.00000000000000 +lambda[ 9] = 0.40954947713114, occ[ 9] = 0.00000000000000 +lambda[ 10] = 0.41628866885607, occ[ 10] = 0.00000000000000 +lambda[ 11] = 0.44906655844559, occ[ 11] = 0.00000000000000 +lambda[ 12] = 0.45304543596447, occ[ 12] = 0.00000000000000 + +k = [0.000, 0.000, 0.000] +Occupation of state 11 (90%) = 0.000000000000000. +Occupation of state 12 (100%) = 0.000000000000000. +Start calculating local components of forces ... +time for sorting and interpolate pseudopotential: 0.318 ms, time for Allreduce/Reduce: 0.002 ms +Time for calculating local force components: 4.906 ms +Start Calculating nonlocal forces +force_nloc = + -0.02108030862842 0.00564514735239 0.01193214834147 + -0.01766960638430 0.00041559339992 0.01202843332855 + 0.02584954355354 0.01329825523317 0.00661276616236 + 0.01129923018150 -0.02084122390483 -0.03407980468453 +force_loc = + 0.00851041486701 -0.00101291434234 -0.00518493094348 + 0.00381457559373 0.00023558726448 -0.00389281691320 + -0.00760585940225 -0.00498307749085 -0.00073585731501 + -0.00320717704580 0.00673128735890 0.01302068878602 +Time for calculating nonlocal force components: 0.287 ms +forces_xc: + 0.00268008613384 -0.00070153816305 -0.00137445820209 + 0.00235710584848 -0.00002450470936 -0.00173803434938 + -0.00327351558957 -0.00149276537314 -0.00105961893421 + -0.00173424810378 0.00267431562188 0.00451656273010 +Time for calculating XC forces components: 16.042 ms + Cartesian force = + -0.00987486788357 0.00394465428521 0.00536148969425 + -0.01148298519808 0.00064063539325 0.00638631256433 + 0.01498510830573 0.00683637180739 0.00480602041149 + 0.00637274477593 -0.01142166148584 -0.01655382267006 +Start calculating exchange-correlation components of stress ... +Start calculating NLCC exchange-correlation components of stress ... +time for sorting and interpolate pseudopotential: 0.914 ms, time for Allreduce/Reduce: 0.002 ms +NLCC XC contribution to stress (GPa): + 91.083762296220186 -0.019278973448797 -0.075557423373517 + -0.019278973448797 91.184635860717790 0.025287449100573 + -0.075557423373517 0.025287449100573 90.403951682045147 + +XC contribution to stress (GPa): + 92.226622666202616 -0.017656595338679 -0.071447898509099 + -0.017656595338679 92.314885925441516 0.026357268857141 + -0.071447898509099 0.026357268857141 91.604327645316843 +Time for calculating exchange-correlation stress components: 16.432 ms +Start calculating local components of stress ... +time for sorting and interpolate pseudopotential: 0.881 ms, time for Allreduce/Reduce: 0.002 ms + +Electrostatics contribution to stress (GPa): + 189.451357471020515 0.070623328374397 0.694556182186492 + 0.070623328374397 191.308918188892449 -0.526018091207403 + 0.694556182186492 -0.526018091207403 180.721698804390797 +Time for calculating local stress components: 21.386 ms +Start calculating stress contributions from kinetic and nonlocal psp. + +Non-local contribution to stress (GPa): + -108.043965140669997 0.130774119686048 0.468446972127231 + 0.130774119686048 -109.244182610069160 -0.179657415492329 + 0.468446972127231 -0.179657415492329 -103.206947643883481 + +Kinetic contribution to stress (GPa): + -191.706367204163030 0.017727999679395 0.114384690064850 + 0.017727999679395 -186.409885844701734 -0.220038196432572 + 0.114384690064850 -0.220038196432572 -215.443367037602854 +Time for calculating nonlocal+kinetic stress components: 0.538 ms + +Electronic contribution to stress (GPa): + -18.072352207609889 0.201468852401161 1.205939945869475 + 0.201468852401161 -12.030264340436936 -0.899356434275163 + 1.205939945869475 -0.899356434275163 -46.324288231778695 +@Driver mode: single point #9, Total energy: -9.013003 +@Driver mode: total energy in eV unit: -245.256314 +@Driver mode: get raw header STATUS +@Driver mode: Sending message to socket: HAVEDATA ### +@Driver mode: get raw header GETFORCE +SPARC's electronic stress information is (Ha/Bohr^3): -0.000614 0.000007 0.000041 -0.000409 -0.000031 -0.001575 +Virial matrix is (Ha): 0.243631 -0.002716 -0.016257 + -0.002716 0.162178 0.012124 + -0.016257 0.012124 0.624491 +@Driver mode: Sending message to socket: FORCEREADY ### +Error reading from socket: server has quit or connection broke: Numerical result out of range +-------------------------------------------------------------------------- +Primary job terminated normally, but 1 process returned +a non-zero exit code. Per user-direction, the job has been aborted. +-------------------------------------------------------------------------- +-------------------------------------------------------------------------- +mpirun detected that one or more processes exited with non-zero status, thus causing +the job to be terminated. The first process to do so was: + + Process name: [[42794,1],0] + Exit code: 255 +-------------------------------------------------------------------------- diff --git a/tests/outputs/H2O_socket_incomplete.sparc/01_H_1_1.0_1.0_pbe_v1.0.psp8 b/tests/outputs/H2O_socket_incomplete.sparc/01_H_1_1.0_1.0_pbe_v1.0.psp8 new file mode 100644 index 00000000..07afd139 --- /dev/null +++ b/tests/outputs/H2O_socket_incomplete.sparc/01_H_1_1.0_1.0_pbe_v1.0.psp8 @@ -0,0 +1,1279 @@ +H ONCVPSP-4.0.1 r_core= 1.03328 1.00283 + 1.0000 1.0000 220318 zatom,zion,pspd + 8 11 1 4 300 0 pspcod,pspxc,lmax,lloc,mmax,r2well + 2.99000000 0.00000000 0.00000000 rchrg fchrg qchrg + 2 1 0 0 0 nproj + 1 1 extension_switch + 0 -1.2008315074072E+00 -3.4520787670412E-01 + 1 0.0000000000000E+00 -1.0165486696856E-07 1.5410882797662E-07 + 2 1.0000000000000E-02 1.2129228235089E-01 -5.9610225573550E-02 + 3 2.0000000000000E-02 2.4138247207266E-01 -1.1747054496977E-01 + 4 3.0000000000000E-02 3.5909870464646E-01 -1.7187889817585E-01 + 5 4.0000000000000E-02 4.7332865743200E-01 -2.2122750995995E-01 + 6 5.0000000000000E-02 5.8304706213726E-01 -2.6404655487839E-01 + 7 6.0000000000000E-02 6.8734058300193E-01 -2.9904376438300E-01 + 8 7.0000000000000E-02 7.8542930667613E-01 -3.2513881141492E-01 + 9 8.0000000000000E-02 8.7668419143041E-01 -3.4149146198021E-01 + 10 9.0000000000000E-02 9.6063994469050E-01 -3.4752266726199E-01 + 11 1.0000000000000E-01 1.0370029353852E+00 -3.4292797847881E-01 + 12 1.1000000000000E-01 1.1056538971907E+00 -3.2768289387571E-01 + 13 1.2000000000000E-01 1.1666453360452E+00 -3.0203998630648E-01 + 14 1.3000000000000E-01 1.2201937156579E+00 -2.6651790385738E-01 + 15 1.4000000000000E-01 1.2666666534206E+00 -2.2188257773221E-01 + 16 1.5000000000000E-01 1.3065655114403E+00 -1.6912120408322E-01 + 17 1.6000000000000E-01 1.3405039088424E+00 -1.0940978279553E-01 + 18 1.7000000000000E-01 1.3691828078214E+00 -4.4075190030854E-02 + 19 1.8000000000000E-01 1.3933629333661E+00 2.5447073134429E-02 + 20 1.9000000000000E-01 1.4138353719128E+00 9.7658181328153E-02 + 21 2.0000000000000E-01 1.4313912547774E+00 1.7104296500069E-01 + 22 2.1000000000000E-01 1.4467914661963E+00 2.4411714531621E-01 + 23 2.2000000000000E-01 1.4607373220473E+00 3.1547338602560E-01 + 24 2.3000000000000E-01 1.4738431434977E+00 3.8382475394187E-01 + 25 2.4000000000000E-01 1.4866116004540E+00 4.4804425086070E-01 + 26 2.5000000000000E-01 1.4994126240508E+00 5.0719919091749E-01 + 27 2.6000000000000E-01 1.5124665876007E+00 5.6057934541393E-01 + 28 2.7000000000000E-01 1.5258323342058E+00 6.0771795795157E-01 + 29 2.8000000000000E-01 1.5394004900111E+00 6.4840494119609E-01 + 30 2.9000000000000E-01 1.5528923488239E+00 6.8269179685315E-01 + 31 3.0000000000000E-01 1.5658644508670E+00 7.1088804590714E-01 + 32 3.1000000000000E-01 1.5777188104684E+00 7.3354920983050E-01 + 33 3.2000000000000E-01 1.5877185793058E+00 7.5145663802504E-01 + 34 3.3000000000000E-01 1.5950087682866E+00 7.6558972486494E-01 + 35 3.4000000000000E-01 1.5986414969444E+00 7.7709129419209E-01 + 36 3.5000000000000E-01 1.5976050988643E+00 7.8722714314514E-01 + 37 3.6000000000000E-01 1.5908562891496E+00 7.9734092454726E-01 + 38 3.7000000000000E-01 1.5773544989121E+00 8.0880570221737E-01 + 39 3.8000000000000E-01 1.5560974051322E+00 8.2297363193946E-01 + 40 3.9000000000000E-01 1.5261566342672E+00 8.4112529886162E-01 + 41 4.0000000000000E-01 1.4867125961667E+00 8.6442027744292E-01 + 42 4.1000000000000E-01 1.4370874118616E+00 8.9385047154280E-01 + 43 4.2000000000000E-01 1.3767749344749E+00 9.3019773998544E-01 + 44 4.3000000000000E-01 1.3054669258753E+00 9.7399721829398E-01 + 45 4.4000000000000E-01 1.2230745409732E+00 1.0255076128950E+00 + 46 4.5000000000000E-01 1.1297443842052E+00 1.0846895737096E+00 + 47 4.6000000000000E-01 1.0258685355635E+00 1.1511930494907E+00 + 48 4.7000000000000E-01 9.1208809268310E-01 1.2243543032889E+00 + 49 4.8000000000000E-01 7.8928993675457E-01 1.3032030195068E+00 + 50 4.9000000000000E-01 6.5859659872521E-01 1.3864796762083E+00 + 51 5.0000000000000E-01 5.2134927356930E-01 1.4726630940940E+00 + 52 5.1000000000000E-01 3.7908419941036E-01 1.5600078144092E+00 + 53 5.2000000000000E-01 2.3350278011173E-01 1.6465907095141E+00 + 54 5.3000000000000E-01 8.6435979967353E-02 1.7303659991171E+00 + 55 5.4000000000000E-01 -6.0196346990630E-02 1.8092276389691E+00 + 56 5.5000000000000E-01 -2.0443041664198E-01 1.8810778731357E+00 + 57 5.6000000000000E-01 -3.4430689536830E-01 1.9439005959125E+00 + 58 5.7000000000000E-01 -4.7792108057046E-01 1.9958344754804E+00 + 59 5.8000000000000E-01 -6.0346228280566E-01 2.0351889653787E+00 + 60 5.9000000000000E-01 -7.1924186231014E-01 2.0604274584688E+00 + 61 6.0000000000000E-01 -8.2372770249351E-01 2.0702089481867E+00 + 62 6.1000000000000E-01 -9.1557730236069E-01 2.0634351816230E+00 + 63 6.2000000000000E-01 -9.9366695172317E-01 2.0392919298089E+00 + 64 6.3000000000000E-01 -1.0571162053267E+00 1.9972831678685E+00 + 65 6.4000000000000E-01 -1.1053069918399E+00 1.9372571434652E+00 + 66 6.5000000000000E-01 -1.1378968321271E+00 1.8594235288887E+00 + 67 6.6000000000000E-01 -1.1548257938905E+00 1.7643610912249E+00 + 68 6.7000000000000E-01 -1.1563169726898E+00 1.6530155708952E+00 + 69 6.8000000000000E-01 -1.1428704579264E+00 1.5266877237270E+00 + 70 6.9000000000000E-01 -1.1152509121868E+00 1.3870117489949E+00 + 71 7.0000000000000E-01 -1.0744690588081E+00 1.2359245881829E+00 + 72 7.1000000000000E-01 -1.0217575309861E+00 1.0756268288249E+00 + 73 7.2000000000000E-01 -9.5854168190994E-01 9.0853617787570E-01 + 74 7.3000000000000E-01 -8.8640608576954E-01 7.3723467456501E-01 + 75 7.4000000000000E-01 -8.0705757058929E-01 5.6441098773211E-01 + 76 7.5000000000000E-01 -7.2228571175452E-01 3.9279927979477E-01 + 77 7.6000000000000E-01 -6.3392177890499E-01 2.2511621896363E-01 + 78 7.7000000000000E-01 -5.4379716676926E-01 6.3997779562147E-02 + 79 7.8000000000000E-01 -4.5370235006300E-01 -8.8062518121775E-02 + 80 7.9000000000000E-01 -3.6534738530259E-01 -2.2877230783084E-01 + 81 8.0000000000000E-01 -2.8032493908440E-01 -3.5609446871918E-01 + 82 8.1000000000000E-01 -2.0007675172581E-01 -4.6829517750790E-01 + 83 8.2000000000000E-01 -1.2586435193793E-01 -5.6398464405907E-01 + 84 8.3000000000000E-01 -5.8744724644245E-02 -6.4214943879939E-01 + 85 8.4000000000000E-01 4.4850013185808E-04 -7.0217554148992E-01 + 86 8.5000000000000E-01 5.1117914895551E-02 -7.4386147802604E-01 + 87 8.6000000000000E-01 9.2908994359697E-02 -7.6742117081006E-01 + 88 8.7000000000000E-01 1.2571044754420E-01 -7.7347639836214E-01 + 89 8.8000000000000E-01 1.4964832653184E-01 -7.6303902675896E-01 + 90 8.9000000000000E-01 1.6507412202535E-01 -7.3748344802364E-01 + 91 9.0000000000000E-01 1.7254723037182E-01 -6.9850991196478E-01 + 92 9.1000000000000E-01 1.7281232480724E-01 -6.4809968081900E-01 + 93 9.2000000000000E-01 1.6677229358402E-01 -5.8846314730093E-01 + 94 9.3000000000000E-01 1.5545752217675E-01 -5.2198224369909E-01 + 95 9.4000000000000E-01 1.3999238940642E-01 -4.5114862007305E-01 + 96 9.5000000000000E-01 1.2155991533306E-01 -3.7849917900242E-01 + 97 9.6000000000000E-01 1.0136554537841E-01 -3.0655062945970E-01 + 98 9.7000000000000E-01 8.0600997966995E-02 -2.3773465229258E-01 + 99 9.8000000000000E-01 6.0409760958189E-02 -1.7433610168447E-01 + 100 9.9000000000000E-01 4.1799222007350E-02 -1.1836464835682E-01 + 101 1.0000000000000E+00 2.5679840480051E-02 -7.1589340712501E-02 + 102 1.0100000000000E+00 1.2945535103561E-02 -3.5628527863712E-02 + 103 1.0200000000000E+00 4.3059023266217E-03 -1.1727959715150E-02 + 104 1.0300000000000E+00 3.0738343451872E-04 -8.3031423598823E-04 + 105 1.0400000000000E+00 4.7132092711110E-06 -1.2707589436379E-05 + 106 1.0500000000000E+00 -1.9869142785306E-06 5.3744451392654E-06 + 107 1.06 0. 0. + 108 1.07 0. 0. + 109 1.08 0. 0. + 110 1.09 0. 0. + 111 1.10 0. 0. + 112 1.11 0. 0. + 113 1.12 0. 0. + 114 1.13 0. 0. + 115 1.14 0. 0. + 116 1.15 0. 0. + 117 1.16 0. 0. + 118 1.17 0. 0. + 119 1.18 0. 0. + 120 1.19 0. 0. + 121 1.20 0. 0. + 122 1.21 0. 0. + 123 1.22 0. 0. + 124 1.23 0. 0. + 125 1.24 0. 0. + 126 1.25 0. 0. + 127 1.26 0. 0. + 128 1.27 0. 0. + 129 1.28 0. 0. + 130 1.29 0. 0. + 131 1.30 0. 0. + 132 1.31 0. 0. + 133 1.32 0. 0. + 134 1.33 0. 0. + 135 1.34 0. 0. + 136 1.35 0. 0. + 137 1.36 0. 0. + 138 1.37 0. 0. + 139 1.38 0. 0. + 140 1.39 0. 0. + 141 1.40 0. 0. + 142 1.41 0. 0. + 143 1.42 0. 0. + 144 1.43 0. 0. + 145 1.44 0. 0. + 146 1.45 0. 0. + 147 1.46 0. 0. + 148 1.47 0. 0. + 149 1.48 0. 0. + 150 1.49 0. 0. + 151 1.50 0. 0. + 152 1.51 0. 0. + 153 1.52 0. 0. + 154 1.53 0. 0. + 155 1.54 0. 0. + 156 1.55 0. 0. + 157 1.56 0. 0. + 158 1.57 0. 0. + 159 1.58 0. 0. + 160 1.59 0. 0. + 161 1.60 0. 0. + 162 1.61 0. 0. + 163 1.62 0. 0. + 164 1.63 0. 0. + 165 1.64 0. 0. + 166 1.65 0. 0. + 167 1.66 0. 0. + 168 1.67 0. 0. + 169 1.68 0. 0. + 170 1.69 0. 0. + 171 1.70 0. 0. + 172 1.71 0. 0. + 173 1.72 0. 0. + 174 1.73 0. 0. + 175 1.74 0. 0. + 176 1.75 0. 0. + 177 1.76 0. 0. + 178 1.77 0. 0. + 179 1.78 0. 0. + 180 1.79 0. 0. + 181 1.80 0. 0. + 182 1.81 0. 0. + 183 1.82 0. 0. + 184 1.83 0. 0. + 185 1.84 0. 0. + 186 1.85 0. 0. + 187 1.86 0. 0. + 188 1.87 0. 0. + 189 1.88 0. 0. + 190 1.89 0. 0. + 191 1.90 0. 0. + 192 1.91 0. 0. + 193 1.92 0. 0. + 194 1.93 0. 0. + 195 1.94 0. 0. + 196 1.95 0. 0. + 197 1.96 0. 0. + 198 1.97 0. 0. + 199 1.98 0. 0. + 200 1.99 0. 0. + 201 2.00 0. 0. + 202 2.01 0. 0. + 203 2.02 0. 0. + 204 2.03 0. 0. + 205 2.04 0. 0. + 206 2.05 0. 0. + 207 2.06 0. 0. + 208 2.07 0. 0. + 209 2.08 0. 0. + 210 2.09 0. 0. + 211 2.10 0. 0. + 212 2.11 0. 0. + 213 2.12 0. 0. + 214 2.13 0. 0. + 215 2.14 0. 0. + 216 2.15 0. 0. + 217 2.16 0. 0. + 218 2.17 0. 0. + 219 2.18 0. 0. + 220 2.19 0. 0. + 221 2.20 0. 0. + 222 2.21 0. 0. + 223 2.22 0. 0. + 224 2.23 0. 0. + 225 2.24 0. 0. + 226 2.25 0. 0. + 227 2.26 0. 0. + 228 2.27 0. 0. + 229 2.28 0. 0. + 230 2.29 0. 0. + 231 2.30 0. 0. + 232 2.31 0. 0. + 233 2.32 0. 0. + 234 2.33 0. 0. + 235 2.34 0. 0. + 236 2.35 0. 0. + 237 2.36 0. 0. + 238 2.37 0. 0. + 239 2.38 0. 0. + 240 2.39 0. 0. + 241 2.40 0. 0. + 242 2.41 0. 0. + 243 2.42 0. 0. + 244 2.43 0. 0. + 245 2.44 0. 0. + 246 2.45 0. 0. + 247 2.46 0. 0. + 248 2.47 0. 0. + 249 2.48 0. 0. + 250 2.49 0. 0. + 251 2.50 0. 0. + 252 2.51 0. 0. + 253 2.52 0. 0. + 254 2.53 0. 0. + 255 2.54 0. 0. + 256 2.55 0. 0. + 257 2.56 0. 0. + 258 2.57 0. 0. + 259 2.58 0. 0. + 260 2.59 0. 0. + 261 2.60 0. 0. + 262 2.61 0. 0. + 263 2.62 0. 0. + 264 2.63 0. 0. + 265 2.64 0. 0. + 266 2.65 0. 0. + 267 2.66 0. 0. + 268 2.67 0. 0. + 269 2.68 0. 0. + 270 2.69 0. 0. + 271 2.70 0. 0. + 272 2.71 0. 0. + 273 2.72 0. 0. + 274 2.73 0. 0. + 275 2.74 0. 0. + 276 2.75 0. 0. + 277 2.76 0. 0. + 278 2.77 0. 0. + 279 2.78 0. 0. + 280 2.79 0. 0. + 281 2.80 0. 0. + 282 2.81 0. 0. + 283 2.82 0. 0. + 284 2.83 0. 0. + 285 2.84 0. 0. + 286 2.85 0. 0. + 287 2.86 0. 0. + 288 2.87 0. 0. + 289 2.88 0. 0. + 290 2.89 0. 0. + 291 2.90 0. 0. + 292 2.91 0. 0. + 293 2.92 0. 0. + 294 2.93 0. 0. + 295 2.94 0. 0. + 296 2.95 0. 0. + 297 2.96 0. 0. + 298 2.97 0. 0. + 299 2.98 0. 0. + 300 2.99 0. 0. + 1 -1.2532531417062E-01 + 1 0.0000000000000E+00 -1.4896984978918E-08 + 2 1.0000000000000E-02 -3.5014613722655E-03 + 3 2.0000000000000E-02 -1.3971195781119E-02 + 4 3.0000000000000E-02 -3.1305756648699E-02 + 5 4.0000000000000E-02 -5.5334399788071E-02 + 6 5.0000000000000E-02 -8.5821554364565E-02 + 7 6.0000000000000E-02 -1.2247022425867E-01 + 8 7.0000000000000E-02 -1.6492626282367E-01 + 9 8.0000000000000E-02 -2.1278344913422E-01 + 10 9.0000000000000E-02 -2.6558927994369E-01 + 11 1.0000000000000E-01 -3.2285137892434E-01 + 12 1.1000000000000E-01 -3.8404441354467E-01 + 13 1.2000000000000E-01 -4.4861740033286E-01 + 14 1.3000000000000E-01 -5.1600127144115E-01 + 15 1.4000000000000E-01 -5.8561656952388E-01 + 16 1.5000000000000E-01 -6.5688113409221E-01 + 17 1.6000000000000E-01 -7.2921764082327E-01 + 18 1.7000000000000E-01 -8.0206085587170E-01 + 19 1.8000000000000E-01 -8.7486447010642E-01 + 20 1.9000000000000E-01 -9.4710738342653E-01 + 21 2.0000000000000E-01 -1.0182993168918E+00 + 22 2.1000000000000E-01 -1.0879856403320E+00 + 23 2.2000000000000E-01 -1.1557513153132E+00 + 24 2.3000000000000E-01 -1.2212238677829E+00 + 25 2.4000000000000E-01 -1.2840753212688E+00 + 26 2.5000000000000E-01 -1.3440230400532E+00 + 27 2.6000000000000E-01 -1.4008294521217E+00 + 28 2.7000000000000E-01 -1.4543006437132E+00 + 29 2.8000000000000E-01 -1.5042838407725E+00 + 30 2.9000000000000E-01 -1.5506638172963E+00 + 31 3.0000000000000E-01 -1.5933582962263E+00 + 32 3.1000000000000E-01 -1.6323124349154E+00 + 33 3.2000000000000E-01 -1.6674925139896E+00 + 34 3.3000000000000E-01 -1.6988789753758E+00 + 35 3.4000000000000E-01 -1.7264589820567E+00 + 36 3.5000000000000E-01 -1.7502186984608E+00 + 37 3.6000000000000E-01 -1.7701355159996E+00 + 38 3.7000000000000E-01 -1.7861704728320E+00 + 39 3.8000000000000E-01 -1.7982611401950E+00 + 40 3.9000000000000E-01 -1.8063152693150E+00 + 41 4.0000000000000E-01 -1.8102055127602E+00 + 42 4.1000000000000E-01 -1.8097655518835E+00 + 43 4.2000000000000E-01 -1.8047879775288E+00 + 44 4.3000000000000E-01 -1.7950242842683E+00 + 45 4.4000000000000E-01 -1.7801873489406E+00 + 46 4.5000000000000E-01 -1.7599567720813E+00 + 47 4.6000000000000E-01 -1.7339874658836E+00 + 48 4.7000000000000E-01 -1.7019218745682E+00 + 49 4.8000000000000E-01 -1.6634062124756E+00 + 50 4.9000000000000E-01 -1.6181111018529E+00 + 51 5.0000000000000E-01 -1.5657569862668E+00 + 52 5.1000000000000E-01 -1.5061446869410E+00 + 53 5.2000000000000E-01 -1.4391914582388E+00 + 54 5.3000000000000E-01 -1.3649728851548E+00 + 55 5.4000000000000E-01 -1.2837709502632E+00 + 56 5.5000000000000E-01 -1.1961285803111E+00 + 57 5.6000000000000E-01 -1.1029109455792E+00 + 58 5.7000000000000E-01 -1.0053607675743E+00 + 59 5.8000000000000E-01 -9.0494680674670E-01 + 60 5.9000000000000E-01 -8.0309565723268E-01 + 61 6.0000000000000E-01 -7.0114466679215E-01 + 62 6.1000000000000E-01 -6.0033248822544E-01 + 63 6.2000000000000E-01 -5.0179130322631E-01 + 64 6.3000000000000E-01 -4.0654071731469E-01 + 65 6.4000000000000E-01 -3.1548329862259E-01 + 66 6.5000000000000E-01 -2.2940171735583E-01 + 67 6.6000000000000E-01 -1.4895742575574E-01 + 68 6.7000000000000E-01 -7.4690804586192E-02 + 69 6.8000000000000E-01 -7.0226889973975E-03 + 70 6.9000000000000E-01 5.3742823548291E-02 + 71 7.0000000000000E-01 1.0741438814361E-01 + 72 7.1000000000000E-01 1.5390836185021E-01 + 73 7.2000000000000E-01 1.9324280600571E-01 + 74 7.3000000000000E-01 2.2553066142820E-01 + 75 7.4000000000000E-01 2.5097221464746E-01 + 76 7.5000000000000E-01 2.6984697775085E-01 + 77 7.6000000000000E-01 2.8250510087798E-01 + 78 7.7000000000000E-01 2.8935842794581E-01 + 79 7.8000000000000E-01 2.9087130743035E-01 + 80 7.9000000000000E-01 2.8755126384529E-01 + 81 8.0000000000000E-01 2.7993962128998E-01 + 82 8.1000000000000E-01 2.6860217154253E-01 + 83 8.2000000000000E-01 2.5411996905540E-01 + 84 8.3000000000000E-01 2.3708031866215E-01 + 85 8.4000000000000E-01 2.1806802731351E-01 + 86 8.5000000000000E-01 1.9765696963944E-01 + 87 8.6000000000000E-01 1.7640201258809E-01 + 88 8.7000000000000E-01 1.5483134369805E-01 + 89 8.8000000000000E-01 1.3343922384151E-01 + 90 8.9000000000000E-01 1.1267919714079E-01 + 91 9.0000000000000E-01 9.2957766084363E-02 + 92 9.1000000000000E-01 7.4628549690101E-02 + 93 9.2000000000000E-01 5.7986925520475E-02 + 94 9.3000000000000E-01 4.3265160014400E-02 + 95 9.4000000000000E-01 3.0628126268789E-02 + 96 9.5000000000000E-01 2.0168818190670E-02 + 97 9.6000000000000E-01 1.2030458019830E-02 + 98 9.7000000000000E-01 6.3321451017640E-03 + 99 9.8000000000000E-01 2.6993339358969E-03 + 100 9.9000000000000E-01 7.3552235218386E-04 + 101 1.0000000000000E+00 3.5863369382648E-05 + 102 1.0100000000000E+00 1.3179723774854E-06 + 103 1.0200000000000E+00 -1.7202183145683E-07 + 104 1.03 0. + 105 1.04 0. + 106 1.05 0. + 107 1.06 0. + 108 1.07 0. + 109 1.08 0. + 110 1.09 0. + 111 1.10 0. + 112 1.11 0. + 113 1.12 0. + 114 1.13 0. + 115 1.14 0. + 116 1.15 0. + 117 1.16 0. + 118 1.17 0. + 119 1.18 0. + 120 1.19 0. + 121 1.20 0. + 122 1.21 0. + 123 1.22 0. + 124 1.23 0. + 125 1.24 0. + 126 1.25 0. + 127 1.26 0. + 128 1.27 0. + 129 1.28 0. + 130 1.29 0. + 131 1.30 0. + 132 1.31 0. + 133 1.32 0. + 134 1.33 0. + 135 1.34 0. + 136 1.35 0. + 137 1.36 0. + 138 1.37 0. + 139 1.38 0. + 140 1.39 0. + 141 1.40 0. + 142 1.41 0. + 143 1.42 0. + 144 1.43 0. + 145 1.44 0. + 146 1.45 0. + 147 1.46 0. + 148 1.47 0. + 149 1.48 0. + 150 1.49 0. + 151 1.50 0. + 152 1.51 0. + 153 1.52 0. + 154 1.53 0. + 155 1.54 0. + 156 1.55 0. + 157 1.56 0. + 158 1.57 0. + 159 1.58 0. + 160 1.59 0. + 161 1.60 0. + 162 1.61 0. + 163 1.62 0. + 164 1.63 0. + 165 1.64 0. + 166 1.65 0. + 167 1.66 0. + 168 1.67 0. + 169 1.68 0. + 170 1.69 0. + 171 1.70 0. + 172 1.71 0. + 173 1.72 0. + 174 1.73 0. + 175 1.74 0. + 176 1.75 0. + 177 1.76 0. + 178 1.77 0. + 179 1.78 0. + 180 1.79 0. + 181 1.80 0. + 182 1.81 0. + 183 1.82 0. + 184 1.83 0. + 185 1.84 0. + 186 1.85 0. + 187 1.86 0. + 188 1.87 0. + 189 1.88 0. + 190 1.89 0. + 191 1.90 0. + 192 1.91 0. + 193 1.92 0. + 194 1.93 0. + 195 1.94 0. + 196 1.95 0. + 197 1.96 0. + 198 1.97 0. + 199 1.98 0. + 200 1.99 0. + 201 2.00 0. + 202 2.01 0. + 203 2.02 0. + 204 2.03 0. + 205 2.04 0. + 206 2.05 0. + 207 2.06 0. + 208 2.07 0. + 209 2.08 0. + 210 2.09 0. + 211 2.10 0. + 212 2.11 0. + 213 2.12 0. + 214 2.13 0. + 215 2.14 0. + 216 2.15 0. + 217 2.16 0. + 218 2.17 0. + 219 2.18 0. + 220 2.19 0. + 221 2.20 0. + 222 2.21 0. + 223 2.22 0. + 224 2.23 0. + 225 2.24 0. + 226 2.25 0. + 227 2.26 0. + 228 2.27 0. + 229 2.28 0. + 230 2.29 0. + 231 2.30 0. + 232 2.31 0. + 233 2.32 0. + 234 2.33 0. + 235 2.34 0. + 236 2.35 0. + 237 2.36 0. + 238 2.37 0. + 239 2.38 0. + 240 2.39 0. + 241 2.40 0. + 242 2.41 0. + 243 2.42 0. + 244 2.43 0. + 245 2.44 0. + 246 2.45 0. + 247 2.46 0. + 248 2.47 0. + 249 2.48 0. + 250 2.49 0. + 251 2.50 0. + 252 2.51 0. + 253 2.52 0. + 254 2.53 0. + 255 2.54 0. + 256 2.55 0. + 257 2.56 0. + 258 2.57 0. + 259 2.58 0. + 260 2.59 0. + 261 2.60 0. + 262 2.61 0. + 263 2.62 0. + 264 2.63 0. + 265 2.64 0. + 266 2.65 0. + 267 2.66 0. + 268 2.67 0. + 269 2.68 0. + 270 2.69 0. + 271 2.70 0. + 272 2.71 0. + 273 2.72 0. + 274 2.73 0. + 275 2.74 0. + 276 2.75 0. + 277 2.76 0. + 278 2.77 0. + 279 2.78 0. + 280 2.79 0. + 281 2.80 0. + 282 2.81 0. + 283 2.82 0. + 284 2.83 0. + 285 2.84 0. + 286 2.85 0. + 287 2.86 0. + 288 2.87 0. + 289 2.88 0. + 290 2.89 0. + 291 2.90 0. + 292 2.91 0. + 293 2.92 0. + 294 2.93 0. + 295 2.94 0. + 296 2.95 0. + 297 2.96 0. + 298 2.97 0. + 299 2.98 0. + 300 2.99 0. + 4 + 1 0.0000000000000E+00 -3.9795885599587E+00 + 2 1.0000000000000E-02 -3.9781043889449E+00 + 3 2.0000000000000E-02 -3.9736577278404E+00 + 4 3.0000000000000E-02 -3.9662665940729E+00 + 5 4.0000000000000E-02 -3.9559606882435E+00 + 6 5.0000000000000E-02 -3.9427810946222E+00 + 7 6.0000000000000E-02 -3.9267797994186E+00 + 8 7.0000000000000E-02 -3.9080190921854E+00 + 9 8.0000000000000E-02 -3.8865708656655E+00 + 10 9.0000000000000E-02 -3.8625158306125E+00 + 11 1.0000000000000E-01 -3.8359426656213E+00 + 12 1.1000000000000E-01 -3.8069471216592E+00 + 13 1.2000000000000E-01 -3.7756311028646E+00 + 14 1.3000000000000E-01 -3.7421017437311E+00 + 15 1.4000000000000E-01 -3.7064705030241E+00 + 16 1.5000000000000E-01 -3.6688522916113E+00 + 17 1.6000000000000E-01 -3.6293646504314E+00 + 18 1.7000000000000E-01 -3.5881269915409E+00 + 19 1.8000000000000E-01 -3.5452599110915E+00 + 20 1.9000000000000E-01 -3.5008845814550E+00 + 21 2.0000000000000E-01 -3.4551222249483E+00 + 22 2.1000000000000E-01 -3.4080936696088E+00 + 23 2.2000000000000E-01 -3.3599189830671E+00 + 24 2.3000000000000E-01 -3.3107171805723E+00 + 25 2.4000000000000E-01 -3.2606059984956E+00 + 26 2.5000000000000E-01 -3.2097017252606E+00 + 27 2.6000000000000E-01 -3.1581190796540E+00 + 28 2.7000000000000E-01 -3.1059711261739E+00 + 29 2.8000000000000E-01 -3.0533692171123E+00 + 30 2.9000000000000E-01 -3.0004229507459E+00 + 31 3.0000000000000E-01 -2.9472401364804E+00 + 32 3.1000000000000E-01 -2.8939267575029E+00 + 33 3.2000000000000E-01 -2.8405869227701E+00 + 34 3.3000000000000E-01 -2.7873228014252E+00 + 35 3.4000000000000E-01 -2.7342345332299E+00 + 36 3.5000000000000E-01 -2.6814201095095E+00 + 37 3.6000000000000E-01 -2.6289752209122E+00 + 38 3.7000000000000E-01 -2.5769930679991E+00 + 39 3.8000000000000E-01 -2.5255641325587E+00 + 40 3.9000000000000E-01 -2.4747759078617E+00 + 41 4.0000000000000E-01 -2.4247125865339E+00 + 42 4.1000000000000E-01 -2.3754547060594E+00 + 43 4.2000000000000E-01 -2.3270787519790E+00 + 44 4.3000000000000E-01 -2.2796567192196E+00 + 45 4.4000000000000E-01 -2.2332556328573E+00 + 46 4.5000000000000E-01 -2.1879370298026E+00 + 47 4.6000000000000E-01 -2.1437564028755E+00 + 48 4.7000000000000E-01 -2.1007626095633E+00 + 49 4.8000000000000E-01 -2.0589972474048E+00 + 50 4.9000000000000E-01 -2.0184939984897E+00 + 51 5.0000000000000E-01 -1.9792779454048E+00 + 52 5.1000000000000E-01 -1.9413648613036E+00 + 53 5.2000000000000E-01 -1.9047604765175E+00 + 54 5.3000000000000E-01 -1.8694597243472E+00 + 55 5.4000000000000E-01 -1.8354459686203E+00 + 56 5.5000000000000E-01 -1.8026902153984E+00 + 57 5.6000000000000E-01 -1.7711503119215E+00 + 58 5.7000000000000E-01 -1.7407705901154E+00 + 59 5.8000000000000E-01 -1.7114886870807E+00 + 60 5.9000000000000E-01 -1.6832451203171E+00 + 61 6.0000000000000E-01 -1.6559842156289E+00 + 62 6.1000000000000E-01 -1.6296537393194E+00 + 63 6.2000000000000E-01 -1.6042045703881E+00 + 64 6.3000000000000E-01 -1.5795904101406E+00 + 65 6.4000000000000E-01 -1.5557675269197E+00 + 66 6.5000000000000E-01 -1.5326945338311E+00 + 67 6.6000000000000E-01 -1.5103321974234E+00 + 68 6.7000000000000E-01 -1.4886432752764E+00 + 69 6.8000000000000E-01 -1.4675923805384E+00 + 70 6.9000000000000E-01 -1.4471458714620E+00 + 71 7.0000000000000E-01 -1.4272717639389E+00 + 72 7.1000000000000E-01 -1.4079396650747E+00 + 73 7.2000000000000E-01 -1.3891207257625E+00 + 74 7.3000000000000E-01 -1.3707876101467E+00 + 75 7.4000000000000E-01 -1.3529144797884E+00 + 76 7.5000000000000E-01 -1.3354769901728E+00 + 77 7.6000000000000E-01 -1.3184522970847E+00 + 78 7.7000000000000E-01 -1.3018190701788E+00 + 79 7.8000000000000E-01 -1.2855575108971E+00 + 80 7.9000000000000E-01 -1.2696493717619E+00 + 81 8.0000000000000E-01 -1.2540779738929E+00 + 82 8.1000000000000E-01 -1.2388282195974E+00 + 83 8.2000000000000E-01 -1.2238865968717E+00 + 84 8.3000000000000E-01 -1.2092411727616E+00 + 85 8.4000000000000E-01 -1.1948815728044E+00 + 86 8.5000000000000E-01 -1.1807989440916E+00 + 87 8.6000000000000E-01 -1.1669858999833E+00 + 88 8.7000000000000E-01 -1.1534364450932E+00 + 89 8.8000000000000E-01 -1.1401458798488E+00 + 90 8.9000000000000E-01 -1.1271106846801E+00 + 91 9.0000000000000E-01 -1.1143283847037E+00 + 92 9.1000000000000E-01 -1.1017973965747E+00 + 93 9.2000000000000E-01 -1.0895168600001E+00 + 94 9.3000000000000E-01 -1.0774864571218E+00 + 95 9.4000000000000E-01 -1.0657062236546E+00 + 96 9.5000000000000E-01 -1.0541763561777E+00 + 97 9.6000000000000E-01 -1.0428970203655E+00 + 98 9.7000000000000E-01 -1.0318681650964E+00 + 99 9.8000000000000E-01 -1.0210893471621E+00 + 100 9.9000000000000E-01 -1.0105595498275E+00 + 101 1.0000000000000E+00 -1.0002770614933E+00 + 102 1.0100000000000E+00 -9.9023943436503E-01 + 103 1.0200000000000E+00 -9.8044329325330E-01 + 104 1.0300000000000E+00 -9.7088446934929E-01 + 105 1.0400000000000E+00 -9.6154639764068E-01 + 106 1.0500000000000E+00 -9.5238867656454E-01 + 107 1.0600000000000E+00 -9.4340380410165E-01 + 108 1.0700000000000E+00 -9.3458683510702E-01 + 109 1.0800000000000E+00 -9.2593320036767E-01 + 110 1.0900000000000E+00 -9.1743834511925E-01 + 111 1.1000000000000E+00 -9.0909794250845E-01 + 112 1.1100000000000E+00 -9.0090781821956E-01 + 113 1.1200000000000E+00 -8.9286394693283E-01 + 114 1.1300000000000E+00 -8.8496244581669E-01 + 115 1.1400000000000E+00 -8.7719956827850E-01 + 116 1.1500000000000E+00 -8.6957169804549E-01 + 117 1.1600000000000E+00 -8.6207534353934E-01 + 118 1.1700000000000E+00 -8.5470713255595E-01 + 119 1.1800000000000E+00 -8.4746380720054E-01 + 120 1.1900000000000E+00 -8.4034221908890E-01 + 121 1.2000000000000E+00 -8.3333932478221E-01 + 122 1.2100000000000E+00 -8.2645218145226E-01 + 123 1.2200000000000E+00 -8.1967794275520E-01 + 124 1.2300000000000E+00 -8.1301385491310E-01 + 125 1.2400000000000E+00 -8.0645725297808E-01 + 126 1.2500000000000E+00 -8.0000555728217E-01 + 127 1.2600000000000E+00 -7.9365627005010E-01 + 128 1.2700000000000E+00 -7.8740697217727E-01 + 129 1.2800000000000E+00 -7.8125532015697E-01 + 130 1.2900000000000E+00 -7.7519904314694E-01 + 131 1.3000000000000E+00 -7.6923594018049E-01 + 132 1.3100000000000E+00 -7.6336387749281E-01 + 133 1.3200000000000E+00 -7.5758078597961E-01 + 134 1.3300000000000E+00 -7.5188465876710E-01 + 135 1.3400000000000E+00 -7.4627354888474E-01 + 136 1.3500000000000E+00 -7.4074556705320E-01 + 137 1.3600000000000E+00 -7.3529887955817E-01 + 138 1.3700000000000E+00 -7.2993170622514E-01 + 139 1.3800000000000E+00 -7.2464231847868E-01 + 140 1.3900000000000E+00 -7.1942903748671E-01 + 141 1.4000000000000E+00 -7.1429023238345E-01 + 142 1.4100000000000E+00 -7.0922431856888E-01 + 143 1.4200000000000E+00 -7.0422975607968E-01 + 144 1.4300000000000E+00 -6.9930504802832E-01 + 145 1.4400000000000E+00 -6.9444873910728E-01 + 146 1.4500000000000E+00 -6.8965941415582E-01 + 147 1.4600000000000E+00 -6.8493569678395E-01 + 148 1.4700000000000E+00 -6.8027624805523E-01 + 149 1.4800000000000E+00 -6.7567976522039E-01 + 150 1.4900000000000E+00 -6.7114498050304E-01 + 151 1.5000000000000E+00 -6.6667065993388E-01 + 152 1.5100000000000E+00 -6.6225560223249E-01 + 153 1.5200000000000E+00 -6.5789863772994E-01 + 154 1.5300000000000E+00 -6.5359862733743E-01 + 155 1.5400000000000E+00 -6.4935446155301E-01 + 156 1.5500000000000E+00 -6.4516505950603E-01 + 157 1.5600000000000E+00 -6.4102936804187E-01 + 158 1.5700000000000E+00 -6.3694636083640E-01 + 159 1.5800000000000E+00 -6.3291503754963E-01 + 160 1.5900000000000E+00 -6.2893442300613E-01 + 161 1.6000000000000E+00 -6.2500356641064E-01 + 162 1.6100000000000E+00 -6.2112154058981E-01 + 163 1.6200000000000E+00 -6.1728744126360E-01 + 164 1.6300000000000E+00 -6.1350038634246E-01 + 165 1.6400000000000E+00 -6.0975951525164E-01 + 166 1.6500000000000E+00 -6.0606398827856E-01 + 167 1.6600000000000E+00 -6.0241298594475E-01 + 168 1.6700000000000E+00 -5.9880570839963E-01 + 169 1.6800000000000E+00 -5.9524137483715E-01 + 170 1.6900000000000E+00 -5.9171922293171E-01 + 171 1.7000000000000E+00 -5.8823850829450E-01 + 172 1.7100000000000E+00 -5.8479850394946E-01 + 173 1.7200000000000E+00 -5.8139849982720E-01 + 174 1.7300000000000E+00 -5.7803780227574E-01 + 175 1.7400000000000E+00 -5.7471573358933E-01 + 176 1.7500000000000E+00 -5.7143163155249E-01 + 177 1.7600000000000E+00 -5.6818484900036E-01 + 178 1.7700000000000E+00 -5.6497475339313E-01 + 179 1.7800000000000E+00 -5.6180072640516E-01 + 180 1.7900000000000E+00 -5.5866216352871E-01 + 181 1.8000000000000E+00 -5.5555847368893E-01 + 182 1.8100000000000E+00 -5.5248907887400E-01 + 183 1.8200000000000E+00 -5.4945341377523E-01 + 184 1.8300000000000E+00 -5.4645092544074E-01 + 185 1.8400000000000E+00 -5.4348107293936E-01 + 186 1.8500000000000E+00 -5.4054332703555E-01 + 187 1.8600000000000E+00 -5.3763716987540E-01 + 188 1.8700000000000E+00 -5.3476209468217E-01 + 189 1.8800000000000E+00 -5.3191760546164E-01 + 190 1.8900000000000E+00 -5.2910321671671E-01 + 191 1.9000000000000E+00 -5.2631845317157E-01 + 192 1.9100000000000E+00 -5.2356284950382E-01 + 193 1.9200000000000E+00 -5.2083595008521E-01 + 194 1.9300000000000E+00 -5.1813730873088E-01 + 195 1.9400000000000E+00 -5.1546648845561E-01 + 196 1.9500000000000E+00 -5.1282306123796E-01 + 197 1.9600000000000E+00 -5.1020660779190E-01 + 198 1.9700000000000E+00 -5.0761671734480E-01 + 199 1.9800000000000E+00 -5.0505298742259E-01 + 200 1.9900000000000E+00 -5.0251502364121E-01 + 201 2.0000000000000E+00 -5.0000243950439E-01 + 202 2.0100000000000E+00 -4.9751485620745E-01 + 203 2.0200000000000E+00 -4.9505190244688E-01 + 204 2.0300000000000E+00 -4.9261321423559E-01 + 205 2.0400000000000E+00 -4.9019843472355E-01 + 206 2.0500000000000E+00 -4.8780721402422E-01 + 207 2.0600000000000E+00 -4.8543920904329E-01 + 208 2.0700000000000E+00 -4.8309408331775E-01 + 209 2.0800000000000E+00 -4.8077150685740E-01 + 210 2.0900000000000E+00 -4.7847115598524E-01 + 211 2.1000000000000E+00 -4.7619271318943E-01 + 212 2.1100000000000E+00 -4.7393586697788E-01 + 213 2.1200000000000E+00 -4.7170031173602E-01 + 214 2.1300000000000E+00 -4.6948574758859E-01 + 215 2.1400000000000E+00 -4.6729188026561E-01 + 216 2.1500000000000E+00 -4.6511842097201E-01 + 217 2.1600000000000E+00 -4.6296508626095E-01 + 218 2.1700000000000E+00 -4.6083159791048E-01 + 219 2.1800000000000E+00 -4.5871768280377E-01 + 220 2.1900000000000E+00 -4.5662307281262E-01 + 221 2.2000000000000E+00 -4.5454750468400E-01 + 222 2.2100000000000E+00 -4.5249071992972E-01 + 223 2.2200000000000E+00 -4.5045246471921E-01 + 224 2.2300000000000E+00 -4.4843248977501E-01 + 225 2.2400000000000E+00 -4.4643055027120E-01 + 226 2.2500000000000E+00 -4.4444640573444E-01 + 227 2.2600000000000E+00 -4.4247981994769E-01 + 228 2.2700000000000E+00 -4.4053056085643E-01 + 229 2.2800000000000E+00 -4.3859840047741E-01 + 230 2.2900000000000E+00 -4.3668311480975E-01 + 231 2.3000000000000E+00 -4.3478448374830E-01 + 232 2.3100000000000E+00 -4.3290229099948E-01 + 233 2.3200000000000E+00 -4.3103632399896E-01 + 234 2.3300000000000E+00 -4.2918637383169E-01 + 235 2.3400000000000E+00 -4.2735223515394E-01 + 236 2.3500000000000E+00 -4.2553370611737E-01 + 237 2.3600000000000E+00 -4.2373058829484E-01 + 238 2.3700000000000E+00 -4.2194268660827E-01 + 239 2.3800000000000E+00 -4.2016980925841E-01 + 240 2.3900000000000E+00 -4.1841176765607E-01 + 241 2.4000000000000E+00 -4.1666837635532E-01 + 242 2.4100000000000E+00 -4.1493945298832E-01 + 243 2.4200000000000E+00 -4.1322481820161E-01 + 244 2.4300000000000E+00 -4.1152429559414E-01 + 245 2.4400000000000E+00 -4.0983771165682E-01 + 246 2.4500000000000E+00 -4.0816489571344E-01 + 247 2.4600000000000E+00 -4.0650567986309E-01 + 248 2.4700000000000E+00 -4.0485989892398E-01 + 249 2.4800000000000E+00 -4.0322739037860E-01 + 250 2.4900000000000E+00 -4.0160799432027E-01 + 251 2.5000000000000E+00 -4.0000155340091E-01 + 252 2.5100000000000E+00 -3.9840791278000E-01 + 253 2.5200000000000E+00 -3.9682692007492E-01 + 254 2.5300000000000E+00 -3.9525842531230E-01 + 255 2.5400000000000E+00 -3.9370228088057E-01 + 256 2.5500000000000E+00 -3.9215834148374E-01 + 257 2.5600000000000E+00 -3.9062646409622E-01 + 258 2.5700000000000E+00 -3.8910650791845E-01 + 259 2.5800000000000E+00 -3.8759833433382E-01 + 260 2.5900000000000E+00 -3.8610180686656E-01 + 261 2.6000000000000E+00 -3.8461679114074E-01 + 262 2.6100000000000E+00 -3.8314315483975E-01 + 263 2.6200000000000E+00 -3.8168076766702E-01 + 264 2.6300000000000E+00 -3.8022950130788E-01 + 265 2.6400000000000E+00 -3.7878922939185E-01 + 266 2.6500000000000E+00 -3.7735982745577E-01 + 267 2.6600000000000E+00 -3.7594117290831E-01 + 268 2.6700000000000E+00 -3.7453314499478E-01 + 269 2.6800000000000E+00 -3.7313562476259E-01 + 270 2.6900000000000E+00 -3.7174849502811E-01 + 271 2.7000000000000E+00 -3.7037164034396E-01 + 272 2.7100000000000E+00 -3.6900494696648E-01 + 273 2.7200000000000E+00 -3.6764830282478E-01 + 274 2.7300000000000E+00 -3.6630159749024E-01 + 275 2.7400000000000E+00 -3.6496472214625E-01 + 276 2.7500000000000E+00 -3.6363756955891E-01 + 277 2.7600000000000E+00 -3.6232003404844E-01 + 278 2.7700000000000E+00 -3.6101201146117E-01 + 279 2.7800000000000E+00 -3.5971339914209E-01 + 280 2.7900000000000E+00 -3.5842409590788E-01 + 281 2.8000000000000E+00 -3.5714400202061E-01 + 282 2.8100000000000E+00 -3.5587301916221E-01 + 283 2.8200000000000E+00 -3.5461105040917E-01 + 284 2.8300000000000E+00 -3.5335800020783E-01 + 285 2.8400000000000E+00 -3.5211377435043E-01 + 286 2.8500000000000E+00 -3.5087827995140E-01 + 287 2.8600000000000E+00 -3.4965142542416E-01 + 288 2.8700000000000E+00 -3.4843312045859E-01 + 289 2.8800000000000E+00 -3.4722327599894E-01 + 290 2.8900000000000E+00 -3.4602180422198E-01 + 291 2.9000000000000E+00 -3.4482861851583E-01 + 292 2.9100000000000E+00 -3.4364363345909E-01 + 293 2.9200000000000E+00 -3.4246676480053E-01 + 294 2.9300000000000E+00 -3.4129792943903E-01 + 295 2.9400000000000E+00 -3.4013704540409E-01 + 296 2.9500000000000E+00 -3.3898403183664E-01 + 297 2.9600000000000E+00 -3.3783880897025E-01 + 298 2.9700000000000E+00 -3.3670129811273E-01 + 299 2.9800000000000E+00 -3.3557142162820E-01 + 300 2.9900000000000E+00 -3.3444910291930E-01 + 1 0.0000000000000E+00 2.4348481260391E+00 3.6934265623702E+00 0.0000000000000E+00 + 2 1.0000000000000E-02 2.4341984982802E+00 3.6186233423770E+00 0.0000000000000E+00 + 3 2.0000000000000E-02 2.4322509563068E+00 3.5454614643782E+00 0.0000000000000E+00 + 4 3.0000000000000E-02 2.4290095249880E+00 3.4738092030502E+00 0.0000000000000E+00 + 5 4.0000000000000E-02 2.4244809058423E+00 3.4036047330863E+00 0.0000000000000E+00 + 6 5.0000000000000E-02 2.4186744669193E+00 3.3348112964962E+00 0.0000000000000E+00 + 7 6.0000000000000E-02 2.4116022280920E+00 3.2673987404055E+00 0.0000000000000E+00 + 8 7.0000000000000E-02 2.4032788410720E+00 3.2013395730117E+00 0.0000000000000E+00 + 9 8.0000000000000E-02 2.3937215634589E+00 3.1366076853577E+00 0.0000000000000E+00 + 10 9.0000000000000E-02 2.3829502260142E+00 3.0731778341375E+00 0.0000000000000E+00 + 11 1.0000000000000E-01 2.3709871922817E+00 3.0110254008914E+00 0.0000000000000E+00 + 12 1.1000000000000E-01 2.3578573096510E+00 2.9501262685663E+00 0.0000000000000E+00 + 13 1.2000000000000E-01 2.3435878509704E+00 2.8904567537243E+00 0.0000000000000E+00 + 14 1.3000000000000E-01 2.3282084458686E+00 2.8319935673693E+00 0.0000000000000E+00 + 15 1.4000000000000E-01 2.3117510010372E+00 2.7747137914169E+00 0.0000000000000E+00 + 16 1.5000000000000E-01 2.2942496088511E+00 2.7185948641152E+00 0.0000000000000E+00 + 17 1.6000000000000E-01 2.2757404438724E+00 2.6636145707581E+00 0.0000000000000E+00 + 18 1.7000000000000E-01 2.2562616469727E+00 2.6097510375977E+00 0.0000000000000E+00 + 19 1.8000000000000E-01 2.2358531970285E+00 2.5569827277073E+00 0.0000000000000E+00 + 20 1.9000000000000E-01 2.2145567703817E+00 2.5052884380304E+00 0.0000000000000E+00 + 21 2.0000000000000E-01 2.1924155885037E+00 2.4546472971340E+00 0.0000000000000E+00 + 22 2.1000000000000E-01 2.1694742545572E+00 2.4050387633567E+00 0.0000000000000E+00 + 23 2.2000000000000E-01 2.1457785797959E+00 2.3564426231500E+00 0.0000000000000E+00 + 24 2.3000000000000E-01 2.1213754009853E+00 2.3088389894833E+00 0.0000000000000E+00 + 25 2.4000000000000E-01 2.0963123902454E+00 2.2622083002241E+00 0.0000000000000E+00 + 26 2.5000000000000E-01 2.0706378589156E+00 2.2165313164398E+00 0.0000000000000E+00 + 27 2.6000000000000E-01 2.0444005572081E+00 2.1717891205847E+00 0.0000000000000E+00 + 28 2.7000000000000E-01 2.0176494715482E+00 2.1279631145520E+00 0.0000000000000E+00 + 29 2.8000000000000E-01 1.9904336215900E+00 2.0850350175784E+00 0.0000000000000E+00 + 30 2.9000000000000E-01 1.9628018589498E+00 2.0429868639979E+00 0.0000000000000E+00 + 31 3.0000000000000E-01 1.9348026697060E+00 2.0018010008445E+00 0.0000000000000E+00 + 32 3.1000000000000E-01 1.9064839826743E+00 1.9614600853059E+00 0.0000000000000E+00 + 33 3.2000000000000E-01 1.8778929853946E+00 1.9219470820358E+00 0.0000000000000E+00 + 34 3.3000000000000E-01 1.8490759496421E+00 1.8832452603299E+00 0.0000000000000E+00 + 35 3.4000000000000E-01 1.8200780681199E+00 1.8453381911752E+00 0.0000000000000E+00 + 36 3.5000000000000E-01 1.7909433038058E+00 1.8082097441796E+00 0.0000000000000E+00 + 37 3.6000000000000E-01 1.7617142532034E+00 1.7718440843917E+00 0.0000000000000E+00 + 38 3.7000000000000E-01 1.7324320245168E+00 1.7362256690199E+00 0.0000000000000E+00 + 39 3.8000000000000E-01 1.7031361315098E+00 1.7013392440587E+00 0.0000000000000E+00 + 40 3.9000000000000E-01 1.6738644035511E+00 1.6671698408316E+00 0.0000000000000E+00 + 41 4.0000000000000E-01 1.6446529120790E+00 1.6337027724597E+00 0.0000000000000E+00 + 42 4.1000000000000E-01 1.6155359134614E+00 1.6009236302635E+00 0.0000000000000E+00 + 43 4.2000000000000E-01 1.5865458079694E+00 1.5688182801054E+00 0.0000000000000E+00 + 44 4.3000000000000E-01 1.5577131143506E+00 1.5373728586826E+00 0.0000000000000E+00 + 45 4.4000000000000E-01 1.5290664592677E+00 1.5065737697747E+00 0.0000000000000E+00 + 46 4.5000000000000E-01 1.5006325806757E+00 1.4764076804558E+00 0.0000000000000E+00 + 47 4.6000000000000E-01 1.4724363440465E+00 1.4468615172759E+00 0.0000000000000E+00 + 48 4.7000000000000E-01 1.4445007702121E+00 1.4179224624182E+00 0.0000000000000E+00 + 49 4.8000000000000E-01 1.4168470734964E+00 1.3895779498384E+00 0.0000000000000E+00 + 50 4.9000000000000E-01 1.3894947087320E+00 1.3618156613915E+00 0.0000000000000E+00 + 51 5.0000000000000E-01 1.3624614257229E+00 1.3346235229507E+00 0.0000000000000E+00 + 52 5.1000000000000E-01 1.3357633297063E+00 1.3079897005248E+00 0.0000000000000E+00 + 53 5.2000000000000E-01 1.3094149463902E+00 1.2819025963761E+00 0.0000000000000E+00 + 54 5.3000000000000E-01 1.2834292901985E+00 1.2563508451458E+00 0.0000000000000E+00 + 55 5.4000000000000E-01 1.2578179344308E+00 1.2313233099888E+00 0.0000000000000E+00 + 56 5.5000000000000E-01 1.2325910821458E+00 1.2068090787231E+00 0.0000000000000E+00 + 57 5.6000000000000E-01 1.2077576366971E+00 1.1827974599960E+00 0.0000000000000E+00 + 58 5.7000000000000E-01 1.1833252709820E+00 1.1592779794706E+00 0.0000000000000E+00 + 59 5.8000000000000E-01 1.1593004946090E+00 1.1362403760366E+00 0.0000000000000E+00 + 60 5.9000000000000E-01 1.1356887183324E+00 1.1136745980467E+00 0.0000000000000E+00 + 61 6.0000000000000E-01 1.1124943152485E+00 1.0915707995815E+00 0.0000000000000E+00 + 62 6.1000000000000E-01 1.0897206784178E+00 1.0699193367456E+00 0.0000000000000E+00 + 63 6.2000000000000E-01 1.0673702747225E+00 1.0487107639968E+00 0.0000000000000E+00 + 64 6.3000000000000E-01 1.0454446949138E+00 1.0279358305104E+00 0.0000000000000E+00 + 65 6.4000000000000E-01 1.0239446999298E+00 1.0075854765796E+00 0.0000000000000E+00 + 66 6.5000000000000E-01 1.0028702636821E+00 9.8765083005489E-01 0.0000000000000E+00 + 67 6.6000000000000E-01 9.8222061260796E-01 9.6812320282259E-01 0.0000000000000E+00 + 68 6.7000000000000E-01 9.6199426236604E-01 9.4899408732494E-01 0.0000000000000E+00 + 69 6.8000000000000E-01 9.4218905211993E-01 9.3025515312185E-01 0.0000000000000E+00 + 70 6.9000000000000E-01 9.2280217689591E-01 9.1189824349594E-01 0.0000000000000E+00 + 71 7.0000000000000E-01 9.0383021852855E-01 8.9391537210172E-01 0.0000000000000E+00 + 72 7.1000000000000E-01 8.8526917571407E-01 8.7629871965944E-01 0.0000000000000E+00 + 73 7.2000000000000E-01 8.6711449368086E-01 8.5904063069444E-01 0.0000000000000E+00 + 74 7.3000000000000E-01 8.4936109395953E-01 8.4213361032260E-01 0.0000000000000E+00 + 75 7.4000000000000E-01 8.3200340469247E-01 8.2557032108222E-01 0.0000000000000E+00 + 76 7.5000000000000E-01 8.1503539186812E-01 8.0934357981281E-01 0.0000000000000E+00 + 77 7.6000000000000E-01 7.9845059179945E-01 7.9344635458114E-01 0.0000000000000E+00 + 78 7.7000000000000E-01 7.8224214509132E-01 7.7787176165458E-01 0.0000000000000E+00 + 79 7.8000000000000E-01 7.6640283226121E-01 7.6261306252209E-01 0.0000000000000E+00 + 80 7.9000000000000E-01 7.5092511109315E-01 7.4766366096287E-01 0.0000000000000E+00 + 81 8.0000000000000E-01 7.3580115571881E-01 7.3301710016257E-01 0.0000000000000E+00 + 82 8.1000000000000E-01 7.2102289733488E-01 7.1866705987726E-01 0.0000000000000E+00 + 83 8.2000000000000E-01 7.0658206638373E-01 7.0460735364485E-01 0.0000000000000E+00 + 84 8.3000000000000E-01 6.9247023594779E-01 6.9083192604388E-01 0.0000000000000E+00 + 85 8.4000000000000E-01 6.7867886603777E-01 6.7733484999964E-01 0.0000000000000E+00 + 86 8.5000000000000E-01 6.6519934839395E-01 6.6411032413712E-01 0.0000000000000E+00 + 87 8.6000000000000E-01 6.5202305136814E-01 6.5115267018073E-01 0.0000000000000E+00 + 88 8.7000000000000E-01 6.3914136441357E-01 6.3845633040041E-01 0.0000000000000E+00 + 89 8.8000000000000E-01 6.2654574168199E-01 6.2601586510377E-01 0.0000000000000E+00 + 90 8.9000000000000E-01 6.1422774421117E-01 6.1382595017392E-01 0.0000000000000E+00 + 91 9.0000000000000E-01 6.0217908018323E-01 6.0188137465262E-01 0.0000000000000E+00 + 92 9.1000000000000E-01 5.9039164274441E-01 5.9017703836814E-01 0.0000000000000E+00 + 93 9.2000000000000E-01 5.7885754489933E-01 5.7870794960774E-01 0.0000000000000E+00 + 94 9.3000000000000E-01 5.6756915102750E-01 5.6746922283390E-01 0.0000000000000E+00 + 95 9.4000000000000E-01 5.5651910461594E-01 5.5645607644405E-01 0.0000000000000E+00 + 96 9.5000000000000E-01 5.4570035185776E-01 5.4566383057331E-01 0.0000000000000E+00 + 97 9.6000000000000E-01 5.3510616083139E-01 5.3508790493955E-01 0.0000000000000E+00 + 98 9.7000000000000E-01 5.2473013604769E-01 5.2472381673036E-01 0.0000000000000E+00 + 99 9.8000000000000E-01 5.1456622822945E-01 5.1456717853144E-01 0.0000000000000E+00 + 100 9.9000000000000E-01 5.0460873926085E-01 5.0461369629562E-01 0.0000000000000E+00 + 101 1.0000000000000E+00 4.9485232225887E-01 4.9485916735226E-01 0.0000000000000E+00 + 102 1.0100000000000E+00 4.8529197699346E-01 4.8529947845616E-01 0.0000000000000E+00 + 103 1.0200000000000E+00 4.7592304104206E-01 4.7593060387566E-01 0.0000000000000E+00 + 104 1.0300000000000E+00 4.6674117665991E-01 4.6674860351910E-01 0.0000000000000E+00 + 105 1.0400000000000E+00 4.5774235123619E-01 4.5774962109925E-01 0.0000000000000E+00 + 106 1.0500000000000E+00 4.4892276567642E-01 4.4892988233506E-01 0.0000000000000E+00 + 107 1.0600000000000E+00 4.4027872628753E-01 4.4028569319007E-01 0.0000000000000E+00 + 108 1.0700000000000E+00 4.3180661706159E-01 4.3181343814694E-01 0.0000000000000E+00 + 109 1.0800000000000E+00 4.2350289946121E-01 4.2350957851757E-01 0.0000000000000E+00 + 110 1.0900000000000E+00 4.1536411009517E-01 4.1537065078806E-01 0.0000000000000E+00 + 111 1.1000000000000E+00 4.0738685911466E-01 4.0739326499809E-01 0.0000000000000E+00 + 112 1.1100000000000E+00 3.9956782863410E-01 3.9957410315396E-01 0.0000000000000E+00 + 113 1.1200000000000E+00 3.9190377117724E-01 3.9190991767490E-01 0.0000000000000E+00 + 114 1.1300000000000E+00 3.8439150815599E-01 3.8439752987183E-01 0.0000000000000E+00 + 115 1.1400000000000E+00 3.7702792838146E-01 3.7703382845820E-01 0.0000000000000E+00 + 116 1.1500000000000E+00 3.6980998660620E-01 3.6981576809220E-01 0.0000000000000E+00 + 117 1.1600000000000E+00 3.6273470209746E-01 3.6274036794984E-01 0.0000000000000E+00 + 118 1.1700000000000E+00 3.5579915724055E-01 3.5580471032824E-01 0.0000000000000E+00 + 119 1.1800000000000E+00 3.4900049617201E-01 3.4900593927869E-01 0.0000000000000E+00 + 120 1.1900000000000E+00 3.4233592344191E-01 3.4234125926881E-01 0.0000000000000E+00 + 121 1.2000000000000E+00 3.3580270270467E-01 3.3580793387335E-01 0.0000000000000E+00 + 122 1.2100000000000E+00 3.2939815543800E-01 3.2940328449297E-01 0.0000000000000E+00 + 123 1.2200000000000E+00 3.2311965968933E-01 3.2312468910055E-01 0.0000000000000E+00 + 124 1.2300000000000E+00 3.1696464884912E-01 3.1696958101454E-01 0.0000000000000E+00 + 125 1.2400000000000E+00 3.1093061045076E-01 3.1093544769861E-01 0.0000000000000E+00 + 126 1.2500000000000E+00 3.0501508499622E-01 3.0501982958736E-01 0.0000000000000E+00 + 127 1.2600000000000E+00 2.9921566480727E-01 2.9922031893737E-01 0.0000000000000E+00 + 128 1.2700000000000E+00 2.9352999290142E-01 2.9353455870311E-01 0.0000000000000E+00 + 129 1.2800000000000E+00 2.8795576189245E-01 2.8796024143735E-01 0.0000000000000E+00 + 130 1.2900000000000E+00 2.8249071291465E-01 2.8249510821538E-01 0.0000000000000E+00 + 131 1.3000000000000E+00 2.7713263457063E-01 2.7713694758272E-01 0.0000000000000E+00 + 132 1.3100000000000E+00 2.7187936190197E-01 2.7188359452571E-01 0.0000000000000E+00 + 133 1.3200000000000E+00 2.6672877538240E-01 2.6673292946463E-01 0.0000000000000E+00 + 134 1.3300000000000E+00 2.6167879993299E-01 2.6168287726880E-01 0.0000000000000E+00 + 135 1.3400000000000E+00 2.5672740395878E-01 2.5673140629321E-01 0.0000000000000E+00 + 136 1.3500000000000E+00 2.5187259840669E-01 2.5187652743632E-01 0.0000000000000E+00 + 137 1.3600000000000E+00 2.4711243584393E-01 2.4711629321842E-01 0.0000000000000E+00 + 138 1.3700000000000E+00 2.4244500955674E-01 2.4244879688033E-01 0.0000000000000E+00 + 139 1.3800000000000E+00 2.3786845266887E-01 2.3787217150185E-01 0.0000000000000E+00 + 140 1.3900000000000E+00 2.3338093727951E-01 2.3338458913958E-01 0.0000000000000E+00 + 141 1.4000000000000E+00 2.2898067362010E-01 2.2898425998372E-01 0.0000000000000E+00 + 142 1.4100000000000E+00 2.2466590922978E-01 2.2466943153350E-01 0.0000000000000E+00 + 143 1.4200000000000E+00 2.2043492814902E-01 2.2043838779070E-01 0.0000000000000E+00 + 144 1.4300000000000E+00 2.1628605013096E-01 2.1628944847100E-01 0.0000000000000E+00 + 145 1.4400000000000E+00 2.1221762987024E-01 2.1222096823275E-01 0.0000000000000E+00 + 146 1.4500000000000E+00 2.0822805624877E-01 2.0823133592271E-01 0.0000000000000E+00 + 147 1.4600000000000E+00 2.0431575159825E-01 2.0431897383849E-01 0.0000000000000E+00 + 148 1.4700000000000E+00 2.0047917097891E-01 2.0048233700731E-01 0.0000000000000E+00 + 149 1.4800000000000E+00 1.9671680147423E-01 1.9671991248066E-01 0.0000000000000E+00 + 150 1.4900000000000E+00 1.9302716150128E-01 1.9303021864458E-01 0.0000000000000E+00 + 151 1.5000000000000E+00 1.8940880013626E-01 1.8941180454520E-01 0.0000000000000E+00 + 152 1.5100000000000E+00 1.8586029645500E-01 1.8586324922922E-01 0.0000000000000E+00 + 153 1.5200000000000E+00 1.8238025888808E-01 1.8238316109895E-01 0.0000000000000E+00 + 154 1.5300000000000E+00 1.7896732459018E-01 1.7897017728167E-01 0.0000000000000E+00 + 155 1.5400000000000E+00 1.7562015882342E-01 1.7562296301291E-01 0.0000000000000E+00 + 156 1.5500000000000E+00 1.7233745435435E-01 1.7234021103347E-01 0.0000000000000E+00 + 157 1.5600000000000E+00 1.6911793086430E-01 1.6912064099965E-01 0.0000000000000E+00 + 158 1.5700000000000E+00 1.6596033437278E-01 1.6596299890673E-01 0.0000000000000E+00 + 159 1.5800000000000E+00 1.6286343667366E-01 1.6286605652501E-01 0.0000000000000E+00 + 160 1.5900000000000E+00 1.5982603478381E-01 1.5982861084857E-01 0.0000000000000E+00 + 161 1.6000000000000E+00 1.5684695040402E-01 1.5684948355600E-01 0.0000000000000E+00 + 162 1.6100000000000E+00 1.5392502939175E-01 1.5392752048328E-01 0.0000000000000E+00 + 163 1.6200000000000E+00 1.5105914124565E-01 1.5106159110818E-01 0.0000000000000E+00 + 164 1.6300000000000E+00 1.4824817860147E-01 1.4825058804616E-01 0.0000000000000E+00 + 165 1.6400000000000E+00 1.4549105673906E-01 1.4549342655741E-01 0.0000000000000E+00 + 166 1.6500000000000E+00 1.4278671310036E-01 1.4278904406476E-01 0.0000000000000E+00 + 167 1.6600000000000E+00 1.4013410681803E-01 1.4013639968233E-01 0.0000000000000E+00 + 168 1.6700000000000E+00 1.3753221825448E-01 1.3753447375449E-01 0.0000000000000E+00 + 169 1.6800000000000E+00 1.3498004855113E-01 1.3498226740517E-01 0.0000000000000E+00 + 170 1.6900000000000E+00 1.3247661918759E-01 1.3247880209697E-01 0.0000000000000E+00 + 171 1.7000000000000E+00 1.3002097155061E-01 1.3002311920011E-01 0.0000000000000E+00 + 172 1.7100000000000E+00 1.2761216651254E-01 1.2761427957091E-01 0.0000000000000E+00 + 173 1.7200000000000E+00 1.2524928401908E-01 1.2525136313946E-01 0.0000000000000E+00 + 174 1.7300000000000E+00 1.2293142268618E-01 1.2293346850655E-01 0.0000000000000E+00 + 175 1.7400000000000E+00 1.2065769940574E-01 1.2065971254933E-01 0.0000000000000E+00 + 176 1.7500000000000E+00 1.1842724896006E-01 1.1842923003581E-01 0.0000000000000E+00 + 177 1.7600000000000E+00 1.1623922364482E-01 1.1624117324770E-01 0.0000000000000E+00 + 178 1.7700000000000E+00 1.1409279290024E-01 1.1409471161170E-01 0.0000000000000E+00 + 179 1.7800000000000E+00 1.1198714295050E-01 1.1198903133881E-01 0.0000000000000E+00 + 180 1.7900000000000E+00 1.0992147645096E-01 1.0992333507158E-01 0.0000000000000E+00 + 181 1.8000000000000E+00 1.0789501214322E-01 1.0789684153917E-01 0.0000000000000E+00 + 182 1.8100000000000E+00 1.0590698451774E-01 1.0590878521989E-01 0.0000000000000E+00 + 183 1.8200000000000E+00 1.0395664348380E-01 1.0395841601125E-01 0.0000000000000E+00 + 184 1.8300000000000E+00 1.0204325404678E-01 1.0204499890715E-01 0.0000000000000E+00 + 185 1.8400000000000E+00 1.0016609599248E-01 1.0016781368222E-01 0.0000000000000E+00 + 186 1.8500000000000E+00 9.8324463578338E-02 9.8326154583020E-02 0.0000000000000E+00 + 187 1.8600000000000E+00 9.6517665231390E-02 9.6519330026023E-02 0.0000000000000E+00 + 188 1.8700000000000E+00 9.4745023252891E-02 9.4746662302180E-02 0.0000000000000E+00 + 189 1.8800000000000E+00 9.3005873529328E-02 9.3007487287951E-02 0.0000000000000E+00 + 190 1.8900000000000E+00 9.1299565249767E-02 9.1301154162640E-02 0.0000000000000E+00 + 191 1.9000000000000E+00 8.9625460629353E-02 8.9627025131883E-02 0.0000000000000E+00 + 192 1.9100000000000E+00 8.7982934638836E-02 8.7984475157171E-02 0.0000000000000E+00 + 193 1.9200000000000E+00 8.6371374739978E-02 8.6372891691246E-02 0.0000000000000E+00 + 194 1.9300000000000E+00 8.4790180626716E-02 8.4791674419259E-02 0.0000000000000E+00 + 195 1.9400000000000E+00 8.3238763971944E-02 8.3240235005542E-02 0.0000000000000E+00 + 196 1.9500000000000E+00 8.1716548179789E-02 8.1717996845881E-02 0.0000000000000E+00 + 197 1.9600000000000E+00 8.0222968143252E-02 8.0224394825149E-02 0.0000000000000E+00 + 198 1.9700000000000E+00 7.8757470007104E-02 7.8758875080194E-02 0.0000000000000E+00 + 199 1.9800000000000E+00 7.7319510935900E-02 7.7320894767850E-02 0.0000000000000E+00 + 200 1.9900000000000E+00 7.5908558887014E-02 7.5909921837961E-02 0.0000000000000E+00 + 201 2.0000000000000E+00 7.4524092388564E-02 7.4525434811308E-02 0.0000000000000E+00 + 202 2.0100000000000E+00 7.3165600322127E-02 7.3166922562309E-02 0.0000000000000E+00 + 203 2.0200000000000E+00 7.1832581710133E-02 7.1833884106419E-02 0.0000000000000E+00 + 204 2.0300000000000E+00 7.0524545507831E-02 7.0525828392078E-02 0.0000000000000E+00 + 205 2.0400000000000E+00 6.9241010399720E-02 6.9242274097149E-02 0.0000000000000E+00 + 206 2.0500000000000E+00 6.7981504600358E-02 6.7982749429710E-02 0.0000000000000E+00 + 207 2.0600000000000E+00 6.6745565659407E-02 6.6746791933124E-02 0.0000000000000E+00 + 208 2.0700000000000E+00 6.5532740270957E-02 6.5533948295260E-02 0.0000000000000E+00 + 209 2.0800000000000E+00 6.4342584086802E-02 6.4343774161815E-02 0.0000000000000E+00 + 210 2.0900000000000E+00 6.3174661533569E-02 6.3175833953676E-02 0.0000000000000E+00 + 211 2.1000000000000E+00 6.2028545634178E-02 6.2029700688036E-02 0.0000000000000E+00 + 212 2.1100000000000E+00 6.0903817832769E-02 6.0904955803432E-02 0.0000000000000E+00 + 213 2.1200000000000E+00 5.9800067823409E-02 5.9801188988475E-02 0.0000000000000E+00 + 214 2.1300000000000E+00 5.8716893382482E-02 5.8717998014217E-02 0.0000000000000E+00 + 215 2.1400000000000E+00 5.7653900204615E-02 5.7654988570079E-02 0.0000000000000E+00 + 216 2.1500000000000E+00 5.6610701742080E-02 5.6611774103249E-02 0.0000000000000E+00 + 217 2.1600000000000E+00 5.5586919047600E-02 5.5587975661486E-02 0.0000000000000E+00 + 218 2.1700000000000E+00 5.4582180620479E-02 5.4583221739243E-02 0.0000000000000E+00 + 219 2.1800000000000E+00 5.3596122255973E-02 5.3597148127039E-02 0.0000000000000E+00 + 220 2.1900000000000E+00 5.2628386897844E-02 5.2629397764008E-02 0.0000000000000E+00 + 221 2.2000000000000E+00 5.1678624494017E-02 5.1679620593550E-02 0.0000000000000E+00 + 222 2.2100000000000E+00 5.0746491855265E-02 5.0747473422021E-02 0.0000000000000E+00 + 223 2.2200000000000E+00 4.9831652516876E-02 4.9832619780389E-02 0.0000000000000E+00 + 224 2.2300000000000E+00 4.8933776603208E-02 4.8934729788790E-02 0.0000000000000E+00 + 225 2.2400000000000E+00 4.8052540695088E-02 4.8053480023924E-02 0.0000000000000E+00 + 226 2.2500000000000E+00 4.7187627699984E-02 4.7188553389227E-02 0.0000000000000E+00 + 227 2.2600000000000E+00 4.6338726724889E-02 4.6339638987745E-02 0.0000000000000E+00 + 228 2.2700000000000E+00 4.5505532951858E-02 4.5506431997679E-02 0.0000000000000E+00 + 229 2.2800000000000E+00 4.4687747516139E-02 4.4688633550505E-02 0.0000000000000E+00 + 230 2.2900000000000E+00 4.3885077386840E-02 4.3885950611641E-02 0.0000000000000E+00 + 231 2.3000000000000E+00 4.3097235250078E-02 4.3098095863596E-02 0.0000000000000E+00 + 232 2.3100000000000E+00 4.2323939394550E-02 4.2324787591540E-02 0.0000000000000E+00 + 233 2.3200000000000E+00 4.1564913599484E-02 4.1565749571247E-02 0.0000000000000E+00 + 234 2.3300000000000E+00 4.0819887024904E-02 4.0820710959364E-02 0.0000000000000E+00 + 235 2.3400000000000E+00 4.0088594104169E-02 4.0089406185942E-02 0.0000000000000E+00 + 236 2.3500000000000E+00 3.9370774438727E-02 3.9371574849197E-02 0.0000000000000E+00 + 237 2.3600000000000E+00 3.8666172695050E-02 3.8666961612433E-02 0.0000000000000E+00 + 238 2.3700000000000E+00 3.7974538503681E-02 3.7975316103097E-02 0.0000000000000E+00 + 239 2.3800000000000E+00 3.7295626360371E-02 3.7296392813903E-02 0.0000000000000E+00 + 240 2.3900000000000E+00 3.6629195529240E-02 3.6629951006005E-02 0.0000000000000E+00 + 241 2.4000000000000E+00 3.5975009947933E-02 3.5975754614138E-02 0.0000000000000E+00 + 242 2.4100000000000E+00 3.5332838134716E-02 3.5333572153722E-02 0.0000000000000E+00 + 243 2.4200000000000E+00 3.4702453097481E-02 3.4703176629862E-02 0.0000000000000E+00 + 244 2.4300000000000E+00 3.4083632244612E-02 3.4084345448209E-02 0.0000000000000E+00 + 245 2.4400000000000E+00 3.3476157297670E-02 3.3476860327651E-02 0.0000000000000E+00 + 246 2.4500000000000E+00 3.2879814205864E-02 3.2880507214778E-02 0.0000000000000E+00 + 247 2.4600000000000E+00 3.2294393062271E-02 3.2295076200099E-02 0.0000000000000E+00 + 248 2.4700000000000E+00 3.1719688021756E-02 3.1720361435965E-02 0.0000000000000E+00 + 249 2.4800000000000E+00 3.1155497220564E-02 3.1156161056159E-02 0.0000000000000E+00 + 250 2.4900000000000E+00 3.0601622697558E-02 3.0602277097126E-02 0.0000000000000E+00 + 251 2.5000000000000E+00 3.0057870317040E-02 3.0058515420805E-02 0.0000000000000E+00 + 252 2.5100000000000E+00 2.9524049693154E-02 2.9524685639020E-02 0.0000000000000E+00 + 253 2.5200000000000E+00 2.8999974115811E-02 2.9000601039409E-02 0.0000000000000E+00 + 254 2.5300000000000E+00 2.8485460478125E-02 2.8486078512856E-02 0.0000000000000E+00 + 255 2.5400000000000E+00 2.7980329205304E-02 2.7980938482388E-02 0.0000000000000E+00 + 256 2.5500000000000E+00 2.7484404184996E-02 2.7485004833508E-02 0.0000000000000E+00 + 257 2.5600000000000E+00 2.6997512699027E-02 2.6998104845942E-02 0.0000000000000E+00 + 258 2.5700000000000E+00 2.6519485356522E-02 2.6520069126757E-02 0.0000000000000E+00 + 259 2.5800000000000E+00 2.6050156028382E-02 2.6050731544834E-02 0.0000000000000E+00 + 260 2.5900000000000E+00 2.5589361783070E-02 2.5589929166653E-02 0.0000000000000E+00 + 261 2.6000000000000E+00 2.5136942823696E-02 2.5137502193382E-02 0.0000000000000E+00 + 262 2.6100000000000E+00 2.4692742426368E-02 2.4693293899221E-02 0.0000000000000E+00 + 263 2.6200000000000E+00 2.4256606879778E-02 2.4257150570995E-02 0.0000000000000E+00 + 264 2.6300000000000E+00 2.3828385426010E-02 2.3828921448951E-02 0.0000000000000E+00 + 265 2.6400000000000E+00 2.3407930202524E-02 2.3408458668748E-02 0.0000000000000E+00 + 266 2.6500000000000E+00 2.2995096185316E-02 2.2995617204615E-02 0.0000000000000E+00 + 267 2.6600000000000E+00 2.2589741133205E-02 2.2590254813639E-02 0.0000000000000E+00 + 268 2.6700000000000E+00 2.2191725533248E-02 2.2192231981173E-02 0.0000000000000E+00 + 269 2.6800000000000E+00 2.1800912547238E-02 2.1801411867341E-02 0.0000000000000E+00 + 270 2.6900000000000E+00 2.1417167959277E-02 2.1417660254604E-02 0.0000000000000E+00 + 271 2.7000000000000E+00 2.1040360124395E-02 2.1040845496382E-02 0.0000000000000E+00 + 272 2.7100000000000E+00 2.0670359918196E-02 2.0670838466699E-02 0.0000000000000E+00 + 273 2.7200000000000E+00 2.0307040687507E-02 2.0307512510831E-02 0.0000000000000E+00 + 274 2.7300000000000E+00 1.9950278202018E-02 1.9950743396944E-02 0.0000000000000E+00 + 275 2.7400000000000E+00 1.9599950606879E-02 1.9600409268690E-02 0.0000000000000E+00 + 276 2.7500000000000E+00 1.9255938376244E-02 1.9256390598754E-02 0.0000000000000E+00 + 277 2.7600000000000E+00 1.8918124267741E-02 1.8918570143322E-02 0.0000000000000E+00 + 278 2.7700000000000E+00 1.8586393277850E-02 1.8586832897454E-02 0.0000000000000E+00 + 279 2.7800000000000E+00 1.8260632598164E-02 1.8261066051353E-02 0.0000000000000E+00 + 280 2.7900000000000E+00 1.7940731572525E-02 1.7941158947491E-02 0.0000000000000E+00 + 281 2.8000000000000E+00 1.7626581655009E-02 1.7627003038599E-02 0.0000000000000E+00 + 282 2.8100000000000E+00 1.7318076368743E-02 1.7318491846487E-02 0.0000000000000E+00 + 283 2.8200000000000E+00 1.7015111265549E-02 1.7015520921675E-02 0.0000000000000E+00 + 284 2.8300000000000E+00 1.6717583886377E-02 1.6717987803841E-02 0.0000000000000E+00 + 285 2.8400000000000E+00 1.6425393722534E-02 1.6425791983037E-02 0.0000000000000E+00 + 286 2.8500000000000E+00 1.6138442177672E-02 1.6138834861684E-02 0.0000000000000E+00 + 287 2.8600000000000E+00 1.5856632530537E-02 1.5857019717319E-02 0.0000000000000E+00 + 288 2.8700000000000E+00 1.5579869898453E-02 1.5580251666075E-02 0.0000000000000E+00 + 289 2.8800000000000E+00 1.5308061201532E-02 1.5308437626893E-02 0.0000000000000E+00 + 290 2.8900000000000E+00 1.5041115127583E-02 1.5041486286435E-02 0.0000000000000E+00 + 291 2.9000000000000E+00 1.4778942097732E-02 1.4779308064695E-02 0.0000000000000E+00 + 292 2.9100000000000E+00 1.4521454232706E-02 1.4521815081289E-02 0.0000000000000E+00 + 293 2.9200000000000E+00 1.4268565319796E-02 1.4268921122415E-02 0.0000000000000E+00 + 294 2.9300000000000E+00 1.4020190780462E-02 1.4020541608460E-02 0.0000000000000E+00 + 295 2.9400000000000E+00 1.3776247638591E-02 1.3776593562253E-02 0.0000000000000E+00 + 296 2.9500000000000E+00 1.3536654489369E-02 1.3536995577943E-02 0.0000000000000E+00 + 297 2.9600000000000E+00 1.3301331468782E-02 1.3301667790491E-02 0.0000000000000E+00 + 298 2.9700000000000E+00 1.3070200223703E-02 1.3070531845767E-02 0.0000000000000E+00 + 299 2.9800000000000E+00 1.2843183882586E-02 1.2843510871236E-02 0.0000000000000E+00 + 300 2.9900000000000E+00 1.2620207026724E-02 1.2620529447219E-02 0.0000000000000E+00 + +# +#ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) +#scalar-relativistic version 4.0.1 06/04/2019 +# +#While it is not required under the terms of the GNU GPL, it is +#suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) +#in any publication utilizing these pseudopotentials. +# +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + H 1.00 0 1 4 psp8 +# +# n l f + 1 0 1.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 1 +# +# l, rc, ep, ncon, nbas, qcut + 0 1.03130 -0.23860 4 8 9.50000 + 1 1.00127 0.05000 4 7 13.99851 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 0.55917 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 1.00000 + 1 1 1.00000 +# +# MODEL CORE CHARGE +# icmod, fcfact, rcfact + 0 0.00000 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -12.00 12.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 3.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + +# *********************************************************************************************** # +# Copyright (c) 2022 Material Physics & Mechanics Group, Georgia Tech # +# Distributed under GNU General Public License 3 (GPL) (https://www.gnu.org/licenses/) # +# Mostafa Faghih Shojaei, John E. Pask, Andrew J. Medford, and Phanish Suryanarayana. # +# "Soft and transferable pseudopotentials from multi-objective optimization." # +# Computer Physics Communications 283 (2023): 108594. (https://doi.org/10.1016/j.cpc.2022.108594) # +# Acknowledgment: U.S. Department of Energy (DOE), Office of Science (SC): DE-SC0019410 # +# *********************************************************************************************** # +# Ecut (1e-3 Ha/atom accuracy): 20 Ha # +# Ecut (1e-4 Ha/atom accuracy): 30 Ha # +# Mesh size (1e-3 Ha/atom accuracy, 12th order FD): 0.34 Bohr # +# Mesh size (1e-4 Ha/atom accuracy, 12th order FD): 0.28 Bohr # +# These are estimates. Actual spacing should always be determined by refining the mesh # +# (or equivalently increasing Ecut) until desired error is achieved. # +# *********************************************************************************************** # + + diff --git a/tests/outputs/H2O_socket_incomplete.sparc/08_O_6_1.2_1.4_pbe_n_v1.0.psp8 b/tests/outputs/H2O_socket_incomplete.sparc/08_O_6_1.2_1.4_pbe_n_v1.0.psp8 new file mode 100644 index 00000000..4573aea5 --- /dev/null +++ b/tests/outputs/H2O_socket_incomplete.sparc/08_O_6_1.2_1.4_pbe_n_v1.0.psp8 @@ -0,0 +1,3684 @@ +O ONCVPSP-4.0.1 r_core= 1.35246 1.45312 1.25127 + 8.0000 6.0000 211017 zatom,zion,pspd + 8 11 2 4 600 0 pspcod,pspxc,lmax,lloc,mmax,r2well + 5.99000000 4.00000000 0.00000000 rchrg fchrg qchrg + 2 2 1 0 0 nproj + 1 1 extension_switch + 0 5.9374731535537E+00 7.8629543913766E-01 + 1 0.0000000000000E+00 2.5648144719170E-09 -5.6799566994226E-09 + 2 1.0000000000000E-02 9.0737059843926E-02 -2.6492064608872E-02 + 3 2.0000000000000E-02 1.8122470053351E-01 -5.2781537178647E-02 + 4 3.0000000000000E-02 2.7121372740470E-01 -7.8665651617117E-02 + 5 4.0000000000000E-02 3.6045541526999E-01 -1.0394133832702E-01 + 6 5.0000000000000E-02 4.4870179370958E-01 -1.2840518243139E-01 + 7 6.0000000000000E-02 5.3570599112073E-01 -1.5185350974478E-01 + 8 7.0000000000000E-02 6.2122265399141E-01 -1.7408263615361E-01 + 9 8.0000000000000E-02 7.0500845529946E-01 -1.9488931038864E-01 + 10 9.0000000000000E-02 7.8682270286622E-01 -2.1407137337846E-01 + 11 1.0000000000000E-01 8.6642805499715E-01 -2.3142864965564E-01 + 12 1.1000000000000E-01 9.4359134691853E-01 -2.4676407786713E-01 + 13 1.2000000000000E-01 1.0180845274733E+00 -2.5988507855736E-01 + 14 1.3000000000000E-01 1.0896857013839E+00 -2.7060514830199E-01 + 15 1.4000000000000E-01 1.1581802682404E+00 -2.7874566023718E-01 + 16 1.5000000000000E-01 1.2233621453484E+00 -2.8413784231875E-01 + 17 1.6000000000000E-01 1.2850350577842E+00 -2.8662489651721E-01 + 18 1.7000000000000E-01 1.3430138755695E+00 -2.8606421485803E-01 + 19 1.8000000000000E-01 1.3971259748928E+00 -2.8232964197748E-01 + 20 1.9000000000000E-01 1.4472125978637E+00 -2.7531372888838E-01 + 21 2.0000000000000E-01 1.4931301834678E+00 -2.6492991910852E-01 + 22 2.1000000000000E-01 1.5347516412531E+00 -2.5111460633242E-01 + 23 2.2000000000000E-01 1.5719675388822E+00 -2.3382900252355E-01 + 24 2.3000000000000E-01 1.6046871750330E+00 -2.1306075671866E-01 + 25 2.4000000000000E-01 1.6328395102643E+00 -1.8882526798013E-01 + 26 2.5000000000000E-01 1.6563739303355E+00 -1.6116664076672E-01 + 27 2.6000000000000E-01 1.6752608190833E+00 -1.3015823743386E-01 + 28 2.7000000000000E-01 1.6894919212331E+00 -9.5902790495961E-02 + 29 2.8000000000000E-01 1.6990804794173E+00 -5.8532046514563E-02 + 30 2.9000000000000E-01 1.7040611340768E+00 -1.8205923809838E-02 + 31 3.0000000000000E-01 1.7044895797558E+00 2.4888822610211E-02 + 32 3.1000000000000E-01 1.7004419764365E+00 7.0540423718866E-02 + 33 3.2000000000000E-01 1.6920141198863E+00 1.1851438945960E-01 + 34 3.3000000000000E-01 1.6793203803691E+00 1.6855624268443E-01 + 35 3.4000000000000E-01 1.6624924243759E+00 2.2039465289010E-01 + 36 3.5000000000000E-01 1.6416777391215E+00 2.7374491744443E-01 + 37 3.6000000000000E-01 1.6170379842997E+00 3.2831272776538E-01 + 38 3.7000000000000E-01 1.5887471998725E+00 3.8379814889728E-01 + 39 3.8000000000000E-01 1.5569899023574E+00 4.3989973338841E-01 + 40 3.9000000000000E-01 1.5219591050878E+00 4.9631868453988E-01 + 41 4.0000000000000E-01 1.4838543001420E+00 5.5276298016610E-01 + 42 4.1000000000000E-01 1.4428794410166E+00 6.0895136613178E-01 + 43 4.2000000000000E-01 1.3992409655912E+00 6.6461712921773E-01 + 44 4.3000000000000E-01 1.3531458984714E+00 7.1951156136773E-01 + 45 4.4000000000000E-01 1.3048000703950E+00 7.7340703208752E-01 + 46 4.5000000000000E-01 1.2544064900512E+00 8.2609959264688E-01 + 47 4.6000000000000E-01 1.2021639004407E+00 8.7741104467210E-01 + 48 4.7000000000000E-01 1.1482655478437E+00 9.2719041654705E-01 + 49 4.8000000000000E-01 1.0928981866529E+00 9.7531480355691E-01 + 50 4.9000000000000E-01 1.0362413378638E+00 1.0216895416520E+00 + 51 5.0000000000000E-01 9.7846681301532E-01 1.0662476997852E+00 + 52 5.1000000000000E-01 9.1973850897489E-01 1.1089488916484E+00 + 53 5.2000000000000E-01 8.6021247230564E-01 1.1497774239506E+00 + 54 5.3000000000000E-01 8.0003722519674E-01 1.1887398147527E+00 + 55 5.4000000000000E-01 7.3935433824179E-01 1.2258617314231E+00 + 56 5.5000000000000E-01 6.7829922887522E-01 1.2611844131081E+00 + 57 5.6000000000000E-01 6.1700215818381E-01 1.2947606568371E+00 + 58 5.7000000000000E-01 5.5558939325570E-01 1.3266504591382E+00 + 59 5.8000000000000E-01 4.9418449735481E-01 1.3569164159934E+00 + 60 5.9000000000000E-01 4.3290970614934E-01 1.3856189927861E+00 + 61 6.0000000000000E-01 3.7188734509167E-01 1.4128117823521E+00 + 62 6.1000000000000E-01 3.1124124094148E-01 1.4385368730925E+00 + 63 6.2000000000000E-01 2.5109807941613E-01 1.4628204502115E+00 + 64 6.3000000000000E-01 1.9158866109280E-01 1.4856687513847E+00 + 65 6.4000000000000E-01 1.3284900899844E-01 1.5070644935172E+00 + 66 6.5000000000000E-01 7.5021283803089E-02 1.5269638797497E+00 + 67 6.6000000000000E-01 1.8254466147729E-02 1.5452942856045E+00 + 68 6.7000000000000E-01 -3.7295229666898E-02 1.5619527103009E+00 + 69 6.8000000000000E-01 -9.1464240715586E-02 1.5768050640375E+00 + 70 6.9000000000000E-01 -1.4408186271913E-01 1.5896863447245E+00 + 71 7.0000000000000E-01 -1.9497079573408E-01 1.6004017385888E+00 + 72 7.1000000000000E-01 -2.4394803651990E-01 1.6087286586668E+00 + 73 7.2000000000000E-01 -2.9082611748240E-01 1.6144197138604E+00 + 74 7.3000000000000E-01 -3.3541468348757E-01 1.6172065794355E+00 + 75 7.4000000000000E-01 -3.7752238917794E-01 1.6168047180494E+00 + 76 7.5000000000000E-01 -4.1695909090400E-01 1.6129188791181E+00 + 77 7.6000000000000E-01 -4.5353829920632E-01 1.6052492840462E+00 + 78 7.7000000000000E-01 -4.8707985014051E-01 1.5934983860305E+00 + 79 7.8000000000000E-01 -5.1741274681965E-01 1.5773780762711E+00 + 80 7.9000000000000E-01 -5.4437811652649E-01 1.5566171938929E+00 + 81 8.0000000000000E-01 -5.6783222378322E-01 1.5309691850907E+00 + 82 8.1000000000000E-01 -5.8764947599252E-01 1.5002197482757E+00 + 83 8.2000000000000E-01 -6.0372535579769E-01 1.4641942965948E+00 + 84 8.3000000000000E-01 -6.1597921323442E-01 1.4227650673104E+00 + 85 8.4000000000000E-01 -6.2435685112167E-01 1.3758577092946E+00 + 86 8.5000000000000E-01 -6.2883283898809E-01 1.3234571853494E+00 + 87 8.6000000000000E-01 -6.2941249414815E-01 1.2656128351860E+00 + 88 8.7000000000000E-01 -6.2613347328823E-01 1.2024424575597E+00 + 89 8.8000000000000E-01 -6.1906692402613E-01 1.1341352860747E+00 + 90 8.9000000000000E-01 -6.0831815326462E-01 1.0609537522648E+00 + 91 9.0000000000000E-01 -5.9402677763778E-01 9.8323395138668E-01 + 92 9.1000000000000E-01 -5.7636633078921E-01 9.0138475051650E-01 + 93 9.2000000000000E-01 -5.5554331243796E-01 8.1588550454816E-01 + 94 9.3000000000000E-01 -5.3179567497939E-01 7.2728237304184E-01 + 95 9.4000000000000E-01 -5.0539075451226E-01 6.3618325900454E-01 + 96 9.5000000000000E-01 -4.7662266444889E-01 5.4325141901904E-01 + 97 9.6000000000000E-01 -4.4580918101323E-01 4.4919782207732E-01 + 98 9.7000000000000E-01 -4.1328816072317E-01 3.5477236142263E-01 + 99 9.8000000000000E-01 -3.7941354014895E-01 2.6075404906643E-01 + 100 9.9000000000000E-01 -3.4455097761799E-01 1.6794034587405E-01 + 101 1.0000000000000E+00 -3.0907320487619E-01 7.7135800660523E-02 + 102 1.0100000000000E+00 -2.7335516382714E-01 -1.0859810862006E-02 + 103 1.0200000000000E+00 -2.3776900918290E-01 -9.5263642607853E-02 + 104 1.0300000000000E+00 -2.0267906202600E-01 -1.7532201552074E-01 + 105 1.0400000000000E+00 -1.6843680178909E-01 -2.5032251554330E-01 + 106 1.0500000000000E+00 -1.3537598493154E-01 -3.1960573048865E-01 + 107 1.0600000000000E+00 -1.0380797757693E-01 -3.8257640728898E-01 + 108 1.0700000000000E+00 -7.4017386581058E-02 -4.3871381869567E-01 + 109 1.0800000000000E+00 -4.6258068938336E-02 -4.8758114052159E-01 + 110 1.0900000000000E+00 -2.0749593189568E-02 -5.2883365673055E-01 + 111 1.1000000000000E+00 2.3257813289146E-03 -5.6222562981585E-01 + 112 1.1100000000000E+00 2.2825550845362E-02 -5.8761569768801E-01 + 113 1.1200000000000E+00 4.0648793091406E-02 -6.0497068509907E-01 + 114 1.1300000000000E+00 5.5737338447950E-02 -6.1436774724663E-01 + 115 1.1400000000000E+00 6.8076264344114E-02 -6.1599479465828E-01 + 116 1.1500000000000E+00 7.7693704084018E-02 -6.1014918163978E-01 + 117 1.1600000000000E+00 8.4659974627244E-02 -5.9723467424629E-01 + 118 1.1700000000000E+00 8.9086041399375E-02 -5.7775674785110E-01 + 119 1.1800000000000E+00 9.1121351439391E-02 -5.5231629763583E-01 + 120 1.1900000000000E+00 9.0951079222989E-02 -5.2160187813685E-01 + 121 1.2000000000000E+00 8.8792840104398E-02 -4.8638061353501E-01 + 122 1.2100000000000E+00 8.4892945794098E-02 -4.4748797499169E-01 + 123 1.2200000000000E+00 7.9521480084958E-02 -4.0581408060691E-01 + 124 1.2300000000000E+00 7.2963858736804E-02 -3.6227920963154E-01 + 125 1.2400000000000E+00 6.5513393215607E-02 -3.1781311128681E-01 + 126 1.2500000000000E+00 5.7465665201612E-02 -2.7334034071813E-01 + 127 1.2600000000000E+00 4.9112901560908E-02 -2.2976565328878E-01 + 128 1.2700000000000E+00 4.0738422915456E-02 -1.8795964751729E-01 + 129 1.2800000000000E+00 3.2611295947758E-02 -1.4874486879974E-01 + 130 1.2900000000000E+00 2.4980451961286E-02 -1.1288259283519E-01 + 131 1.3000000000000E+00 1.8067817262640E-02 -8.1059043801039E-02 + 132 1.3100000000000E+00 1.2071463444284E-02 -5.3875891216940E-02 + 133 1.3200000000000E+00 7.1582301300739E-03 -3.1842646819354E-02 + 134 1.3300000000000E+00 3.4602807556414E-03 -1.5370539665719E-02 + 135 1.3400000000000E+00 1.0636633793476E-03 -4.7264999300329E-03 + 136 1.3500000000000E+00 6.2801740105376E-05 -2.7969870135678E-04 + 137 1.3600000000000E+00 -3.2668933178329E-06 1.4561664393920E-05 + 138 1.3700000000000E+00 -6.2084517153786E-07 2.7609311746036E-06 + 139 1.3800 -0. 0. + 140 1.3900 0. 0. + 141 1.4000 0. 0. + 142 1.4100 0. 0. + 143 1.4200 0. 0. + 144 1.4300 0. 0. + 145 1.4400 0. 0. + 146 1.4500 0. 0. + 147 1.4600 0. 0. + 148 1.4700 0. 0. + 149 1.4800 0. 0. + 150 1.4900 0. 0. + 151 1.5000 0. 0. + 152 1.5100 0. 0. + 153 1.5200 0. 0. + 154 1.5300 0. 0. + 155 1.5400 0. 0. + 156 1.5500 0. 0. + 157 1.5600 0. 0. + 158 1.5700 0. 0. + 159 1.5800 0. 0. + 160 1.5900 0. 0. + 161 1.6000 0. 0. + 162 1.6100 0. 0. + 163 1.6200 0. 0. + 164 1.6300 0. 0. + 165 1.6400 0. 0. + 166 1.6500 0. 0. + 167 1.6600 0. 0. + 168 1.6700 0. 0. + 169 1.6800 0. 0. + 170 1.6900 0. 0. + 171 1.7000 0. 0. + 172 1.7100 0. 0. + 173 1.7200 0. 0. + 174 1.7300 0. 0. + 175 1.7400 0. 0. + 176 1.7500 0. 0. + 177 1.7600 0. 0. + 178 1.7700 0. 0. + 179 1.7800 0. 0. + 180 1.7900 0. 0. + 181 1.8000 0. 0. + 182 1.8100 0. 0. + 183 1.8200 0. 0. + 184 1.8300 0. 0. + 185 1.8400 0. 0. + 186 1.8500 0. 0. + 187 1.8600 0. 0. + 188 1.8700 0. 0. + 189 1.8800 0. 0. + 190 1.8900 0. 0. + 191 1.9000 0. 0. + 192 1.9100 0. 0. + 193 1.9200 0. 0. + 194 1.9300 0. 0. + 195 1.9400 0. 0. + 196 1.9500 0. 0. + 197 1.9600 0. 0. + 198 1.9700 0. 0. + 199 1.9800 0. 0. + 200 1.9900 0. 0. + 201 2.0000 0. 0. + 202 2.0100 0. 0. + 203 2.0200 0. 0. + 204 2.0300 0. 0. + 205 2.0400 0. 0. + 206 2.0500 0. 0. + 207 2.0600 0. 0. + 208 2.0700 0. 0. + 209 2.0800 0. 0. + 210 2.0900 0. 0. + 211 2.1000 0. 0. + 212 2.1100 0. 0. + 213 2.1200 0. 0. + 214 2.1300 0. 0. + 215 2.1400 0. 0. + 216 2.1500 0. 0. + 217 2.1600 0. 0. + 218 2.1700 0. 0. + 219 2.1800 0. 0. + 220 2.1900 0. 0. + 221 2.2000 0. 0. + 222 2.2100 0. 0. + 223 2.2200 0. 0. + 224 2.2300 0. 0. + 225 2.2400 0. 0. + 226 2.2500 0. 0. + 227 2.2600 0. 0. + 228 2.2700 0. 0. + 229 2.2800 0. 0. + 230 2.2900 0. 0. + 231 2.3000 0. 0. + 232 2.3100 0. 0. + 233 2.3200 0. 0. + 234 2.3300 0. 0. + 235 2.3400 0. 0. + 236 2.3500 0. 0. + 237 2.3600 0. 0. + 238 2.3700 0. 0. + 239 2.3800 0. 0. + 240 2.3900 0. 0. + 241 2.4000 0. 0. + 242 2.4100 0. 0. + 243 2.4200 0. 0. + 244 2.4300 0. 0. + 245 2.4400 0. 0. + 246 2.4500 0. 0. + 247 2.4600 0. 0. + 248 2.4700 0. 0. + 249 2.4800 0. 0. + 250 2.4900 0. 0. + 251 2.5000 0. 0. + 252 2.5100 0. 0. + 253 2.5200 0. 0. + 254 2.5300 0. 0. + 255 2.5400 0. 0. + 256 2.5500 0. 0. + 257 2.5600 0. 0. + 258 2.5700 0. 0. + 259 2.5800 0. 0. + 260 2.5900 0. 0. + 261 2.6000 0. 0. + 262 2.6100 0. 0. + 263 2.6200 0. 0. + 264 2.6300 0. 0. + 265 2.6400 0. 0. + 266 2.6500 0. 0. + 267 2.6600 0. 0. + 268 2.6700 0. 0. + 269 2.6800 0. 0. + 270 2.6900 0. 0. + 271 2.7000 0. 0. + 272 2.7100 0. 0. + 273 2.7200 0. 0. + 274 2.7300 0. 0. + 275 2.7400 0. 0. + 276 2.7500 0. 0. + 277 2.7600 0. 0. + 278 2.7700 0. 0. + 279 2.7800 0. 0. + 280 2.7900 0. 0. + 281 2.8000 0. 0. + 282 2.8100 0. 0. + 283 2.8200 0. 0. + 284 2.8300 0. 0. + 285 2.8400 0. 0. + 286 2.8500 0. 0. + 287 2.8600 0. 0. + 288 2.8700 0. 0. + 289 2.8800 0. 0. + 290 2.8900 0. 0. + 291 2.9000 0. 0. + 292 2.9100 0. 0. + 293 2.9200 0. 0. + 294 2.9300 0. 0. + 295 2.9400 0. 0. + 296 2.9500 0. 0. + 297 2.9600 0. 0. + 298 2.9700 0. 0. + 299 2.9800 0. 0. + 300 2.9900 0. 0. + 301 3.0000 0. 0. + 302 3.0100 0. 0. + 303 3.0200 0. 0. + 304 3.0300 0. 0. + 305 3.0400 0. 0. + 306 3.0500 0. 0. + 307 3.0600 0. 0. + 308 3.0700 0. 0. + 309 3.0800 0. 0. + 310 3.0900 0. 0. + 311 3.1000 0. 0. + 312 3.1100 0. 0. + 313 3.1200 0. 0. + 314 3.1300 0. 0. + 315 3.1400 0. 0. + 316 3.1500 0. 0. + 317 3.1600 0. 0. + 318 3.1700 0. 0. + 319 3.1800 0. 0. + 320 3.1900 0. 0. + 321 3.2000 0. 0. + 322 3.2100 0. 0. + 323 3.2200 0. 0. + 324 3.2300 0. 0. + 325 3.2400 0. 0. + 326 3.2500 0. 0. + 327 3.2600 0. 0. + 328 3.2700 0. 0. + 329 3.2800 0. 0. + 330 3.2900 0. 0. + 331 3.3000 0. 0. + 332 3.3100 0. 0. + 333 3.3200 0. 0. + 334 3.3300 0. 0. + 335 3.3400 0. 0. + 336 3.3500 0. 0. + 337 3.3600 0. 0. + 338 3.3700 0. 0. + 339 3.3800 0. 0. + 340 3.3900 0. 0. + 341 3.4000 0. 0. + 342 3.4100 0. 0. + 343 3.4200 0. 0. + 344 3.4300 0. 0. + 345 3.4400 0. 0. + 346 3.4500 0. 0. + 347 3.4600 0. 0. + 348 3.4700 0. 0. + 349 3.4800 0. 0. + 350 3.4900 0. 0. + 351 3.5000 0. 0. + 352 3.5100 0. 0. + 353 3.5200 0. 0. + 354 3.5300 0. 0. + 355 3.5400 0. 0. + 356 3.5500 0. 0. + 357 3.5600 0. 0. + 358 3.5700 0. 0. + 359 3.5800 0. 0. + 360 3.5900 0. 0. + 361 3.6000 0. 0. + 362 3.6100 0. 0. + 363 3.6200 0. 0. + 364 3.6300 0. 0. + 365 3.6400 0. 0. + 366 3.6500 0. 0. + 367 3.6600 0. 0. + 368 3.6700 0. 0. + 369 3.6800 0. 0. + 370 3.6900 0. 0. + 371 3.7000 0. 0. + 372 3.7100 0. 0. + 373 3.7200 0. 0. + 374 3.7300 0. 0. + 375 3.7400 0. 0. + 376 3.7500 0. 0. + 377 3.7600 0. 0. + 378 3.7700 0. 0. + 379 3.7800 0. 0. + 380 3.7900 0. 0. + 381 3.8000 0. 0. + 382 3.8100 0. 0. + 383 3.8200 0. 0. + 384 3.8300 0. 0. + 385 3.8400 0. 0. + 386 3.8500 0. 0. + 387 3.8600 0. 0. + 388 3.8700 0. 0. + 389 3.8800 0. 0. + 390 3.8900 0. 0. + 391 3.9000 0. 0. + 392 3.9100 0. 0. + 393 3.9200 0. 0. + 394 3.9300 0. 0. + 395 3.9400 0. 0. + 396 3.9500 0. 0. + 397 3.9600 0. 0. + 398 3.9700 0. 0. + 399 3.9800 0. 0. + 400 3.9900 0. 0. + 401 4.0000 0. 0. + 402 4.0100 0. 0. + 403 4.0200 0. 0. + 404 4.0300 0. 0. + 405 4.0400 0. 0. + 406 4.0500 0. 0. + 407 4.0600 0. 0. + 408 4.0700 0. 0. + 409 4.0800 0. 0. + 410 4.0900 0. 0. + 411 4.1000 0. 0. + 412 4.1100 0. 0. + 413 4.1200 0. 0. + 414 4.1300 0. 0. + 415 4.1400 0. 0. + 416 4.1500 0. 0. + 417 4.1600 0. 0. + 418 4.1700 0. 0. + 419 4.1800 0. 0. + 420 4.1900 0. 0. + 421 4.2000 0. 0. + 422 4.2100 0. 0. + 423 4.2200 0. 0. + 424 4.2300 0. 0. + 425 4.2400 0. 0. + 426 4.2500 0. 0. + 427 4.2600 0. 0. + 428 4.2700 0. 0. + 429 4.2800 0. 0. + 430 4.2900 0. 0. + 431 4.3000 0. 0. + 432 4.3100 0. 0. + 433 4.3200 0. 0. + 434 4.3300 0. 0. + 435 4.3400 0. 0. + 436 4.3500 0. 0. + 437 4.3600 0. 0. + 438 4.3700 0. 0. + 439 4.3800 0. 0. + 440 4.3900 0. 0. + 441 4.4000 0. 0. + 442 4.4100 0. 0. + 443 4.4200 0. 0. + 444 4.4300 0. 0. + 445 4.4400 0. 0. + 446 4.4500 0. 0. + 447 4.4600 0. 0. + 448 4.4700 0. 0. + 449 4.4800 0. 0. + 450 4.4900 0. 0. + 451 4.5000 0. 0. + 452 4.5100 0. 0. + 453 4.5200 0. 0. + 454 4.5300 0. 0. + 455 4.5400 0. 0. + 456 4.5500 0. 0. + 457 4.5600 0. 0. + 458 4.5700 0. 0. + 459 4.5800 0. 0. + 460 4.5900 0. 0. + 461 4.6000 0. 0. + 462 4.6100 0. 0. + 463 4.6200 0. 0. + 464 4.6300 0. 0. + 465 4.6400 0. 0. + 466 4.6500 0. 0. + 467 4.6600 0. 0. + 468 4.6700 0. 0. + 469 4.6800 0. 0. + 470 4.6900 0. 0. + 471 4.7000 0. 0. + 472 4.7100 0. 0. + 473 4.7200 0. 0. + 474 4.7300 0. 0. + 475 4.7400 0. 0. + 476 4.7500 0. 0. + 477 4.7600 0. 0. + 478 4.7700 0. 0. + 479 4.7800 0. 0. + 480 4.7900 0. 0. + 481 4.8000 0. 0. + 482 4.8100 0. 0. + 483 4.8200 0. 0. + 484 4.8300 0. 0. + 485 4.8400 0. 0. + 486 4.8500 0. 0. + 487 4.8600 0. 0. + 488 4.8700 0. 0. + 489 4.8800 0. 0. + 490 4.8900 0. 0. + 491 4.9000 0. 0. + 492 4.9100 0. 0. + 493 4.9200 0. 0. + 494 4.9300 0. 0. + 495 4.9400 0. 0. + 496 4.9500 0. 0. + 497 4.9600 0. 0. + 498 4.9700 0. 0. + 499 4.9800 0. 0. + 500 4.9900 0. 0. + 501 5.0000 0. 0. + 502 5.0100 0. 0. + 503 5.0200 0. 0. + 504 5.0300 0. 0. + 505 5.0400 0. 0. + 506 5.0500 0. 0. + 507 5.0600 0. 0. + 508 5.0700 0. 0. + 509 5.0800 0. 0. + 510 5.0900 0. 0. + 511 5.1000 0. 0. + 512 5.1100 0. 0. + 513 5.1200 0. 0. + 514 5.1300 0. 0. + 515 5.1400 0. 0. + 516 5.1500 0. 0. + 517 5.1600 0. 0. + 518 5.1700 0. 0. + 519 5.1800 0. 0. + 520 5.1900 0. 0. + 521 5.2000 0. 0. + 522 5.2100 0. 0. + 523 5.2200 0. 0. + 524 5.2300 0. 0. + 525 5.2400 0. 0. + 526 5.2500 0. 0. + 527 5.2600 0. 0. + 528 5.2700 0. 0. + 529 5.2800 0. 0. + 530 5.2900 0. 0. + 531 5.3000 0. 0. + 532 5.3100 0. 0. + 533 5.3200 0. 0. + 534 5.3300 0. 0. + 535 5.3400 0. 0. + 536 5.3500 0. 0. + 537 5.3600 0. 0. + 538 5.3700 0. 0. + 539 5.3800 0. 0. + 540 5.3900 0. 0. + 541 5.4000 0. 0. + 542 5.4100 0. 0. + 543 5.4200 0. 0. + 544 5.4300 0. 0. + 545 5.4400 0. 0. + 546 5.4500 0. 0. + 547 5.4600 0. 0. + 548 5.4700 0. 0. + 549 5.4800 0. 0. + 550 5.4900 0. 0. + 551 5.5000 0. 0. + 552 5.5100 0. 0. + 553 5.5200 0. 0. + 554 5.5300 0. 0. + 555 5.5400 0. 0. + 556 5.5500 0. 0. + 557 5.5600 0. 0. + 558 5.5700 0. 0. + 559 5.5800 0. 0. + 560 5.5900 0. 0. + 561 5.6000 0. 0. + 562 5.6100 0. 0. + 563 5.6200 0. 0. + 564 5.6300 0. 0. + 565 5.6400 0. 0. + 566 5.6500 0. 0. + 567 5.6600 0. 0. + 568 5.6700 0. 0. + 569 5.6800 0. 0. + 570 5.6900 0. 0. + 571 5.7000 0. 0. + 572 5.7100 0. 0. + 573 5.7200 0. 0. + 574 5.7300 0. 0. + 575 5.7400 0. 0. + 576 5.7500 0. 0. + 577 5.7600 0. 0. + 578 5.7700 0. 0. + 579 5.7800 0. 0. + 580 5.7900 0. 0. + 581 5.8000 0. 0. + 582 5.8100 0. 0. + 583 5.8200 0. 0. + 584 5.8300 0. 0. + 585 5.8400 0. 0. + 586 5.8500 0. 0. + 587 5.8600 0. 0. + 588 5.8700 0. 0. + 589 5.8800 0. 0. + 590 5.8900 0. 0. + 591 5.9000 0. 0. + 592 5.9100 0. 0. + 593 5.9200 0. 0. + 594 5.9300 0. 0. + 595 5.9400 0. 0. + 596 5.9500 0. 0. + 597 5.9600 0. 0. + 598 5.9700 0. 0. + 599 5.9800 0. 0. + 600 5.9900 0. 0. + 1 -4.6892421739572E+00 -1.1042472094893E+00 + 1 0.0000000000000E+00 -2.9541714352543E-09 7.1019940553474E-09 + 2 1.0000000000000E-02 2.0756377832768E-03 -8.5927628185607E-04 + 3 2.0000000000000E-02 8.2944819598087E-03 -3.4336156626724E-03 + 4 3.0000000000000E-02 1.8632298478979E-02 -7.7124337550706E-03 + 5 4.0000000000000E-02 3.3048610716429E-02 -1.3677707788647E-02 + 6 5.0000000000000E-02 5.1486576245678E-02 -2.1303419115975E-02 + 7 6.0000000000000E-02 7.3872827288294E-02 -3.0554803660140E-02 + 8 7.0000000000000E-02 1.0011728736705E-01 -4.1387440212740E-02 + 9 8.0000000000000E-02 1.3011297964063E-01 -5.3746213593302E-02 + 10 9.0000000000000E-02 1.6373584490645E-01 -6.7564195751453E-02 + 11 1.0000000000000E-01 2.0084458924402E-01 -8.2761492757410E-02 + 12 1.1000000000000E-01 2.4128058267256E-01 -9.9244109139361E-02 + 13 1.2000000000000E-01 2.8486783096535E-01 -1.1690288307924E-01 + 14 1.3000000000000E-01 3.3141304286837E-01 -1.3561254649901E-01 + 15 1.4000000000000E-01 3.8070581439686E-01 -1.5523096302354E-01 + 16 1.5000000000000E-01 4.3251895063322E-01 -1.7559859420169E-01 + 17 1.6000000000000E-01 4.8660894354450E-01 -1.9653824025307E-01 + 18 1.7000000000000E-01 5.4271662181230E-01 -2.1785509606739E-01 + 19 1.8000000000000E-01 6.0056798557829E-01 -2.3933715634552E-01 + 20 1.9000000000000E-01 6.5987523542152E-01 -2.6075599579253E-01 + 21 2.0000000000000E-01 7.2033800088144E-01 -2.8186794134349E-01 + 22 2.1000000000000E-01 7.8164476951701E-01 -3.0241564374045E-01 + 23 2.2000000000000E-01 8.4347451294980E-01 -3.2213004562105E-01 + 24 2.3000000000000E-01 9.0549850168729E-01 -3.4073273287762E-01 + 25 2.4000000000000E-01 9.6738229587581E-01 -3.5793864566551E-01 + 26 2.5000000000000E-01 1.0287878946060E+00 -3.7345911534429E-01 + 27 2.6000000000000E-01 1.0893760221017E+00 -3.8700518408776E-01 + 28 2.7000000000000E-01 1.1488085251747E+00 -3.9829115515184E-01 + 29 2.8000000000000E-01 1.2067508528307E+00 -4.0703831407563E-01 + 30 2.9000000000000E-01 1.2628745859482E+00 -4.1297875462647E-01 + 31 3.0000000000000E-01 1.3168599826252E+00 -4.1585923826734E-01 + 32 3.1000000000000E-01 1.3683985031379E+00 -4.1544501247806E-01 + 33 3.2000000000000E-01 1.4171952775645E+00 -4.1152351151473E-01 + 34 3.3000000000000E-01 1.4629714790056E+00 -4.0390786322179E-01 + 35 3.4000000000000E-01 1.5054665660116E+00 -3.9244012734829E-01 + 36 3.5000000000000E-01 1.5444403593067E+00 -3.7699419445645E-01 + 37 3.6000000000000E-01 1.5796749201459E+00 -3.5747827988943E-01 + 38 3.7000000000000E-01 1.6109762006311E+00 -3.3383695428933E-01 + 39 3.8000000000000E-01 1.6381754399804E+00 -3.0605266068701E-01 + 40 3.9000000000000E-01 1.6611302850168E+00 -2.7414667804330E-01 + 41 4.0000000000000E-01 1.6797256179354E+00 -2.3817950209581E-01 + 42 4.1000000000000E-01 1.6938740796134E+00 -1.9825062621288E-01 + 43 4.2000000000000E-01 1.7035162822366E+00 -1.5449771741130E-01 + 44 4.3000000000000E-01 1.7086207107080E+00 -1.0709519546964E-01 + 45 4.4000000000000E-01 1.7091833180458E+00 -5.6252235870636E-02 + 46 4.5000000000000E-01 1.7052268256512E+00 -2.2102298288174E-03 + 47 4.6000000000000E-01 1.6967997447863E+00 5.4760253393051E-02 + 48 4.7000000000000E-01 1.6839751407437E+00 1.1436294559372E-01 + 49 4.8000000000000E-01 1.6668491658680E+00 1.7627973394353E-01 + 50 4.9000000000000E-01 1.6455393917203E+00 2.4017481571552E-01 + 51 5.0000000000000E-01 1.6201829741439E+00 3.0569907171463E-01 + 52 5.1000000000000E-01 1.5909346877163E+00 3.7249457153258E-01 + 53 5.2000000000000E-01 1.5579648679955E+00 4.4019912054395E-01 + 54 5.3000000000000E-01 1.5214573010329E+00 5.0845075738716E-01 + 55 5.4000000000000E-01 1.4816070998020E+00 5.7689211159392E-01 + 56 5.5000000000000E-01 1.4386186064840E+00 6.4517453404829E-01 + 57 5.6000000000000E-01 1.3927033579534E+00 7.1296191802514E-01 + 58 5.7000000000000E-01 1.3440781493676E+00 7.7993413558533E-01 + 59 5.8000000000000E-01 1.2929632275317E+00 8.4579002294611E-01 + 60 5.9000000000000E-01 1.2395806417555E+00 9.1024985891606E-01 + 61 6.0000000000000E-01 1.1841527753351E+00 9.7305729235370E-01 + 62 6.1000000000000E-01 1.1269010756886E+00 1.0339806876151E+00 + 63 6.2000000000000E-01 1.0680449956634E+00 1.0928138708018E+00 + 64 6.3000000000000E-01 1.0078011527549E+00 1.1493762739877E+00 + 65 6.4000000000000E-01 9.4638270705633E-01 1.2035124891592E+00 + 66 6.5000000000000E-01 8.8399895285664E-01 1.2550912579963E+00 + 67 6.6000000000000E-01 8.2085511304631E-01 1.3040039375139E+00 + 68 6.7000000000000E-01 7.5715232003043E-01 1.3501624946331E+00 + 69 6.8000000000000E-01 6.9308776181863E-01 1.3934970946325E+00 + 70 6.9000000000000E-01 6.2885496748791E-01 1.4339533588485E+00 + 71 7.0000000000000E-01 5.6464420241334E-01 1.4714893756744E+00 + 72 7.1000000000000E-01 5.0064294063377E-01 1.5060725556238E+00 + 73 7.2000000000000E-01 4.3703637954670E-01 1.5376764257786E+00 + 74 7.3000000000000E-01 3.7400796087243E-01 1.5662774612052E+00 + 75 7.4000000000000E-01 3.1173986153304E-01 1.5918520507942E+00 + 76 7.5000000000000E-01 2.5041341877796E-01 1.6143736924352E+00 + 77 7.6000000000000E-01 1.9020945554745E-01 1.6338105074983E+00 + 78 7.7000000000000E-01 1.3130847467345E-01 1.6501231573389E+00 + 79 7.8000000000000E-01 7.3890694020580E-02 1.6632632351078E+00 + 80 7.9000000000000E-01 1.8135898996800E-02 1.6731721947287E+00 + 81 8.0000000000000E-01 -3.5776906082794E-02 1.6797808657345E+00 + 82 8.1000000000000E-01 -8.7670060625846E-02 1.6830095880216E+00 + 83 8.2000000000000E-01 -1.3736803107863E-01 1.6827689848104E+00 + 84 8.3000000000000E-01 -1.8469841512487E-01 1.6789613755487E+00 + 85 8.4000000000000E-01 -2.2949316028121E-01 1.6714828135388E+00 + 86 8.5000000000000E-01 -2.7158998369471E-01 1.6602257161136E+00 + 87 8.6000000000000E-01 -3.1083397337734E-01 1.6450820386278E+00 + 88 8.7000000000000E-01 -3.4707934484588E-01 1.6259469277713E+00 + 89 8.8000000000000E-01 -3.8019132133157E-01 1.6027227751496E+00 + 90 8.9000000000000E-01 -4.1004810053494E-01 1.5753235790618E+00 + 91 9.0000000000000E-01 -4.3654286646701E-01 1.5436795113057E+00 + 92 9.1000000000000E-01 -4.5958580136452E-01 1.5077415769220E+00 + 93 9.2000000000000E-01 -4.7910605009921E-01 1.4674862483440E+00 + 94 9.3000000000000E-01 -4.9505358800624E-01 1.4229199516175E+00 + 95 9.4000000000000E-01 -5.0740094269584E-01 1.3740832813703E+00 + 96 9.5000000000000E-01 -5.1614472122323E-01 1.3210548231088E+00 + 97 9.6000000000000E-01 -5.2130689598353E-01 1.2639544662290E+00 + 98 9.7000000000000E-01 -5.2293580585694E-01 1.2029460988012E+00 + 99 9.8000000000000E-01 -5.2110683340683E-01 1.1382395856089E+00 + 100 9.9000000000000E-01 -5.1592272426517E-01 1.0700919439207E+00 + 101 1.0000000000000E+00 -5.0751352112503E-01 9.9880764680404E-01 + 102 1.0100000000000E+00 -4.9603609188119E-01 9.2473800116097E-01 + 103 1.0200000000000E+00 -4.8167323927720E-01 8.4827956672690E-01 + 104 1.0300000000000E+00 -4.6463238777488E-01 7.6987160264929E-01 + 105 1.0400000000000E+00 -4.4514385207618E-01 6.8999254949551E-01 + 106 1.0500000000000E+00 -4.2345870062314E-01 6.0915557620489E-01 + 107 1.0600000000000E+00 -3.9984623628763E-01 5.2790324312903E-01 + 108 1.0700000000000E+00 -3.7459112512198E-01 4.4680135336752E-01 + 109 1.0800000000000E+00 -3.4799021231681E-01 3.6643208472024E-01 + 110 1.0900000000000E+00 -3.2034907217557E-01 2.8738651318698E-01 + 111 1.1000000000000E+00 -2.9197834581239E-01 2.1025665567499E-01 + 112 1.1100000000000E+00 -2.6318992624217E-01 1.3562717401962E-01 + 113 1.1200000000000E+00 -2.3429305539522E-01 6.4066894178751E-02 + 114 1.1300000000000E+00 -2.0559040125624E-01 -3.8796966995915E-03 + 115 1.1400000000000E+00 -1.7737418566589E-01 -6.7700807040784E-02 + 116 1.1500000000000E+00 -1.4992243428121E-01 -1.2692538090923E-01 + 117 1.1600000000000E+00 -1.2349541971628E-01 -1.8113065210173E-01 + 118 1.1700000000000E+00 -9.8332366945357E-02 -2.2994904780979E-01 + 119 1.1800000000000E+00 -7.4648486701230E-02 -2.7307428563514E-01 + 120 1.1900000000000E+00 -5.2632397897051E-02 -3.1026651919951E-01 + 121 1.2000000000000E+00 -3.2443993501585E-02 -3.4135640435422E-01 + 122 1.2100000000000E+00 -1.4212800169722E-02 -3.6624796435235E-01 + 123 1.2200000000000E+00 1.9634296664170E-03 -3.8492123915815E-01 + 124 1.2300000000000E+00 1.6020782595548E-02 -3.9743783318027E-01 + 125 1.2400000000000E+00 2.7930231982825E-02 -4.0394323602463E-01 + 126 1.2500000000000E+00 3.7697378664055E-02 -4.0466506337328E-01 + 127 1.2600000000000E+00 4.5361598244985E-02 -3.9990986440602E-01 + 128 1.2700000000000E+00 5.0994615364294E-02 -3.9005855851033E-01 + 129 1.2800000000000E+00 5.4698531624532E-02 -3.7556057447019E-01 + 130 1.2900000000000E+00 5.6603340482611E-02 -3.5692677628384E-01 + 131 1.3000000000000E+00 5.6863972495436E-02 -3.3472128445850E-01 + 132 1.3100000000000E+00 5.5656923629645E-02 -3.0955232429495E-01 + 133 1.3200000000000E+00 5.3176527491464E-02 -2.8206225225031E-01 + 134 1.3300000000000E+00 4.9630939569396E-02 -2.5291692899762E-01 + 135 1.3400000000000E+00 4.5237907400893E-02 -2.2279462176237E-01 + 136 1.3500000000000E+00 4.0220405088927E-02 -1.9237462936304E-01 + 137 1.3600000000000E+00 3.4802213121992E-02 -1.6232582952620E-01 + 138 1.3700000000000E+00 2.9203531735725E-02 -1.3329536296372E-01 + 139 1.3800000000000E+00 2.3636707096467E-02 -1.0589764739135E-01 + 140 1.3900000000000E+00 1.8304617447106E-02 -8.0708678066890E-02 + 141 1.4000000000000E+00 1.3393766921760E-02 -5.8250464926259E-02 + 142 1.4100000000000E+00 9.0672249990706E-03 -3.8975086106404E-02 + 143 1.4200000000000E+00 5.4666095874143E-03 -2.3266780286428E-02 + 144 1.4300000000000E+00 2.7089586544463E-03 -1.1435477190278E-02 + 145 1.4400000000000E+00 8.7687849106060E-04 -3.6772618574028E-03 + 146 1.4500000000000E+00 6.9049013272009E-05 -2.8790605539230E-04 + 147 1.4600000000000E+00 -8.6426339700452E-06 3.5931340349458E-05 + 148 1.4700000000000E+00 1.0799087325417E-06 -4.4997787565646E-06 + 149 1.4800 0. -0. + 150 1.4900 0. 0. + 151 1.5000 0. 0. + 152 1.5100 0. 0. + 153 1.5200 0. 0. + 154 1.5300 0. 0. + 155 1.5400 0. 0. + 156 1.5500 0. 0. + 157 1.5600 0. 0. + 158 1.5700 0. 0. + 159 1.5800 0. 0. + 160 1.5900 0. 0. + 161 1.6000 0. 0. + 162 1.6100 0. 0. + 163 1.6200 0. 0. + 164 1.6300 0. 0. + 165 1.6400 0. 0. + 166 1.6500 0. 0. + 167 1.6600 0. 0. + 168 1.6700 0. 0. + 169 1.6800 0. 0. + 170 1.6900 0. 0. + 171 1.7000 0. 0. + 172 1.7100 0. 0. + 173 1.7200 0. 0. + 174 1.7300 0. 0. + 175 1.7400 0. 0. + 176 1.7500 0. 0. + 177 1.7600 0. 0. + 178 1.7700 0. 0. + 179 1.7800 0. 0. + 180 1.7900 0. 0. + 181 1.8000 0. 0. + 182 1.8100 0. 0. + 183 1.8200 0. 0. + 184 1.8300 0. 0. + 185 1.8400 0. 0. + 186 1.8500 0. 0. + 187 1.8600 0. 0. + 188 1.8700 0. 0. + 189 1.8800 0. 0. + 190 1.8900 0. 0. + 191 1.9000 0. 0. + 192 1.9100 0. 0. + 193 1.9200 0. 0. + 194 1.9300 0. 0. + 195 1.9400 0. 0. + 196 1.9500 0. 0. + 197 1.9600 0. 0. + 198 1.9700 0. 0. + 199 1.9800 0. 0. + 200 1.9900 0. 0. + 201 2.0000 0. 0. + 202 2.0100 0. 0. + 203 2.0200 0. 0. + 204 2.0300 0. 0. + 205 2.0400 0. 0. + 206 2.0500 0. 0. + 207 2.0600 0. 0. + 208 2.0700 0. 0. + 209 2.0800 0. 0. + 210 2.0900 0. 0. + 211 2.1000 0. 0. + 212 2.1100 0. 0. + 213 2.1200 0. 0. + 214 2.1300 0. 0. + 215 2.1400 0. 0. + 216 2.1500 0. 0. + 217 2.1600 0. 0. + 218 2.1700 0. 0. + 219 2.1800 0. 0. + 220 2.1900 0. 0. + 221 2.2000 0. 0. + 222 2.2100 0. 0. + 223 2.2200 0. 0. + 224 2.2300 0. 0. + 225 2.2400 0. 0. + 226 2.2500 0. 0. + 227 2.2600 0. 0. + 228 2.2700 0. 0. + 229 2.2800 0. 0. + 230 2.2900 0. 0. + 231 2.3000 0. 0. + 232 2.3100 0. 0. + 233 2.3200 0. 0. + 234 2.3300 0. 0. + 235 2.3400 0. 0. + 236 2.3500 0. 0. + 237 2.3600 0. 0. + 238 2.3700 0. 0. + 239 2.3800 0. 0. + 240 2.3900 0. 0. + 241 2.4000 0. 0. + 242 2.4100 0. 0. + 243 2.4200 0. 0. + 244 2.4300 0. 0. + 245 2.4400 0. 0. + 246 2.4500 0. 0. + 247 2.4600 0. 0. + 248 2.4700 0. 0. + 249 2.4800 0. 0. + 250 2.4900 0. 0. + 251 2.5000 0. 0. + 252 2.5100 0. 0. + 253 2.5200 0. 0. + 254 2.5300 0. 0. + 255 2.5400 0. 0. + 256 2.5500 0. 0. + 257 2.5600 0. 0. + 258 2.5700 0. 0. + 259 2.5800 0. 0. + 260 2.5900 0. 0. + 261 2.6000 0. 0. + 262 2.6100 0. 0. + 263 2.6200 0. 0. + 264 2.6300 0. 0. + 265 2.6400 0. 0. + 266 2.6500 0. 0. + 267 2.6600 0. 0. + 268 2.6700 0. 0. + 269 2.6800 0. 0. + 270 2.6900 0. 0. + 271 2.7000 0. 0. + 272 2.7100 0. 0. + 273 2.7200 0. 0. + 274 2.7300 0. 0. + 275 2.7400 0. 0. + 276 2.7500 0. 0. + 277 2.7600 0. 0. + 278 2.7700 0. 0. + 279 2.7800 0. 0. + 280 2.7900 0. 0. + 281 2.8000 0. 0. + 282 2.8100 0. 0. + 283 2.8200 0. 0. + 284 2.8300 0. 0. + 285 2.8400 0. 0. + 286 2.8500 0. 0. + 287 2.8600 0. 0. + 288 2.8700 0. 0. + 289 2.8800 0. 0. + 290 2.8900 0. 0. + 291 2.9000 0. 0. + 292 2.9100 0. 0. + 293 2.9200 0. 0. + 294 2.9300 0. 0. + 295 2.9400 0. 0. + 296 2.9500 0. 0. + 297 2.9600 0. 0. + 298 2.9700 0. 0. + 299 2.9800 0. 0. + 300 2.9900 0. 0. + 301 3.0000 0. 0. + 302 3.0100 0. 0. + 303 3.0200 0. 0. + 304 3.0300 0. 0. + 305 3.0400 0. 0. + 306 3.0500 0. 0. + 307 3.0600 0. 0. + 308 3.0700 0. 0. + 309 3.0800 0. 0. + 310 3.0900 0. 0. + 311 3.1000 0. 0. + 312 3.1100 0. 0. + 313 3.1200 0. 0. + 314 3.1300 0. 0. + 315 3.1400 0. 0. + 316 3.1500 0. 0. + 317 3.1600 0. 0. + 318 3.1700 0. 0. + 319 3.1800 0. 0. + 320 3.1900 0. 0. + 321 3.2000 0. 0. + 322 3.2100 0. 0. + 323 3.2200 0. 0. + 324 3.2300 0. 0. + 325 3.2400 0. 0. + 326 3.2500 0. 0. + 327 3.2600 0. 0. + 328 3.2700 0. 0. + 329 3.2800 0. 0. + 330 3.2900 0. 0. + 331 3.3000 0. 0. + 332 3.3100 0. 0. + 333 3.3200 0. 0. + 334 3.3300 0. 0. + 335 3.3400 0. 0. + 336 3.3500 0. 0. + 337 3.3600 0. 0. + 338 3.3700 0. 0. + 339 3.3800 0. 0. + 340 3.3900 0. 0. + 341 3.4000 0. 0. + 342 3.4100 0. 0. + 343 3.4200 0. 0. + 344 3.4300 0. 0. + 345 3.4400 0. 0. + 346 3.4500 0. 0. + 347 3.4600 0. 0. + 348 3.4700 0. 0. + 349 3.4800 0. 0. + 350 3.4900 0. 0. + 351 3.5000 0. 0. + 352 3.5100 0. 0. + 353 3.5200 0. 0. + 354 3.5300 0. 0. + 355 3.5400 0. 0. + 356 3.5500 0. 0. + 357 3.5600 0. 0. + 358 3.5700 0. 0. + 359 3.5800 0. 0. + 360 3.5900 0. 0. + 361 3.6000 0. 0. + 362 3.6100 0. 0. + 363 3.6200 0. 0. + 364 3.6300 0. 0. + 365 3.6400 0. 0. + 366 3.6500 0. 0. + 367 3.6600 0. 0. + 368 3.6700 0. 0. + 369 3.6800 0. 0. + 370 3.6900 0. 0. + 371 3.7000 0. 0. + 372 3.7100 0. 0. + 373 3.7200 0. 0. + 374 3.7300 0. 0. + 375 3.7400 0. 0. + 376 3.7500 0. 0. + 377 3.7600 0. 0. + 378 3.7700 0. 0. + 379 3.7800 0. 0. + 380 3.7900 0. 0. + 381 3.8000 0. 0. + 382 3.8100 0. 0. + 383 3.8200 0. 0. + 384 3.8300 0. 0. + 385 3.8400 0. 0. + 386 3.8500 0. 0. + 387 3.8600 0. 0. + 388 3.8700 0. 0. + 389 3.8800 0. 0. + 390 3.8900 0. 0. + 391 3.9000 0. 0. + 392 3.9100 0. 0. + 393 3.9200 0. 0. + 394 3.9300 0. 0. + 395 3.9400 0. 0. + 396 3.9500 0. 0. + 397 3.9600 0. 0. + 398 3.9700 0. 0. + 399 3.9800 0. 0. + 400 3.9900 0. 0. + 401 4.0000 0. 0. + 402 4.0100 0. 0. + 403 4.0200 0. 0. + 404 4.0300 0. 0. + 405 4.0400 0. 0. + 406 4.0500 0. 0. + 407 4.0600 0. 0. + 408 4.0700 0. 0. + 409 4.0800 0. 0. + 410 4.0900 0. 0. + 411 4.1000 0. 0. + 412 4.1100 0. 0. + 413 4.1200 0. 0. + 414 4.1300 0. 0. + 415 4.1400 0. 0. + 416 4.1500 0. 0. + 417 4.1600 0. 0. + 418 4.1700 0. 0. + 419 4.1800 0. 0. + 420 4.1900 0. 0. + 421 4.2000 0. 0. + 422 4.2100 0. 0. + 423 4.2200 0. 0. + 424 4.2300 0. 0. + 425 4.2400 0. 0. + 426 4.2500 0. 0. + 427 4.2600 0. 0. + 428 4.2700 0. 0. + 429 4.2800 0. 0. + 430 4.2900 0. 0. + 431 4.3000 0. 0. + 432 4.3100 0. 0. + 433 4.3200 0. 0. + 434 4.3300 0. 0. + 435 4.3400 0. 0. + 436 4.3500 0. 0. + 437 4.3600 0. 0. + 438 4.3700 0. 0. + 439 4.3800 0. 0. + 440 4.3900 0. 0. + 441 4.4000 0. 0. + 442 4.4100 0. 0. + 443 4.4200 0. 0. + 444 4.4300 0. 0. + 445 4.4400 0. 0. + 446 4.4500 0. 0. + 447 4.4600 0. 0. + 448 4.4700 0. 0. + 449 4.4800 0. 0. + 450 4.4900 0. 0. + 451 4.5000 0. 0. + 452 4.5100 0. 0. + 453 4.5200 0. 0. + 454 4.5300 0. 0. + 455 4.5400 0. 0. + 456 4.5500 0. 0. + 457 4.5600 0. 0. + 458 4.5700 0. 0. + 459 4.5800 0. 0. + 460 4.5900 0. 0. + 461 4.6000 0. 0. + 462 4.6100 0. 0. + 463 4.6200 0. 0. + 464 4.6300 0. 0. + 465 4.6400 0. 0. + 466 4.6500 0. 0. + 467 4.6600 0. 0. + 468 4.6700 0. 0. + 469 4.6800 0. 0. + 470 4.6900 0. 0. + 471 4.7000 0. 0. + 472 4.7100 0. 0. + 473 4.7200 0. 0. + 474 4.7300 0. 0. + 475 4.7400 0. 0. + 476 4.7500 0. 0. + 477 4.7600 0. 0. + 478 4.7700 0. 0. + 479 4.7800 0. 0. + 480 4.7900 0. 0. + 481 4.8000 0. 0. + 482 4.8100 0. 0. + 483 4.8200 0. 0. + 484 4.8300 0. 0. + 485 4.8400 0. 0. + 486 4.8500 0. 0. + 487 4.8600 0. 0. + 488 4.8700 0. 0. + 489 4.8800 0. 0. + 490 4.8900 0. 0. + 491 4.9000 0. 0. + 492 4.9100 0. 0. + 493 4.9200 0. 0. + 494 4.9300 0. 0. + 495 4.9400 0. 0. + 496 4.9500 0. 0. + 497 4.9600 0. 0. + 498 4.9700 0. 0. + 499 4.9800 0. 0. + 500 4.9900 0. 0. + 501 5.0000 0. 0. + 502 5.0100 0. 0. + 503 5.0200 0. 0. + 504 5.0300 0. 0. + 505 5.0400 0. 0. + 506 5.0500 0. 0. + 507 5.0600 0. 0. + 508 5.0700 0. 0. + 509 5.0800 0. 0. + 510 5.0900 0. 0. + 511 5.1000 0. 0. + 512 5.1100 0. 0. + 513 5.1200 0. 0. + 514 5.1300 0. 0. + 515 5.1400 0. 0. + 516 5.1500 0. 0. + 517 5.1600 0. 0. + 518 5.1700 0. 0. + 519 5.1800 0. 0. + 520 5.1900 0. 0. + 521 5.2000 0. 0. + 522 5.2100 0. 0. + 523 5.2200 0. 0. + 524 5.2300 0. 0. + 525 5.2400 0. 0. + 526 5.2500 0. 0. + 527 5.2600 0. 0. + 528 5.2700 0. 0. + 529 5.2800 0. 0. + 530 5.2900 0. 0. + 531 5.3000 0. 0. + 532 5.3100 0. 0. + 533 5.3200 0. 0. + 534 5.3300 0. 0. + 535 5.3400 0. 0. + 536 5.3500 0. 0. + 537 5.3600 0. 0. + 538 5.3700 0. 0. + 539 5.3800 0. 0. + 540 5.3900 0. 0. + 541 5.4000 0. 0. + 542 5.4100 0. 0. + 543 5.4200 0. 0. + 544 5.4300 0. 0. + 545 5.4400 0. 0. + 546 5.4500 0. 0. + 547 5.4600 0. 0. + 548 5.4700 0. 0. + 549 5.4800 0. 0. + 550 5.4900 0. 0. + 551 5.5000 0. 0. + 552 5.5100 0. 0. + 553 5.5200 0. 0. + 554 5.5300 0. 0. + 555 5.5400 0. 0. + 556 5.5500 0. 0. + 557 5.5600 0. 0. + 558 5.5700 0. 0. + 559 5.5800 0. 0. + 560 5.5900 0. 0. + 561 5.6000 0. 0. + 562 5.6100 0. 0. + 563 5.6200 0. 0. + 564 5.6300 0. 0. + 565 5.6400 0. 0. + 566 5.6500 0. 0. + 567 5.6600 0. 0. + 568 5.6700 0. 0. + 569 5.6800 0. 0. + 570 5.6900 0. 0. + 571 5.7000 0. 0. + 572 5.7100 0. 0. + 573 5.7200 0. 0. + 574 5.7300 0. 0. + 575 5.7400 0. 0. + 576 5.7500 0. 0. + 577 5.7600 0. 0. + 578 5.7700 0. 0. + 579 5.7800 0. 0. + 580 5.7900 0. 0. + 581 5.8000 0. 0. + 582 5.8100 0. 0. + 583 5.8200 0. 0. + 584 5.8300 0. 0. + 585 5.8400 0. 0. + 586 5.8500 0. 0. + 587 5.8600 0. 0. + 588 5.8700 0. 0. + 589 5.8800 0. 0. + 590 5.8900 0. 0. + 591 5.9000 0. 0. + 592 5.9100 0. 0. + 593 5.9200 0. 0. + 594 5.9300 0. 0. + 595 5.9400 0. 0. + 596 5.9500 0. 0. + 597 5.9600 0. 0. + 598 5.9700 0. 0. + 599 5.9800 0. 0. + 600 5.9900 0. 0. + 2 -1.1334126013936E+00 + 1 0.0000000000000E+00 9.6924580895996E-09 + 2 1.0000000000000E-02 -1.7885185699234E-05 + 3 2.0000000000000E-02 -1.4339473340065E-04 + 4 3.0000000000000E-02 -4.8570164612939E-04 + 5 4.0000000000000E-02 -1.1569946683822E-03 + 6 5.0000000000000E-02 -2.2737849138415E-03 + 7 6.0000000000000E-02 -3.9579782296680E-03 + 8 7.0000000000000E-02 -6.3376470325464E-03 + 9 8.0000000000000E-02 -9.5474450441189E-03 + 10 9.0000000000000E-02 -1.3728619931581E-02 + 11 1.0000000000000E-01 -1.9028591986776E-02 + 12 1.1000000000000E-01 -2.5600081271944E-02 + 13 1.2000000000000E-01 -3.3599780704752E-02 + 14 1.3000000000000E-01 -4.3186587908324E-02 + 15 1.4000000000000E-01 -5.4519423860826E-02 + 16 1.5000000000000E-01 -6.7754680993016E-02 + 17 1.6000000000000E-01 -8.3043356963291E-02 + 18 1.7000000000000E-01 -1.0052794247799E-01 + 19 1.8000000000000E-01 -1.2033914184686E-01 + 20 1.9000000000000E-01 -1.4259251314599E-01 + 21 2.0000000000000E-01 -1.6738512063747E-01 + 22 2.1000000000000E-01 -1.9479229526627E-01 + 23 2.2000000000000E-01 -2.2486459949326E-01 + 24 2.3000000000000E-01 -2.5762509037666E-01 + 25 2.4000000000000E-01 -2.9306696970905E-01 + 26 2.5000000000000E-01 -3.3115170225879E-01 + 27 2.6000000000000E-01 -3.7180767293194E-01 + 28 2.7000000000000E-01 -4.1492944121725E-01 + 29 2.8000000000000E-01 -4.6037763691774E-01 + 30 2.9000000000000E-01 -5.0797952528255E-01 + 31 3.0000000000000E-01 -5.5753025265266E-01 + 32 3.1000000000000E-01 -6.0879476607999E-01 + 33 3.2000000000000E-01 -6.6151038255291E-01 + 34 3.3000000000000E-01 -7.1538996595215E-01 + 35 3.4000000000000E-01 -7.7012565315867E-01 + 36 3.5000000000000E-01 -8.2539305531120E-01 + 37 3.6000000000000E-01 -8.8085584650868E-01 + 38 3.7000000000000E-01 -9.3617064067318E-01 + 39 3.8000000000000E-01 -9.9099204817967E-01 + 40 3.9000000000000E-01 -1.0449777975052E+00 + 41 4.0000000000000E-01 -1.0977938037642E+00 + 42 4.1000000000000E-01 -1.1491190657153E+00 + 43 4.2000000000000E-01 -1.1986502756945E+00 + 44 4.3000000000000E-01 -1.2461060329258E+00 + 45 4.4000000000000E-01 -1.2912305596525E+00 + 46 4.5000000000000E-01 -1.3337968313304E+00 + 47 4.6000000000000E-01 -1.3736090464364E+00 + 48 4.7000000000000E-01 -1.4105043779303E+00 + 49 4.8000000000000E-01 -1.4443539666385E+00 + 50 4.9000000000000E-01 -1.4750631363446E+00 + 51 5.0000000000000E-01 -1.5025708306606E+00 + 52 5.1000000000000E-01 -1.5268482922755E+00 + 53 5.2000000000000E-01 -1.5478970253898E+00 + 54 5.3000000000000E-01 -1.5657461014901E+00 + 55 5.4000000000000E-01 -1.5804488865655E+00 + 56 5.5000000000000E-01 -1.5920792839227E+00 + 57 5.6000000000000E-01 -1.6007276004410E+00 + 58 5.7000000000000E-01 -1.6064961550491E+00 + 59 5.8000000000000E-01 -1.6094947560396E+00 + 60 5.9000000000000E-01 -1.6098361783377E+00 + 61 6.0000000000000E-01 -1.6076317728188E+00 + 62 6.1000000000000E-01 -1.6029873371650E+00 + 63 6.2000000000000E-01 -1.5959993715700E+00 + 64 6.3000000000000E-01 -1.5867518329697E+00 + 65 6.4000000000000E-01 -1.5753134885977E+00 + 66 6.5000000000000E-01 -1.5617359538337E+00 + 67 6.6000000000000E-01 -1.5460524809217E+00 + 68 6.7000000000000E-01 -1.5282775446280E+00 + 69 6.8000000000000E-01 -1.5084072488142E+00 + 70 6.9000000000000E-01 -1.4864205547743E+00 + 71 7.0000000000000E-01 -1.4622813086468E+00 + 72 7.1000000000000E-01 -1.4359410218723E+00 + 73 7.2000000000000E-01 -1.4073423361597E+00 + 74 7.3000000000000E-01 -1.3764230833665E+00 + 75 7.4000000000000E-01 -1.3431208316706E+00 + 76 7.5000000000000E-01 -1.3073777929633E+00 + 77 7.6000000000000E-01 -1.2691459530011E+00 + 78 7.7000000000000E-01 -1.2283922759303E+00 + 79 7.8000000000000E-01 -1.1851038286691E+00 + 80 7.9000000000000E-01 -1.1392926685235E+00 + 81 8.0000000000000E-01 -1.0910003394615E+00 + 82 8.1000000000000E-01 -1.0403018286875E+00 + 83 8.2000000000000E-01 -9.8730884547351E-01 + 84 8.3000000000000E-01 -9.3217229840656E-01 + 85 8.4000000000000E-01 -8.7508386502005E-01 + 86 8.5000000000000E-01 -8.1627656878522E-01 + 87 8.6000000000000E-01 -7.5602430216812E-01 + 88 8.7000000000000E-01 -6.9464026034569E-01 + 89 8.8000000000000E-01 -6.3247427759491E-01 + 90 8.9000000000000E-01 -5.6990908664805E-01 + 91 9.0000000000000E-01 -5.0735554973786E-01 + 92 9.1000000000000E-01 -4.4524693791856E-01 + 93 9.2000000000000E-01 -3.8403236182240E-01 + 94 9.3000000000000E-01 -3.2416948160555E-01 + 95 9.4000000000000E-01 -2.6611664579340E-01 + 96 9.5000000000000E-01 -2.1032462745663E-01 + 97 9.6000000000000E-01 -1.5722814111215E-01 + 98 9.7000000000000E-01 -1.0723733450889E-01 + 99 9.8000000000000E-01 -6.0729455690443E-02 + 100 9.9000000000000E-01 -1.8040897196373E-02 + 101 1.0000000000000E+00 2.0540184144543E-02 + 102 1.0100000000000E+00 5.4780481648576E-02 + 103 1.0200000000000E+00 8.4507210268670E-02 + 104 1.0300000000000E+00 1.0961267548444E-01 + 105 1.0400000000000E+00 1.3005760155581E-01 + 106 1.0500000000000E+00 1.4587310639015E-01 + 107 1.0600000000000E+00 1.5716123868089E-01 + 108 1.0700000000000E+00 1.6409402376440E-01 + 109 1.0800000000000E+00 1.6691099724485E-01 + 110 1.0900000000000E+00 1.6591523894288E-01 + 111 1.1000000000000E+00 1.6146795341614E-01 + 112 1.1100000000000E+00 1.5398167640618E-01 + 113 1.1200000000000E+00 1.4391221812590E-01 + 114 1.1300000000000E+00 1.3174948381392E-01 + 115 1.1400000000000E+00 1.1800733837627E-01 + 116 1.1500000000000E+00 1.0321270493549E-01 + 117 1.1600000000000E+00 8.7894105760324E-02 + 118 1.1700000000000E+00 7.2569857972349E-02 + 119 1.1800000000000E+00 5.7736246284759E-02 + 120 1.1900000000000E+00 4.3856941584307E-02 + 121 1.2000000000000E+00 3.1386368299758E-02 + 122 1.2100000000000E+00 2.0685850545459E-02 + 123 1.2200000000000E+00 1.2022179932672E-02 + 124 1.2300000000000E+00 5.6046205460262E-03 + 125 1.2400000000000E+00 1.5680141609851E-03 + 126 1.2500000000000E+00 4.4344046025148E-05 + 127 1.2600000000000E+00 6.0570100425418E-06 + 128 1.2700000000000E+00 -1.8214421651249E-06 + 129 1.2800 -0. + 130 1.2900 0. + 131 1.3000 0. + 132 1.3100 0. + 133 1.3200 0. + 134 1.3300 0. + 135 1.3400 0. + 136 1.3500 0. + 137 1.3600 0. + 138 1.3700 0. + 139 1.3800 0. + 140 1.3900 0. + 141 1.4000 0. + 142 1.4100 0. + 143 1.4200 0. + 144 1.4300 0. + 145 1.4400 0. + 146 1.4500 0. + 147 1.4600 0. + 148 1.4700 0. + 149 1.4800 0. + 150 1.4900 0. + 151 1.5000 0. + 152 1.5100 0. + 153 1.5200 0. + 154 1.5300 0. + 155 1.5400 0. + 156 1.5500 0. + 157 1.5600 0. + 158 1.5700 0. + 159 1.5800 0. + 160 1.5900 0. + 161 1.6000 0. + 162 1.6100 0. + 163 1.6200 0. + 164 1.6300 0. + 165 1.6400 0. + 166 1.6500 0. + 167 1.6600 0. + 168 1.6700 0. + 169 1.6800 0. + 170 1.6900 0. + 171 1.7000 0. + 172 1.7100 0. + 173 1.7200 0. + 174 1.7300 0. + 175 1.7400 0. + 176 1.7500 0. + 177 1.7600 0. + 178 1.7700 0. + 179 1.7800 0. + 180 1.7900 0. + 181 1.8000 0. + 182 1.8100 0. + 183 1.8200 0. + 184 1.8300 0. + 185 1.8400 0. + 186 1.8500 0. + 187 1.8600 0. + 188 1.8700 0. + 189 1.8800 0. + 190 1.8900 0. + 191 1.9000 0. + 192 1.9100 0. + 193 1.9200 0. + 194 1.9300 0. + 195 1.9400 0. + 196 1.9500 0. + 197 1.9600 0. + 198 1.9700 0. + 199 1.9800 0. + 200 1.9900 0. + 201 2.0000 0. + 202 2.0100 0. + 203 2.0200 0. + 204 2.0300 0. + 205 2.0400 0. + 206 2.0500 0. + 207 2.0600 0. + 208 2.0700 0. + 209 2.0800 0. + 210 2.0900 0. + 211 2.1000 0. + 212 2.1100 0. + 213 2.1200 0. + 214 2.1300 0. + 215 2.1400 0. + 216 2.1500 0. + 217 2.1600 0. + 218 2.1700 0. + 219 2.1800 0. + 220 2.1900 0. + 221 2.2000 0. + 222 2.2100 0. + 223 2.2200 0. + 224 2.2300 0. + 225 2.2400 0. + 226 2.2500 0. + 227 2.2600 0. + 228 2.2700 0. + 229 2.2800 0. + 230 2.2900 0. + 231 2.3000 0. + 232 2.3100 0. + 233 2.3200 0. + 234 2.3300 0. + 235 2.3400 0. + 236 2.3500 0. + 237 2.3600 0. + 238 2.3700 0. + 239 2.3800 0. + 240 2.3900 0. + 241 2.4000 0. + 242 2.4100 0. + 243 2.4200 0. + 244 2.4300 0. + 245 2.4400 0. + 246 2.4500 0. + 247 2.4600 0. + 248 2.4700 0. + 249 2.4800 0. + 250 2.4900 0. + 251 2.5000 0. + 252 2.5100 0. + 253 2.5200 0. + 254 2.5300 0. + 255 2.5400 0. + 256 2.5500 0. + 257 2.5600 0. + 258 2.5700 0. + 259 2.5800 0. + 260 2.5900 0. + 261 2.6000 0. + 262 2.6100 0. + 263 2.6200 0. + 264 2.6300 0. + 265 2.6400 0. + 266 2.6500 0. + 267 2.6600 0. + 268 2.6700 0. + 269 2.6800 0. + 270 2.6900 0. + 271 2.7000 0. + 272 2.7100 0. + 273 2.7200 0. + 274 2.7300 0. + 275 2.7400 0. + 276 2.7500 0. + 277 2.7600 0. + 278 2.7700 0. + 279 2.7800 0. + 280 2.7900 0. + 281 2.8000 0. + 282 2.8100 0. + 283 2.8200 0. + 284 2.8300 0. + 285 2.8400 0. + 286 2.8500 0. + 287 2.8600 0. + 288 2.8700 0. + 289 2.8800 0. + 290 2.8900 0. + 291 2.9000 0. + 292 2.9100 0. + 293 2.9200 0. + 294 2.9300 0. + 295 2.9400 0. + 296 2.9500 0. + 297 2.9600 0. + 298 2.9700 0. + 299 2.9800 0. + 300 2.9900 0. + 301 3.0000 0. + 302 3.0100 0. + 303 3.0200 0. + 304 3.0300 0. + 305 3.0400 0. + 306 3.0500 0. + 307 3.0600 0. + 308 3.0700 0. + 309 3.0800 0. + 310 3.0900 0. + 311 3.1000 0. + 312 3.1100 0. + 313 3.1200 0. + 314 3.1300 0. + 315 3.1400 0. + 316 3.1500 0. + 317 3.1600 0. + 318 3.1700 0. + 319 3.1800 0. + 320 3.1900 0. + 321 3.2000 0. + 322 3.2100 0. + 323 3.2200 0. + 324 3.2300 0. + 325 3.2400 0. + 326 3.2500 0. + 327 3.2600 0. + 328 3.2700 0. + 329 3.2800 0. + 330 3.2900 0. + 331 3.3000 0. + 332 3.3100 0. + 333 3.3200 0. + 334 3.3300 0. + 335 3.3400 0. + 336 3.3500 0. + 337 3.3600 0. + 338 3.3700 0. + 339 3.3800 0. + 340 3.3900 0. + 341 3.4000 0. + 342 3.4100 0. + 343 3.4200 0. + 344 3.4300 0. + 345 3.4400 0. + 346 3.4500 0. + 347 3.4600 0. + 348 3.4700 0. + 349 3.4800 0. + 350 3.4900 0. + 351 3.5000 0. + 352 3.5100 0. + 353 3.5200 0. + 354 3.5300 0. + 355 3.5400 0. + 356 3.5500 0. + 357 3.5600 0. + 358 3.5700 0. + 359 3.5800 0. + 360 3.5900 0. + 361 3.6000 0. + 362 3.6100 0. + 363 3.6200 0. + 364 3.6300 0. + 365 3.6400 0. + 366 3.6500 0. + 367 3.6600 0. + 368 3.6700 0. + 369 3.6800 0. + 370 3.6900 0. + 371 3.7000 0. + 372 3.7100 0. + 373 3.7200 0. + 374 3.7300 0. + 375 3.7400 0. + 376 3.7500 0. + 377 3.7600 0. + 378 3.7700 0. + 379 3.7800 0. + 380 3.7900 0. + 381 3.8000 0. + 382 3.8100 0. + 383 3.8200 0. + 384 3.8300 0. + 385 3.8400 0. + 386 3.8500 0. + 387 3.8600 0. + 388 3.8700 0. + 389 3.8800 0. + 390 3.8900 0. + 391 3.9000 0. + 392 3.9100 0. + 393 3.9200 0. + 394 3.9300 0. + 395 3.9400 0. + 396 3.9500 0. + 397 3.9600 0. + 398 3.9700 0. + 399 3.9800 0. + 400 3.9900 0. + 401 4.0000 0. + 402 4.0100 0. + 403 4.0200 0. + 404 4.0300 0. + 405 4.0400 0. + 406 4.0500 0. + 407 4.0600 0. + 408 4.0700 0. + 409 4.0800 0. + 410 4.0900 0. + 411 4.1000 0. + 412 4.1100 0. + 413 4.1200 0. + 414 4.1300 0. + 415 4.1400 0. + 416 4.1500 0. + 417 4.1600 0. + 418 4.1700 0. + 419 4.1800 0. + 420 4.1900 0. + 421 4.2000 0. + 422 4.2100 0. + 423 4.2200 0. + 424 4.2300 0. + 425 4.2400 0. + 426 4.2500 0. + 427 4.2600 0. + 428 4.2700 0. + 429 4.2800 0. + 430 4.2900 0. + 431 4.3000 0. + 432 4.3100 0. + 433 4.3200 0. + 434 4.3300 0. + 435 4.3400 0. + 436 4.3500 0. + 437 4.3600 0. + 438 4.3700 0. + 439 4.3800 0. + 440 4.3900 0. + 441 4.4000 0. + 442 4.4100 0. + 443 4.4200 0. + 444 4.4300 0. + 445 4.4400 0. + 446 4.4500 0. + 447 4.4600 0. + 448 4.4700 0. + 449 4.4800 0. + 450 4.4900 0. + 451 4.5000 0. + 452 4.5100 0. + 453 4.5200 0. + 454 4.5300 0. + 455 4.5400 0. + 456 4.5500 0. + 457 4.5600 0. + 458 4.5700 0. + 459 4.5800 0. + 460 4.5900 0. + 461 4.6000 0. + 462 4.6100 0. + 463 4.6200 0. + 464 4.6300 0. + 465 4.6400 0. + 466 4.6500 0. + 467 4.6600 0. + 468 4.6700 0. + 469 4.6800 0. + 470 4.6900 0. + 471 4.7000 0. + 472 4.7100 0. + 473 4.7200 0. + 474 4.7300 0. + 475 4.7400 0. + 476 4.7500 0. + 477 4.7600 0. + 478 4.7700 0. + 479 4.7800 0. + 480 4.7900 0. + 481 4.8000 0. + 482 4.8100 0. + 483 4.8200 0. + 484 4.8300 0. + 485 4.8400 0. + 486 4.8500 0. + 487 4.8600 0. + 488 4.8700 0. + 489 4.8800 0. + 490 4.8900 0. + 491 4.9000 0. + 492 4.9100 0. + 493 4.9200 0. + 494 4.9300 0. + 495 4.9400 0. + 496 4.9500 0. + 497 4.9600 0. + 498 4.9700 0. + 499 4.9800 0. + 500 4.9900 0. + 501 5.0000 0. + 502 5.0100 0. + 503 5.0200 0. + 504 5.0300 0. + 505 5.0400 0. + 506 5.0500 0. + 507 5.0600 0. + 508 5.0700 0. + 509 5.0800 0. + 510 5.0900 0. + 511 5.1000 0. + 512 5.1100 0. + 513 5.1200 0. + 514 5.1300 0. + 515 5.1400 0. + 516 5.1500 0. + 517 5.1600 0. + 518 5.1700 0. + 519 5.1800 0. + 520 5.1900 0. + 521 5.2000 0. + 522 5.2100 0. + 523 5.2200 0. + 524 5.2300 0. + 525 5.2400 0. + 526 5.2500 0. + 527 5.2600 0. + 528 5.2700 0. + 529 5.2800 0. + 530 5.2900 0. + 531 5.3000 0. + 532 5.3100 0. + 533 5.3200 0. + 534 5.3300 0. + 535 5.3400 0. + 536 5.3500 0. + 537 5.3600 0. + 538 5.3700 0. + 539 5.3800 0. + 540 5.3900 0. + 541 5.4000 0. + 542 5.4100 0. + 543 5.4200 0. + 544 5.4300 0. + 545 5.4400 0. + 546 5.4500 0. + 547 5.4600 0. + 548 5.4700 0. + 549 5.4800 0. + 550 5.4900 0. + 551 5.5000 0. + 552 5.5100 0. + 553 5.5200 0. + 554 5.5300 0. + 555 5.5400 0. + 556 5.5500 0. + 557 5.5600 0. + 558 5.5700 0. + 559 5.5800 0. + 560 5.5900 0. + 561 5.6000 0. + 562 5.6100 0. + 563 5.6200 0. + 564 5.6300 0. + 565 5.6400 0. + 566 5.6500 0. + 567 5.6600 0. + 568 5.6700 0. + 569 5.6800 0. + 570 5.6900 0. + 571 5.7000 0. + 572 5.7100 0. + 573 5.7200 0. + 574 5.7300 0. + 575 5.7400 0. + 576 5.7500 0. + 577 5.7600 0. + 578 5.7700 0. + 579 5.7800 0. + 580 5.7900 0. + 581 5.8000 0. + 582 5.8100 0. + 583 5.8200 0. + 584 5.8300 0. + 585 5.8400 0. + 586 5.8500 0. + 587 5.8600 0. + 588 5.8700 0. + 589 5.8800 0. + 590 5.8900 0. + 591 5.9000 0. + 592 5.9100 0. + 593 5.9200 0. + 594 5.9300 0. + 595 5.9400 0. + 596 5.9500 0. + 597 5.9600 0. + 598 5.9700 0. + 599 5.9800 0. + 600 5.9900 0. + 4 + 1 0.0000000000000E+00 -1.0254837966597E+01 + 2 1.0000000000000E-02 -1.0253952214126E+01 + 3 2.0000000000000E-02 -1.0251312934903E+01 + 4 3.0000000000000E-02 -1.0246982838551E+01 + 5 4.0000000000000E-02 -1.0241060003917E+01 + 6 5.0000000000000E-02 -1.0233672370910E+01 + 7 6.0000000000000E-02 -1.0224969648811E+01 + 8 7.0000000000000E-02 -1.0215114487015E+01 + 9 8.0000000000000E-02 -1.0204273720544E+01 + 10 9.0000000000000E-02 -1.0192610380914E+01 + 11 1.0000000000000E-01 -1.0180276971845E+01 + 12 1.1000000000000E-01 -1.0167410292796E+01 + 13 1.2000000000000E-01 -1.0154127887932E+01 + 14 1.3000000000000E-01 -1.0140526031652E+01 + 15 1.4000000000000E-01 -1.0126679046403E+01 + 16 1.5000000000000E-01 -1.0112639686247E+01 + 17 1.6000000000000E-01 -1.0098440302378E+01 + 18 1.7000000000000E-01 -1.0084094523646E+01 + 19 1.8000000000000E-01 -1.0069599222357E+01 + 20 1.9000000000000E-01 -1.0054936583597E+01 + 21 2.0000000000000E-01 -1.0040076145229E+01 + 22 2.1000000000000E-01 -1.0024976720566E+01 + 23 2.2000000000000E-01 -1.0009588152989E+01 + 24 2.3000000000000E-01 -9.9938528813758E+00 + 25 2.4000000000000E-01 -9.9777073150606E+00 + 26 2.5000000000000E-01 -9.9610830307861E+00 + 27 2.6000000000000E-01 -9.9439078104709E+00 + 28 2.7000000000000E-01 -9.9261065408926E+00 + 29 2.8000000000000E-01 -9.9076019946518E+00 + 30 2.9000000000000E-01 -9.8883155076457E+00 + 31 3.0000000000000E-01 -9.8681675652930E+00 + 32 3.1000000000000E-01 -9.8470783011582E+00 + 33 3.2000000000000E-01 -9.8249679154353E+00 + 34 3.3000000000000E-01 -9.8017570129164E+00 + 35 3.4000000000000E-01 -9.7773668684906E+00 + 36 3.5000000000000E-01 -9.7517196323759E+00 + 37 3.6000000000000E-01 -9.7247384993237E+00 + 38 3.7000000000000E-01 -9.6963478792897E+00 + 39 3.8000000000000E-01 -9.6664736232172E+00 + 40 3.9000000000000E-01 -9.6350433715701E+00 + 41 4.0000000000000E-01 -9.6019871026654E+00 + 42 4.1000000000000E-01 -9.5672379587551E+00 + 43 4.2000000000000E-01 -9.5307334148410E+00 + 44 4.3000000000000E-01 -9.4924168262230E+00 + 45 4.4000000000000E-01 -9.4522393451409E+00 + 46 4.5000000000000E-01 -9.4101621362973E+00 + 47 4.6000000000000E-01 -9.3661587524365E+00 + 48 4.7000000000000E-01 -9.3202174663487E+00 + 49 4.8000000000000E-01 -9.2723433064609E+00 + 50 4.9000000000000E-01 -9.2225595260088E+00 + 51 5.0000000000000E-01 -9.1709082593029E+00 + 52 5.1000000000000E-01 -9.1174501888462E+00 + 53 5.2000000000000E-01 -9.0622631561155E+00 + 54 5.3000000000000E-01 -9.0054397821475E+00 + 55 5.4000000000000E-01 -8.9470842965479E+00 + 56 5.5000000000000E-01 -8.8873088791295E+00 + 57 5.6000000000000E-01 -8.8262298761559E+00 + 58 5.7000000000000E-01 -8.7639642514485E+00 + 59 5.8000000000000E-01 -8.7006265749248E+00 + 60 5.9000000000000E-01 -8.6363267518823E+00 + 61 6.0000000000000E-01 -8.5711685791618E+00 + 62 6.1000000000000E-01 -8.5052491012389E+00 + 63 6.2000000000000E-01 -8.4386586498250E+00 + 64 6.3000000000000E-01 -8.3714813945106E+00 + 65 6.4000000000000E-01 -8.3037962104506E+00 + 66 6.5000000000000E-01 -8.2356776773547E+00 + 67 6.6000000000000E-01 -8.1671970531017E+00 + 68 6.7000000000000E-01 -8.0984231056122E+00 + 69 6.8000000000000E-01 -8.0294227302089E+00 + 70 6.9000000000000E-01 -7.9602613204677E+00 + 71 7.0000000000000E-01 -7.8910028949202E+00 + 72 7.1000000000000E-01 -7.8217100080524E+00 + 73 7.2000000000000E-01 -7.7524434914361E+00 + 74 7.3000000000000E-01 -7.6832620800299E+00 + 75 7.4000000000000E-01 -7.6142219807162E+00 + 76 7.5000000000000E-01 -7.5453764362784E+00 + 77 7.6000000000000E-01 -7.4767753300081E+00 + 78 7.7000000000000E-01 -7.4084648655691E+00 + 79 7.8000000000000E-01 -7.3404873449556E+00 + 80 7.9000000000000E-01 -7.2728810559213E+00 + 81 8.0000000000000E-01 -7.2056802701018E+00 + 82 8.1000000000000E-01 -7.1389153446419E+00 + 83 8.2000000000000E-01 -7.0726129140459E+00 + 84 8.3000000000000E-01 -7.0067961552202E+00 + 85 8.4000000000000E-01 -6.9414851067000E+00 + 86 8.5000000000000E-01 -6.8766970230779E+00 + 87 8.6000000000000E-01 -6.8124467467960E+00 + 88 8.7000000000000E-01 -6.7487470814214E+00 + 89 8.8000000000000E-01 -6.6856091532393E+00 + 90 8.9000000000000E-01 -6.6230427505227E+00 + 91 9.0000000000000E-01 -6.5610566327323E+00 + 92 9.1000000000000E-01 -6.4996588041917E+00 + 93 9.2000000000000E-01 -6.4388567491141E+00 + 94 9.3000000000000E-01 -6.3786576266033E+00 + 95 9.4000000000000E-01 -6.3190684257415E+00 + 96 9.5000000000000E-01 -6.2600960821147E+00 + 97 9.6000000000000E-01 -6.2017475578435E+00 + 98 9.7000000000000E-01 -6.1440298879513E+00 + 99 9.8000000000000E-01 -6.0869501961151E+00 + 100 9.9000000000000E-01 -6.0305156832844E+00 + 101 1.0000000000000E+00 -5.9747335924841E+00 + 102 1.0100000000000E+00 -5.9196111533771E+00 + 103 1.0200000000000E+00 -5.8651555098429E+00 + 104 1.0300000000000E+00 -5.8113736338921E+00 + 105 1.0400000000000E+00 -5.7582722288720E+00 + 106 1.0500000000000E+00 -5.7058576249316E+00 + 107 1.0600000000000E+00 -5.6541356692762E+00 + 108 1.0700000000000E+00 -5.6031116137322E+00 + 109 1.0800000000000E+00 -5.5527900017062E+00 + 110 1.0900000000000E+00 -5.5031745565594E+00 + 111 1.1000000000000E+00 -5.4542680730059E+00 + 112 1.1100000000000E+00 -5.4060723130331E+00 + 113 1.1200000000000E+00 -5.3585879074735E+00 + 114 1.1300000000000E+00 -5.3118142641412E+00 + 115 1.1400000000000E+00 -5.2657494832335E+00 + 116 1.1500000000000E+00 -5.2203902803020E+00 + 117 1.1600000000000E+00 -5.1757319170452E+00 + 118 1.1700000000000E+00 -5.1317681397148E+00 + 119 1.1800000000000E+00 -5.0884911249177E+00 + 120 1.1900000000000E+00 -5.0458914321543E+00 + 121 1.2000000000000E+00 -5.0039579628629E+00 + 122 1.2100000000000E+00 -4.9626779226022E+00 + 123 1.2200000000000E+00 -4.9220370626077E+00 + 124 1.2300000000000E+00 -4.8820209774822E+00 + 125 1.2400000000000E+00 -4.8426158321113E+00 + 126 1.2500000000000E+00 -4.8038083667802E+00 + 127 1.2600000000000E+00 -4.7655858922895E+00 + 128 1.2700000000000E+00 -4.7279362815439E+00 + 129 1.2800000000000E+00 -4.6908479604499E+00 + 130 1.2900000000000E+00 -4.6543098853374E+00 + 131 1.3000000000000E+00 -4.6183115154290E+00 + 132 1.3100000000000E+00 -4.5828428683175E+00 + 133 1.3200000000000E+00 -4.5478944702648E+00 + 134 1.3300000000000E+00 -4.5134572912039E+00 + 135 1.3400000000000E+00 -4.4795227200025E+00 + 136 1.3500000000000E+00 -4.4460825729333E+00 + 137 1.3600000000000E+00 -4.4131337052014E+00 + 138 1.3700000000000E+00 -4.3806793878938E+00 + 139 1.3800000000000E+00 -4.3487138517674E+00 + 140 1.3900000000000E+00 -4.3172283239957E+00 + 141 1.4000000000000E+00 -4.2862159436229E+00 + 142 1.4100000000000E+00 -4.2556689382479E+00 + 143 1.4200000000000E+00 -4.2255796187641E+00 + 144 1.4300000000000E+00 -4.1959400722117E+00 + 145 1.4400000000000E+00 -4.1667422327813E+00 + 146 1.4500000000000E+00 -4.1379777502146E+00 + 147 1.4600000000000E+00 -4.1096301968266E+00 + 148 1.4700000000000E+00 -4.0816714139674E+00 + 149 1.4800000000000E+00 -4.0540886684356E+00 + 150 1.4900000000000E+00 -4.0268771517227E+00 + 151 1.5000000000000E+00 -4.0000286587869E+00 + 152 1.5100000000000E+00 -3.9735361692945E+00 + 153 1.5200000000000E+00 -3.9473926898244E+00 + 154 1.5300000000000E+00 -3.9215914093538E+00 + 155 1.5400000000000E+00 -3.8961256675219E+00 + 156 1.5500000000000E+00 -3.8709889544408E+00 + 157 1.5600000000000E+00 -3.8461749083215E+00 + 158 1.5700000000000E+00 -3.8216773139403E+00 + 159 1.5800000000000E+00 -3.7974901016039E+00 + 160 1.5900000000000E+00 -3.7736073463967E+00 + 161 1.6000000000000E+00 -3.7500232675087E+00 + 162 1.6100000000000E+00 -3.7267322274600E+00 + 163 1.6200000000000E+00 -3.7037287310707E+00 + 164 1.6300000000000E+00 -3.6810074240504E+00 + 165 1.6400000000000E+00 -3.6585630911234E+00 + 166 1.6500000000000E+00 -3.6363906536330E+00 + 167 1.6600000000000E+00 -3.6144851666097E+00 + 168 1.6700000000000E+00 -3.5928418152557E+00 + 169 1.6800000000000E+00 -3.5714559124327E+00 + 170 1.6900000000000E+00 -3.5503228841427E+00 + 171 1.7000000000000E+00 -3.5294382973303E+00 + 172 1.7100000000000E+00 -3.5087978848036E+00 + 173 1.7200000000000E+00 -3.4883964225764E+00 + 174 1.7300000000000E+00 -3.4682296223688E+00 + 175 1.7400000000000E+00 -3.4482971058304E+00 + 176 1.7500000000000E+00 -3.4285923151514E+00 + 177 1.7600000000000E+00 -3.4091114455363E+00 + 178 1.7700000000000E+00 -3.3898507016661E+00 + 179 1.7800000000000E+00 -3.3708063737600E+00 + 180 1.7900000000000E+00 -3.3519748345936E+00 + 181 1.8000000000000E+00 -3.3333525377554E+00 + 182 1.8100000000000E+00 -3.3149360150903E+00 + 183 1.8200000000000E+00 -3.2967218746760E+00 + 184 1.8300000000000E+00 -3.2787067987275E+00 + 185 1.8400000000000E+00 -3.2608875415823E+00 + 186 1.8500000000000E+00 -3.2432609277522E+00 + 187 1.8600000000000E+00 -3.2258238500371E+00 + 188 1.8700000000000E+00 -3.2085732676996E+00 + 189 1.8800000000000E+00 -3.1915062046975E+00 + 190 1.8900000000000E+00 -3.1746197479732E+00 + 191 1.9000000000000E+00 -3.1579110457959E+00 + 192 1.9100000000000E+00 -3.1413773061566E+00 + 193 1.9200000000000E+00 -3.1250157952133E+00 + 194 1.9300000000000E+00 -3.1088238357841E+00 + 195 1.9400000000000E+00 -3.0927988058871E+00 + 196 1.9500000000000E+00 -3.0769381373251E+00 + 197 1.9600000000000E+00 -3.0612393143139E+00 + 198 1.9700000000000E+00 -3.0456998721520E+00 + 199 1.9800000000000E+00 -3.0303173959306E+00 + 200 1.9900000000000E+00 -3.0150895192830E+00 + 201 2.0000000000000E+00 -3.0000139231708E+00 + 202 2.0100000000000E+00 -2.9850883347068E+00 + 203 2.0200000000000E+00 -2.9703105260127E+00 + 204 2.0300000000000E+00 -2.9556783131103E+00 + 205 2.0400000000000E+00 -2.9411895548461E+00 + 206 2.0500000000000E+00 -2.9268421518463E+00 + 207 2.0600000000000E+00 -2.9126340455031E+00 + 208 2.0700000000000E+00 -2.8985632169899E+00 + 209 2.0800000000000E+00 -2.8846276863048E+00 + 210 2.0900000000000E+00 -2.8708255113424E+00 + 211 2.1000000000000E+00 -2.8571547869909E+00 + 212 2.1100000000000E+00 -2.8436136442557E+00 + 213 2.1200000000000E+00 -2.8302002494077E+00 + 214 2.1300000000000E+00 -2.8169128031552E+00 + 215 2.1400000000000E+00 -2.8037495398395E+00 + 216 2.1500000000000E+00 -2.7907087266528E+00 + 217 2.1600000000000E+00 -2.7777886628772E+00 + 218 2.1700000000000E+00 -2.7649876791461E+00 + 219 2.1800000000000E+00 -2.7523041367243E+00 + 220 2.1900000000000E+00 -2.7397364268092E+00 + 221 2.2000000000000E+00 -2.7272829698504E+00 + 222 2.2100000000000E+00 -2.7149422148875E+00 + 223 2.2200000000000E+00 -2.7027126389065E+00 + 224 2.2300000000000E+00 -2.6905927462132E+00 + 225 2.2400000000000E+00 -2.6785810678230E+00 + 226 2.2500000000000E+00 -2.6666761608677E+00 + 227 2.2600000000000E+00 -2.6548766080175E+00 + 228 2.2700000000000E+00 -2.6431810169184E+00 + 229 2.2800000000000E+00 -2.6315880196446E+00 + 230 2.2900000000000E+00 -2.6200962721649E+00 + 231 2.3000000000000E+00 -2.6087044538234E+00 + 232 2.3100000000000E+00 -2.5974112668334E+00 + 233 2.3200000000000E+00 -2.5862154357846E+00 + 234 2.3300000000000E+00 -2.5751157071628E+00 + 235 2.3400000000000E+00 -2.5641108488818E+00 + 236 2.3500000000000E+00 -2.5531996498281E+00 + 237 2.3600000000000E+00 -2.5423809194157E+00 + 238 2.3700000000000E+00 -2.5316534871535E+00 + 239 2.3800000000000E+00 -2.5210162022232E+00 + 240 2.3900000000000E+00 -2.5104679330673E+00 + 241 2.4000000000000E+00 -2.5000075669879E+00 + 242 2.4100000000000E+00 -2.4896340097558E+00 + 243 2.4200000000000E+00 -2.4793461852284E+00 + 244 2.4300000000000E+00 -2.4691430349777E+00 + 245 2.4400000000000E+00 -2.4590235179272E+00 + 246 2.4500000000000E+00 -2.4489866099980E+00 + 247 2.4600000000000E+00 -2.4390313037631E+00 + 248 2.4700000000000E+00 -2.4291566081101E+00 + 249 2.4800000000000E+00 -2.4193615479126E+00 + 250 2.4900000000000E+00 -2.4096451637090E+00 + 251 2.5000000000000E+00 -2.4000065113893E+00 + 252 2.5100000000000E+00 -2.3904446618891E+00 + 253 2.5200000000000E+00 -2.3809587008911E+00 + 254 2.5300000000000E+00 -2.3715477285336E+00 + 255 2.5400000000000E+00 -2.3622108591279E+00 + 256 2.5500000000000E+00 -2.3529472208711E+00 + 257 2.5600000000000E+00 -2.3437559555789E+00 + 258 2.5700000000000E+00 -2.3346362185404E+00 + 259 2.5800000000000E+00 -2.3255871778372E+00 + 260 2.5900000000000E+00 -2.3166080142660E+00 + 261 2.6000000000000E+00 -2.3076979225825E+00 + 262 2.6100000000000E+00 -2.2988561088608E+00 + 263 2.6200000000000E+00 -2.2900817898061E+00 + 264 2.6300000000000E+00 -2.2813741961021E+00 + 265 2.6400000000000E+00 -2.2727325702994E+00 + 266 2.6500000000000E+00 -2.2641561651325E+00 + 267 2.6600000000000E+00 -2.2556442449129E+00 + 268 2.6700000000000E+00 -2.2471960852026E+00 + 269 2.6800000000000E+00 -2.2388109722487E+00 + 270 2.6900000000000E+00 -2.2304882029227E+00 + 271 2.7000000000000E+00 -2.2222270845201E+00 + 272 2.7100000000000E+00 -2.2140269345586E+00 + 273 2.7200000000000E+00 -2.2058870805922E+00 + 274 2.7300000000000E+00 -2.1978068600273E+00 + 275 2.7400000000000E+00 -2.1897856199431E+00 + 276 2.7500000000000E+00 -2.1818227169157E+00 + 277 2.7600000000000E+00 -2.1739175168458E+00 + 278 2.7700000000000E+00 -2.1660693947905E+00 + 279 2.7800000000000E+00 -2.1582777347990E+00 + 280 2.7900000000000E+00 -2.1505419297508E+00 + 281 2.8000000000000E+00 -2.1428613811986E+00 + 282 2.8100000000000E+00 -2.1352354992134E+00 + 283 2.8200000000000E+00 -2.1276637022339E+00 + 284 2.8300000000000E+00 -2.1201454169188E+00 + 285 2.8400000000000E+00 -2.1126800780013E+00 + 286 2.8500000000000E+00 -2.1052671281484E+00 + 287 2.8600000000000E+00 -2.0979060178215E+00 + 288 2.8700000000000E+00 -2.0905962051410E+00 + 289 2.8800000000000E+00 -2.0833371557530E+00 + 290 2.8900000000000E+00 -2.0761283426995E+00 + 291 2.9000000000000E+00 -2.0689692462907E+00 + 292 2.9100000000000E+00 -2.0618593539799E+00 + 293 2.9200000000000E+00 -2.0547981602414E+00 + 294 2.9300000000000E+00 -2.0477851664509E+00 + 295 2.9400000000000E+00 -2.0408198807679E+00 + 296 2.9500000000000E+00 -2.0339018180204E+00 + 297 2.9600000000000E+00 -2.0270304995929E+00 + 298 2.9700000000000E+00 -2.0202054533155E+00 + 299 2.9800000000000E+00 -2.0134262133563E+00 + 300 2.9900000000000E+00 -2.0066923201149E+00 + 301 3.0000000000000E+00 -2.0000033201186E+00 + 302 3.0100000000000E+00 -1.9933587659210E+00 + 303 3.0200000000000E+00 -1.9867582160017E+00 + 304 3.0300000000000E+00 -1.9802012346692E+00 + 305 3.0400000000000E+00 -1.9736873919643E+00 + 306 3.0500000000000E+00 -1.9672162635666E+00 + 307 3.0600000000000E+00 -1.9607874307022E+00 + 308 3.0700000000000E+00 -1.9544004800534E+00 + 309 3.0800000000000E+00 -1.9480550036703E+00 + 310 3.0900000000000E+00 -1.9417505988834E+00 + 311 3.1000000000000E+00 -1.9354868682192E+00 + 312 3.1100000000000E+00 -1.9292634193162E+00 + 313 3.1200000000000E+00 -1.9230798648430E+00 + 314 3.1300000000000E+00 -1.9169358224180E+00 + 315 3.1400000000000E+00 -1.9108309145306E+00 + 316 3.1500000000000E+00 -1.9047647684640E+00 + 317 3.1600000000000E+00 -1.8987370162193E+00 + 318 3.1700000000000E+00 -1.8927472944409E+00 + 319 3.1800000000000E+00 -1.8867952443436E+00 + 320 3.1900000000000E+00 -1.8808805116412E+00 + 321 3.2000000000000E+00 -1.8750027464758E+00 + 322 3.2100000000000E+00 -1.8691616033493E+00 + 323 3.2200000000000E+00 -1.8633567410551E+00 + 324 3.2300000000000E+00 -1.8575878226124E+00 + 325 3.2400000000000E+00 -1.8518545152003E+00 + 326 3.2500000000000E+00 -1.8461564900944E+00 + 327 3.2600000000000E+00 -1.8404934226034E+00 + 328 3.2700000000000E+00 -1.8348649920080E+00 + 329 3.2800000000000E+00 -1.8292708815000E+00 + 330 3.2900000000000E+00 -1.8237107781227E+00 + 331 3.3000000000000E+00 -1.8181843727132E+00 + 332 3.3100000000000E+00 -1.8126913598446E+00 + 333 3.3200000000000E+00 -1.8072314377697E+00 + 334 3.3300000000000E+00 -1.8018043083658E+00 + 335 3.3400000000000E+00 -1.7964096770807E+00 + 336 3.3500000000000E+00 -1.7910472528795E+00 + 337 3.3600000000000E+00 -1.7857167481914E+00 + 338 3.3700000000000E+00 -1.7804178788595E+00 + 339 3.3800000000000E+00 -1.7751503640894E+00 + 340 3.3900000000000E+00 -1.7699139263999E+00 + 341 3.4000000000000E+00 -1.7647082915746E+00 + 342 3.4100000000000E+00 -1.7595331886134E+00 + 343 3.4200000000000E+00 -1.7543883496861E+00 + 344 3.4300000000000E+00 -1.7492735100858E+00 + 345 3.4400000000000E+00 -1.7441884081834E+00 + 346 3.4500000000000E+00 -1.7391327853837E+00 + 347 3.4600000000000E+00 -1.7341063860808E+00 + 348 3.4700000000000E+00 -1.7291089576152E+00 + 349 3.4800000000000E+00 -1.7241402502318E+00 + 350 3.4900000000000E+00 -1.7192000170379E+00 + 351 3.5000000000000E+00 -1.7142880139627E+00 + 352 3.5100000000000E+00 -1.7094039997167E+00 + 353 3.5200000000000E+00 -1.7045477357524E+00 + 354 3.5300000000000E+00 -1.6997189862255E+00 + 355 3.5400000000000E+00 -1.6949175179568E+00 + 356 3.5500000000000E+00 -1.6901431003941E+00 + 357 3.5600000000000E+00 -1.6853955055763E+00 + 358 3.5700000000000E+00 -1.6806745080961E+00 + 359 3.5800000000000E+00 -1.6759798850651E+00 + 360 3.5900000000000E+00 -1.6713114160781E+00 + 361 3.6000000000000E+00 -1.6666688831792E+00 + 362 3.6100000000000E+00 -1.6620520708274E+00 + 363 3.6200000000000E+00 -1.6574607658637E+00 + 364 3.6300000000000E+00 -1.6528947574776E+00 + 365 3.6400000000000E+00 -1.6483538371757E+00 + 366 3.6500000000000E+00 -1.6438377987492E+00 + 367 3.6600000000000E+00 -1.6393464382434E+00 + 368 3.6700000000000E+00 -1.6348795539262E+00 + 369 3.6800000000000E+00 -1.6304369462586E+00 + 370 3.6900000000000E+00 -1.6260184178645E+00 + 371 3.7000000000000E+00 -1.6216237735020E+00 + 372 3.7100000000000E+00 -1.6172528200340E+00 + 373 3.7200000000000E+00 -1.6129053664003E+00 + 374 3.7300000000000E+00 -1.6085812235896E+00 + 375 3.7400000000000E+00 -1.6042802046126E+00 + 376 3.7500000000000E+00 -1.6000021244740E+00 + 377 3.7600000000000E+00 -1.5957468001472E+00 + 378 3.7700000000000E+00 -1.5915140505471E+00 + 379 3.7800000000000E+00 -1.5873036965054E+00 + 380 3.7900000000000E+00 -1.5831155607445E+00 + 381 3.8000000000000E+00 -1.5789494678532E+00 + 382 3.8100000000000E+00 -1.5748052442616E+00 + 383 3.8200000000000E+00 -1.5706827182178E+00 + 384 3.8300000000000E+00 -1.5665817197634E+00 + 385 3.8400000000000E+00 -1.5625020807107E+00 + 386 3.8500000000000E+00 -1.5584436346194E+00 + 387 3.8600000000000E+00 -1.5544062167740E+00 + 388 3.8700000000000E+00 -1.5503896641616E+00 + 389 3.8800000000000E+00 -1.5463938154500E+00 + 390 3.8900000000000E+00 -1.5424185109659E+00 + 391 3.9000000000000E+00 -1.5384635926737E+00 + 392 3.9100000000000E+00 -1.5345289041548E+00 + 393 3.9200000000000E+00 -1.5306142905867E+00 + 394 3.9300000000000E+00 -1.5267195987227E+00 + 395 3.9400000000000E+00 -1.5228446768721E+00 + 396 3.9500000000000E+00 -1.5189893748803E+00 + 397 3.9600000000000E+00 -1.5151535441094E+00 + 398 3.9700000000000E+00 -1.5113370374194E+00 + 399 3.9800000000000E+00 -1.5075397091489E+00 + 400 3.9900000000000E+00 -1.5037614150972E+00 + 401 4.0000000000000E+00 -1.5000020125052E+00 + 402 4.0100000000000E+00 -1.4962613600384E+00 + 403 4.0200000000000E+00 -1.4925393177682E+00 + 404 4.0300000000000E+00 -1.4888357471553E+00 + 405 4.0400000000000E+00 -1.4851505110319E+00 + 406 4.0500000000000E+00 -1.4814834735852E+00 + 407 4.0600000000000E+00 -1.4778345003403E+00 + 408 4.0700000000000E+00 -1.4742034581443E+00 + 409 4.0800000000000E+00 -1.4705902151494E+00 + 410 4.0900000000000E+00 -1.4669946407977E+00 + 411 4.1000000000000E+00 -1.4634166058047E+00 + 412 4.1100000000000E+00 -1.4598559821445E+00 + 413 4.1200000000000E+00 -1.4563126430342E+00 + 414 4.1300000000000E+00 -1.4527864629187E+00 + 415 4.1400000000000E+00 -1.4492773174562E+00 + 416 4.1500000000000E+00 -1.4457850835033E+00 + 417 4.1600000000000E+00 -1.4423096391010E+00 + 418 4.1700000000000E+00 -1.4388508634598E+00 + 419 4.1800000000000E+00 -1.4354086369466E+00 + 420 4.1900000000000E+00 -1.4319828410699E+00 + 421 4.2000000000000E+00 -1.4285733584672E+00 + 422 4.2100000000000E+00 -1.4251800728910E+00 + 423 4.2200000000000E+00 -1.4218028691956E+00 + 424 4.2300000000000E+00 -1.4184416333242E+00 + 425 4.2400000000000E+00 -1.4150962522962E+00 + 426 4.2500000000000E+00 -1.4117666141943E+00 + 427 4.2600000000000E+00 -1.4084526081521E+00 + 428 4.2700000000000E+00 -1.4051541243419E+00 + 429 4.2800000000000E+00 -1.4018710539622E+00 + 430 4.2900000000000E+00 -1.3986032892263E+00 + 431 4.3000000000000E+00 -1.3953507233501E+00 + 432 4.3100000000000E+00 -1.3921132505406E+00 + 433 4.3200000000000E+00 -1.3888907659843E+00 + 434 4.3300000000000E+00 -1.3856831658361E+00 + 435 4.3400000000000E+00 -1.3824903472079E+00 + 436 4.3500000000000E+00 -1.3793122081579E+00 + 437 4.3600000000000E+00 -1.3761486476795E+00 + 438 4.3700000000000E+00 -1.3729995656906E+00 + 439 4.3800000000000E+00 -1.3698648630233E+00 + 440 4.3900000000000E+00 -1.3667444414131E+00 + 441 4.4000000000000E+00 -1.3636382034890E+00 + 442 4.4100000000000E+00 -1.3605460527632E+00 + 443 4.4200000000000E+00 -1.3574678936211E+00 + 444 4.4300000000000E+00 -1.3544036313113E+00 + 445 4.4400000000000E+00 -1.3513531719363E+00 + 446 4.4500000000000E+00 -1.3483164224425E+00 + 447 4.4600000000000E+00 -1.3452932906109E+00 + 448 4.4700000000000E+00 -1.3422836850478E+00 + 449 4.4800000000000E+00 -1.3392875151755E+00 + 450 4.4900000000000E+00 -1.3363046912233E+00 + 451 4.5000000000000E+00 -1.3333351242183E+00 + 452 4.5100000000000E+00 -1.3303787259770E+00 + 453 4.5200000000000E+00 -1.3274354090962E+00 + 454 4.5300000000000E+00 -1.3245050869443E+00 + 455 4.5400000000000E+00 -1.3215876736534E+00 + 456 4.5500000000000E+00 -1.3186830841101E+00 + 457 4.5600000000000E+00 -1.3157912339478E+00 + 458 4.5700000000000E+00 -1.3129120395384E+00 + 459 4.5800000000000E+00 -1.3100454179842E+00 + 460 4.5900000000000E+00 -1.3071912871097E+00 + 461 4.6000000000000E+00 -1.3043495654543E+00 + 462 4.6100000000000E+00 -1.3015201722640E+00 + 463 4.6200000000000E+00 -1.2987030274841E+00 + 464 4.6300000000000E+00 -1.2958980517515E+00 + 465 4.6400000000000E+00 -1.2931051663873E+00 + 466 4.6500000000000E+00 -1.2903242933894E+00 + 467 4.6600000000000E+00 -1.2875553554252E+00 + 468 4.6700000000000E+00 -1.2847982758246E+00 + 469 4.6800000000000E+00 -1.2820529785727E+00 + 470 4.6900000000000E+00 -1.2793193883030E+00 + 471 4.7000000000000E+00 -1.2765974302905E+00 + 472 4.7100000000000E+00 -1.2738870304445E+00 + 473 4.7200000000000E+00 -1.2711881153027E+00 + 474 4.7300000000000E+00 -1.2685006120235E+00 + 475 4.7400000000000E+00 -1.2658244483805E+00 + 476 4.7500000000000E+00 -1.2631595527551E+00 + 477 4.7600000000000E+00 -1.2605058541310E+00 + 478 4.7700000000000E+00 -1.2578632820869E+00 + 479 4.7800000000000E+00 -1.2552317667913E+00 + 480 4.7900000000000E+00 -1.2526112389955E+00 + 481 4.8000000000000E+00 -1.2500016300281E+00 + 482 4.8100000000000E+00 -1.2474028717886E+00 + 483 4.8200000000000E+00 -1.2448148967419E+00 + 484 4.8300000000000E+00 -1.2422376379119E+00 + 485 4.8400000000000E+00 -1.2396710288762E+00 + 486 4.8500000000000E+00 -1.2371150037603E+00 + 487 4.8600000000000E+00 -1.2345694972316E+00 + 488 4.8700000000000E+00 -1.2320344444944E+00 + 489 4.8800000000000E+00 -1.2295097812840E+00 + 490 4.8900000000000E+00 -1.2269954438613E+00 + 491 4.9000000000000E+00 -1.2244913690077E+00 + 492 4.9100000000000E+00 -1.2219974940195E+00 + 493 4.9200000000000E+00 -1.2195137567028E+00 + 494 4.9300000000000E+00 -1.2170400953684E+00 + 495 4.9400000000000E+00 -1.2145764488265E+00 + 496 4.9500000000000E+00 -1.2121227563817E+00 + 497 4.9600000000000E+00 -1.2096789578284E+00 + 498 4.9700000000000E+00 -1.2072449934452E+00 + 499 4.9800000000000E+00 -1.2048208039906E+00 + 500 4.9900000000000E+00 -1.2024063306979E+00 + 501 5.0000000000000E+00 -1.2000015152705E+00 + 502 5.0100000000000E+00 -1.1976062998773E+00 + 503 5.0200000000000E+00 -1.1952206271481E+00 + 504 5.0300000000000E+00 -1.1928444401687E+00 + 505 5.0400000000000E+00 -1.1904776824768E+00 + 506 5.0500000000000E+00 -1.1881202980572E+00 + 507 5.0600000000000E+00 -1.1857722313375E+00 + 508 5.0700000000000E+00 -1.1834334271840E+00 + 509 5.0800000000000E+00 -1.1811038308967E+00 + 510 5.0900000000000E+00 -1.1787833882057E+00 + 511 5.1000000000000E+00 -1.1764720452669E+00 + 512 5.1100000000000E+00 -1.1741697486573E+00 + 513 5.1200000000000E+00 -1.1718764453716E+00 + 514 5.1300000000000E+00 -1.1695920828175E+00 + 515 5.1400000000000E+00 -1.1673166088124E+00 + 516 5.1500000000000E+00 -1.1650499715785E+00 + 517 5.1600000000000E+00 -1.1627921197397E+00 + 518 5.1700000000000E+00 -1.1605430023174E+00 + 519 5.1800000000000E+00 -1.1583025687264E+00 + 520 5.1900000000000E+00 -1.1560707687717E+00 + 521 5.2000000000000E+00 -1.1538475526441E+00 + 522 5.2100000000000E+00 -1.1516328709170E+00 + 523 5.2200000000000E+00 -1.1494266745425E+00 + 524 5.2300000000000E+00 -1.1472289148478E+00 + 525 5.2400000000000E+00 -1.1450395435318E+00 + 526 5.2500000000000E+00 -1.1428585126611E+00 + 527 5.2600000000000E+00 -1.1406857746670E+00 + 528 5.2700000000000E+00 -1.1385212823419E+00 + 529 5.2800000000000E+00 -1.1363649888358E+00 + 530 5.2900000000000E+00 -1.1342168476529E+00 + 531 5.3000000000000E+00 -1.1320768126482E+00 + 532 5.3100000000000E+00 -1.1299448380246E+00 + 533 5.3200000000000E+00 -1.1278208783290E+00 + 534 5.3300000000000E+00 -1.1257048884497E+00 + 535 5.3400000000000E+00 -1.1235968236128E+00 + 536 5.3500000000000E+00 -1.1214966393790E+00 + 537 5.3600000000000E+00 -1.1194042916409E+00 + 538 5.3700000000000E+00 -1.1173197366196E+00 + 539 5.3800000000000E+00 -1.1152429308614E+00 + 540 5.3900000000000E+00 -1.1131738312354E+00 + 541 5.4000000000000E+00 -1.1111123949300E+00 + 542 5.4100000000000E+00 -1.1090585794504E+00 + 543 5.4200000000000E+00 -1.1070123426150E+00 + 544 5.4300000000000E+00 -1.1049736425532E+00 + 545 5.4400000000000E+00 -1.1029424377022E+00 + 546 5.4500000000000E+00 -1.1009186868043E+00 + 547 5.4600000000000E+00 -1.0989023489041E+00 + 548 5.4700000000000E+00 -1.0968933833454E+00 + 549 5.4800000000000E+00 -1.0948917497690E+00 + 550 5.4900000000000E+00 -1.0928974081099E+00 + 551 5.5000000000000E+00 -1.0909103185940E+00 + 552 5.5100000000000E+00 -1.0889304417364E+00 + 553 5.5200000000000E+00 -1.0869577383381E+00 + 554 5.5300000000000E+00 -1.0849921694837E+00 + 555 5.5400000000000E+00 -1.0830336965387E+00 + 556 5.5500000000000E+00 -1.0810822811471E+00 + 557 5.5600000000000E+00 -1.0791378852289E+00 + 558 5.5700000000000E+00 -1.0772004709774E+00 + 559 5.5800000000000E+00 -1.0752700008571E+00 + 560 5.5900000000000E+00 -1.0733464376010E+00 + 561 5.6000000000000E+00 -1.0714297442082E+00 + 562 5.6100000000000E+00 -1.0695198839418E+00 + 563 5.6200000000000E+00 -1.0676168203262E+00 + 564 5.6300000000000E+00 -1.0657205171450E+00 + 565 5.6400000000000E+00 -1.0638309384388E+00 + 566 5.6500000000000E+00 -1.0619480485025E+00 + 567 5.6600000000000E+00 -1.0600718118836E+00 + 568 5.6700000000000E+00 -1.0582021933795E+00 + 569 5.6800000000000E+00 -1.0563391580357E+00 + 570 5.6900000000000E+00 -1.0544826711432E+00 + 571 5.7000000000000E+00 -1.0526326982367E+00 + 572 5.7100000000000E+00 -1.0507892050923E+00 + 573 5.7200000000000E+00 -1.0489521577255E+00 + 574 5.7300000000000E+00 -1.0471215223889E+00 + 575 5.7400000000000E+00 -1.0452972655704E+00 + 576 5.7500000000000E+00 -1.0434793539910E+00 + 577 5.7600000000000E+00 -1.0416677546027E+00 + 578 5.7700000000000E+00 -1.0398624345867E+00 + 579 5.7800000000000E+00 -1.0380633613513E+00 + 580 5.7900000000000E+00 -1.0362705025300E+00 + 581 5.8000000000000E+00 -1.0344838259793E+00 + 582 5.8100000000000E+00 -1.0327032997774E+00 + 583 5.8200000000000E+00 -1.0309288922214E+00 + 584 5.8300000000000E+00 -1.0291605718262E+00 + 585 5.8400000000000E+00 -1.0273983073225E+00 + 586 5.8500000000000E+00 -1.0256420676544E+00 + 587 5.8600000000000E+00 -1.0238918219783E+00 + 588 5.8700000000000E+00 -1.0221475396606E+00 + 589 5.8800000000000E+00 -1.0204091902763E+00 + 590 5.8900000000000E+00 -1.0186767436067E+00 + 591 5.9000000000000E+00 -1.0169501696383E+00 + 592 5.9100000000000E+00 -1.0152294385605E+00 + 593 5.9200000000000E+00 -1.0135145207642E+00 + 594 5.9300000000000E+00 -1.0118053868401E+00 + 595 5.9400000000000E+00 -1.0101020075769E+00 + 596 5.9500000000000E+00 -1.0084043539595E+00 + 597 5.9600000000000E+00 -1.0067123971677E+00 + 598 5.9700000000000E+00 -1.0050261085745E+00 + 599 5.9800000000000E+00 -1.0033454597441E+00 + 600 5.9900000000000E+00 -1.0016704224308E+00 + 1 0.0000000000000E+00 4.2961432847663E+01 2.1333273281243E-07 -8.2345231733407E+02 -5.1842258926627E-05 4.4341107433433E+04 + 2 1.0000000000000E-02 4.2920278738722E+01 -8.2271361696737E+00 -8.2123682882739E+02 4.4278757174451E+02 4.4154361301784E+04 + 3 2.0000000000000E-02 4.2797037694936E+01 -1.6410024646652E+01 -8.1460899426263E+02 8.8184947713008E+02 4.3596544765743E+04 + 4 3.0000000000000E-02 4.2592372072032E+01 -2.4504789960511E+01 -8.0362454854376E+02 1.3135013460980E+03 4.2673722691107E+04 + 5 4.0000000000000E-02 4.2307379545847E+01 -3.2468296960267E+01 -7.8837568876997E+02 1.7341408496351E+03 4.1396101473067E+04 + 6 5.0000000000000E-02 4.1943583938068E+01 -4.0258510716855E+01 -7.6899005938132E+02 2.1402873358586E+03 3.9777785137420E+04 + 7 6.0000000000000E-02 4.1502922463528E+01 -4.7834844271311E+01 -7.4562934375145E+02 2.5286198413706E+03 3.7836570601831E+04 + 8 7.0000000000000E-02 4.0987729576705E+01 -5.5158490432003E+01 -7.1848748596805E+02 2.8960129622969E+03 3.5593726702476E+04 + 9 8.0000000000000E-02 4.0400717595019E+01 -6.2192734037599E+01 -6.8778856654165E+02 3.2395701212655E+03 3.3073701591370E+04 + 10 9.0000000000000E-02 3.9744954311151E+01 -6.8903241362743E+01 -6.5378436030482E+02 3.5566537951699E+03 3.0303800437072E+04 + 11 1.0000000000000E-01 3.9023837838303E+01 -7.5258323646860E+01 -6.1675160884289E+02 3.8449123207317E+03 2.7313827108215E+04 + 12 1.1000000000000E-01 3.8241068960863E+01 -8.1229172068262E+01 -5.7698904338349E+02 4.1023029463761E+03 2.4135693084771E+04 + 13 1.2000000000000E-01 3.7400621287867E+01 -8.6790061860691E+01 -5.3481419710959E+02 4.3271108550663E+03 2.0803002948777E+04 + 14 1.3000000000000E-01 3.6506709527670E+01 -9.1918523671800E+01 -4.9056004830752E+02 4.5179639440243E+03 1.7350621635685E+04 + 15 1.4000000000000E-01 3.5563756219159E+01 -9.6595480686837E+01 -4.4457153758306E+02 4.6738432116889E+03 1.3814229696614E+04 + 16 1.5000000000000E-01 3.4576357267415E+01 -1.0080535047955E+02 -3.9720200355564E+02 4.7940886665647E+03 1.0229873540775E+04 + 17 1.6000000000000E-01 3.3549246639879E+01 -1.0453611099959E+02 -3.4880958195889E+02 4.8784007393827E+03 6.6335169435668E+03 + 18 1.7000000000000E-01 3.2487260582730E+01 -1.0777933055480E+02 -2.9975361293678E+02 4.9268372450094E+03 3.0606005086449E+03 + 19 1.8000000000000E-01 3.1395301716399E+01 -1.1053016209129E+02 -2.5039110053755E+02 4.9398060046171E+03 -4.5438467917902E+02 + 20 1.9000000000000E-01 3.0278303363893E+01 -1.1278730250761E+02 -2.0107326699382E+02 4.9180532997931E+03 -3.8783033409505E+03 + 21 2.0000000000000E-01 2.9141194456175E+01 -1.1455291815578E+02 -1.5214224236843E+02 4.8626483880615E+03 -7.1797565725078E+03 + 22 2.1000000000000E-01 2.7988865345309E+01 -1.1583253807515E+02 -1.0392792758060E+02 4.7749643626774E+03 -1.0329431659926E+04 + 23 2.2000000000000E-01 2.6826134838794E+01 -1.1663491687045E+02 -5.6745065756399E+01 4.6566556867103E+03 -1.3300416586445E+04 + 24 2.3000000000000E-01 2.5657718747665E+01 -1.1697186947748E+02 -1.0890553326460E+01 4.5096327747147E+03 -1.6068475550317E+04 + 25 2.4000000000000E-01 2.4488200217042E+01 -1.1685808035487E+02 3.3358981613102E+01 4.3360340290587E+03 -1.8612281942859E+04 + 26 2.5000000000000E-01 2.3322002081087E+01 -1.1631088989463E+02 7.5749310387868E+01 4.1381957677538E+03 -2.0913606845739E+04 + 27 2.6000000000000E-01 2.2163361455323E+01 -1.1535006105490E+02 1.1605042546277E+02 3.9186205004458E+03 -2.2957460584960E+04 + 28 2.7000000000000E-01 2.1016306748371E+01 -1.1399752938341E+02 1.5405803861821E+02 3.6799440231945E+03 -2.4732187198546E+04 + 29 2.8000000000000E-01 1.9884637242835E+01 -1.1227713971823E+02 1.8959474608856E+02 3.4249018571421E+03 -2.6229449106884E+04 + 30 2.9000000000000E-01 1.8771905361836E+01 -1.1021437292225E+02 2.2251085612497E+02 3.1562949469374E+03 -2.7444289259044E+04 + 31 3.0000000000000E-01 1.7681401703923E+01 -1.0783606603476E+02 2.5268487979495E+02 2.8769576004435E+03 -2.8375704797369E+04 + 32 3.1000000000000E-01 1.6616142895412E+01 -1.0517012918885E+02 2.8002368550303E+02 2.5897220034927E+03 -2.9024684769292E+04 + 33 3.2000000000000E-01 1.5578862275918E+01 -1.0224526259644E+02 3.0446233463716E+02 2.2973886804942E+03 -2.9396309144543E+04 + 34 3.3000000000000E-01 1.4572003400464E+01 -9.9090676766482E+01 3.2596360184391E+02 2.0026951177950E+03 -2.9498257232353E+04 + 35 3.4000000000000E-01 1.3597716310513E+01 -9.5735818991786E+01 3.4451720356220E+02 1.7082875878044E+03 -2.9341063387946E+04 + 36 3.5000000000000E-01 1.2657856496878E+01 -9.2210108942920E+01 3.6013875188193E+02 1.4166948149267E+03 -2.8937664625870E+04 + 37 3.6000000000000E-01 1.1753986450126E+01 -8.8542685992575E+01 3.7286845875173E+02 1.1303042793503E+03 -2.8303325562291E+04 + 38 3.7000000000000E-01 1.0887379669086E+01 -8.4762170645024E+01 3.8276961525160E+02 8.5134106495828E+02 -2.7455219772219E+04 + 39 3.8000000000000E-01 1.0059026975640E+01 -8.0896442176521E+01 3.8992687492931E+02 5.8184978746587E+02 -2.6412200235294E+04 + 40 3.9000000000000E-01 9.2696449643724E+00 -7.6972434301774E+01 3.9444437039182E+02 3.2367939225682E+02 -2.5194505904098E+04 + 41 4.0000000000000E-01 8.5196863989843E+00 -7.3015950379955E+01 3.9644369395100E+02 7.8471128796933E+01 -2.3823392500935E+04 + 42 4.1000000000000E-01 7.8093523538174E+00 -6.9051499361760E+01 3.9606177398426E+02 -1.5235025561442E+02 -2.2320841299531E+04 + 43 4.2000000000000E-01 7.1386058883765E+00 -6.5102153363457E+01 3.9344867849224E+02 -3.6758226906720E+02 -2.0709266763306E+04 + 44 4.3000000000000E-01 6.5071870354635E+00 -6.1189427439948E+01 3.8876537690311E+02 -5.6624729774151E+02 -1.9011189909549E+04 + 45 4.4000000000000E-01 5.9146288793631E+00 -5.7333181820123E+01 3.8218149072475E+02 -7.4759224425164E+02 -1.7248943975175E+04 + 46 4.5000000000000E-01 5.3602744993886E+00 -5.3551546569329E+01 3.7387306226029E+02 -9.1108529152880E+02 -1.5444406700687E+04 + 47 4.6000000000000E-01 4.8432945558867E+00 -4.9860868359048E+01 3.6402036888130E+02 -1.0564100405783E+03 -1.3618740572291E+04 + 48 4.7000000000000E-01 4.3627053003462E+00 -4.6275678757531E+01 3.5280580867344E+02 -1.1834571689667E+03 -1.1792160915587E+04 + 49 4.8000000000000E-01 3.9173867983667E+00 -4.2808683209222E+01 3.4041188075285E+02 -1.2923138589000E+03 -9.9837221849207E+03 + 50 4.9000000000000E-01 3.5061011636959E+00 -3.9470769648605E+01 3.2701928131332E+02 -1.3832512728925E+03 -8.2111378478212E+03 + 51 5.0000000000000E-01 3.1275106130929E+00 -3.6271035498076E+01 3.1280513358499E+02 -1.4567103468244E+03 -6.4906245111199E+03 + 52 5.1000000000000E-01 2.7801951651401E+00 -3.3216831631065E+01 2.9794136717921E+02 -1.5132861693395E+03 -4.8367792320832E+03 + 53 5.2000000000000E-01 2.4626698210436E+00 -3.0313821741639E+01 2.8259325925954E+02 -1.5537112766597E+03 -3.2624813193002E+03 + 54 5.3000000000000E-01 2.1734010816180E+00 -2.7566055452037E+01 2.6691814712276E+02 -1.5788381378133E+03 -1.7788283666984E+03 + 55 5.4000000000000E-01 1.9108226717692E+00 -2.4976053409066E+01 2.5106431871488E+02 -1.5896211235121E+03 -3.9510025637128E+02 + 56 5.5000000000000E-01 1.6733503615563E+00 -2.2544902569122E+01 2.3517008474554E+02 -1.5870982621263E+03 8.8125059334121E+02 + 57 5.6000000000000E-01 1.4593957910514E+00 -2.0272359849323E+01 2.1936303326675E+02 -1.5723730420587E+03 2.0445801186589E+03 + 58 5.7000000000000E-01 1.2673792244400E+00 -1.8156962327162E+01 2.0375946488025E+02 -1.5465965219288E+03 3.0910103442279E+03 + 59 5.8000000000000E-01 1.0957411768478E+00 -1.6196142201587E+01 1.8846400433567E+02 -1.5109499922518E+03 4.0183582264167E+03 + 60 5.9000000000000E-01 9.4295287499476E-01 -1.4386344783591E+01 1.7356938178921E+02 -1.4666283784761E+03 4.8260587706004E+03 + 61 6.0000000000000E-01 8.0752552973697E-01 -1.2723147859345E+01 1.5915637531441E+02 -1.4148246545587E+03 5.5150556418314E+03 + 62 6.1000000000000E-01 6.8801841465594E-01 -1.1201380866186E+01 1.4529390410537E+02 -1.3567153148444E+03 6.0876791404572E+03 + 63 6.2000000000000E-01 5.8304575991694E-01 -9.8152424316677E+00 1.3203926047982E+02 -1.2934471436109E+03 6.5475175741250E+03 + 64 6.3000000000000E-01 4.9128248448695E-01 -8.5584149530183E+00 1.1943846753622E+02 -1.2261253401758E+03 6.8992750791466E+03 + 65 6.4000000000000E-01 4.1146880236060E-01 -7.4241750302127E+00 1.0752674834695E+02 -1.1558030972998E+03 7.1486236284598E+03 + 66 6.5000000000000E-01 3.4241374958981E-01 -6.4054987108880E+00 9.6329091898326E+01 -1.0834726789929E+03 7.3020512119046E+03 + 67 6.6000000000000E-01 2.8299768858489E-01 -5.4951606551884E+00 8.5860900610695E+01 -1.0100580292683E+03 7.3667087208689E+03 + 68 6.7000000000000E-01 2.3217385431132E-01 -4.6858264812809E+00 7.6128704144642E+01 -9.3640890542910E+02 7.3502577021745E+03 + 69 6.8000000000000E-01 1.8896901363634E-01 -3.9701377047186E+00 6.7130924320564E+01 -8.6329651442541E+02 7.2607222526380E+03 + 70 6.9000000000000E-01 1.5248331419381E-01 -3.3407888349156E+00 5.8858676351177E+01 -7.9141060372971E+02 7.1063467519617E+03 + 71 7.0000000000000E-01 1.2188940277204E-01 -2.7905963372863E+00 5.1296592158447E+01 -7.2135794131941E+02 6.8954611917609E+03 + 72 7.1000000000000E-01 9.6430895444184E-02 -2.3125593082578E+00 4.4423652314907E+01 -6.5366209671776E+02 6.6363553221458E+03 + 73 7.2000000000000E-01 7.5420282530375E-02 -1.8999118404498E+00 3.8214014065342E+01 -5.8876442452457E+02 6.3371639909060E+03 + 74 7.3000000000000E-01 5.8236351098430E-02 -1.5461671754862E+00 3.2637823957574E+01 -5.2702613937123E+02 6.0057642147096E+03 + 75 7.4000000000000E-01 4.4321206180290E-02 -1.2451538508795E+00 2.7662004783119E+01 -4.6873135939048E+02 5.6496843772082E+03 + 76 7.5000000000000E-01 3.3176969322653E-02 -9.9104414425340E-01 2.3251007769613E+01 -4.1409098987352E+02 5.2760267610056E+03 + 77 7.6000000000000E-01 2.4362229626537E-02 -7.7837520220362E-01 1.9367522277704E+01 -3.6324731616318E+02 4.8914034604874E+03 + 78 7.7000000000000E-01 1.7488318192019E-02 -6.0206331196157E-01 1.5973136584335E+01 -3.1627917197124E+02 4.5018854028781E+03 + 79 7.8000000000000E-01 1.2215472003980E-02 -4.5741183157179E-01 1.3028944660111E+01 -2.7320755022004E+02 4.1129645440160E+03 + 80 7.9000000000000E-01 8.2489479051137E-03 -3.4011333861752E-01 1.0496095157213E+01 -2.3400152871772E+02 3.7295287761393E+03 + 81 8.0000000000000E-01 5.3351415339797E-03 -2.4624658902283E-01 8.3362800882066E+00 -1.9858438668579E+02 3.3558487217616E+03 + 82 8.1000000000000E-01 3.2577600851013E-03 -1.7226889661051E-01 6.5121618723111E+00 -1.6683979591981E+02 2.9955757818460E+03 + 83 8.2000000000000E-01 1.8340915939402E-03 -1.1500455164614E-01 4.9877385458843E+00 -1.3861797956219E+02 2.6517504756935E+03 + 84 8.3000000000000E-01 9.1140727478465E-04 -7.1629893427069E-02 3.7286479602469E+00 -1.1374174070283E+02 2.3268199302247E+03 + 85 8.4000000000000E-01 3.6352734586511E-04 -3.9655639055263E-02 2.7024127085535E+00 -9.2012274350412E+01 2.0226635067395E+03 + 86 8.5000000000000E-01 8.7574855705852E-05 -1.6907048968630E-02 1.8786283332945E+00 -7.3214687886951E+01 1.7406253038914E+03 + 87 8.6000000000000E-01 9.3635851699840E-07 -1.5024807489439E-03 1.2290980549207E+00 -5.7123166909350E+01 1.4815523554988E+03 + 88 8.7000000000000E-01 3.8442943285474E-05 8.1691526318323E-03 7.2791783147409E-01 -4.3505735691897E+01 1.2458373155681E+03 + 89 8.8000000000000E-01 1.4978015806700E-04 1.3471544404434E-02 3.5151600755778E-01 -3.2128573387177E+01 1.0334644303972E+03 + 90 8.9000000000000E-01 2.9713083265398E-04 1.5544344040534E-02 7.8652140436896E-02 -2.2759858815289E+01 8.4405766138105E+02 + 91 9.0000000000000E-01 4.5305072231070E-04 1.5326311390293E-02 -1.0962019348347E-01 -1.5173127821985E+01 6.7692987443401E+02 + 92 9.1000000000000E-01 5.9857329414365E-04 1.3577939230283E-02 -2.3002170126784E-01 -9.1501376401225E+00 5.3113209094085E+02 + 93 9.2000000000000E-01 7.2153686693561E-04 1.0903257750807E-02 -2.9714186761375E-01 -4.4832422530858E+00 4.0550189078252E+02 + 94 9.3000000000000E-01 8.1512469529950E-04 7.7705833407314E-03 -3.2355480703711E-01 -9.7729140477124E-01 2.9871015613074E+02 + 95 9.4000000000000E-01 8.7660645185600E-04 4.5320216008174E-03 -3.1995180555570E-01 1.5489265716999E+00 2.0930545457613E+02 + 96 9.5000000000000E-01 9.0626789025475E-04 1.4415800795792E-03 -2.9528611841348E-01 3.2616714642721E+00 1.3575547670697E+02 + 97 9.6000000000000E-01 9.0651424377051E-04 -1.3282108634120E-03 -2.5692588406482E-01 4.3116355131822E+00 7.6485053196067E+01 + 98 9.7000000000000E-01 8.8113209977688E-04 -3.6712309335864E-03 -2.1081135567445E-01 4.8336892866834E+00 2.9910396469881E+01 + 99 9.8000000000000E-01 8.3469405545662E-04 -5.5342822594593E-03 -1.6161302797992E-01 4.9469500166797E+00 -5.5306809774697E+00 + 100 9.9000000000000E-01 7.7209036720198E-04 -6.9051747369074E-03 -1.1288763889800E-01 4.7551313752082E+00 -3.1352711629921E+01 + 101 1.0000000000000E+00 6.9817201533853E-04 -7.8023497327179E-03 -6.7229440722266E-02 4.3471327742476E+00 -4.9000722524175E+01 + 102 1.0100000000000E+00 6.1749007523189E-04 -8.2659835686737E-03 -2.6414555443739E-02 3.7978263071808E+00 -5.9832542042682E+01 + 103 1.0200000000000E+00 5.3411697386611E-04 -8.3504924332052E-03 8.4633562465362E-03 3.1690003527745E+00 -6.5105133164689E+01 + 104 1.0300000000000E+00 4.5153607663771E-04 -8.1183446859896E-03 3.6867480497288E-02 2.5104205041711E+00 -6.5964756634570E+01 + 105 1.0400000000000E+00 3.7258705097817E-04 -7.6350747746782E-03 5.8703276313450E-02 1.8609707820136E+00 -6.3440704161249E+01 + 106 1.0500000000000E+00 2.9945555442049E-04 -6.9653849260004E-03 7.4215571270638E-02 1.2498409016194E+00 -5.8442299699792E+01 + 107 1.0600000000000E+00 2.3369695983342E-04 -6.1702161433087E-03 8.3897629523861E-02 6.9772860955856E-01 -5.1758825999958E+01 + 108 1.0700000000000E+00 1.7628502384054E-04 -5.3046685058748E-03 8.8412202673611E-02 2.1802962601334E-01 -4.4062013834539E+01 + 109 1.0800000000000E+00 1.2767760213208E-04 -4.4166519730559E-03 8.8524317586985E-02 -1.8200853025756E-01 -3.5910712931113E+01 + 110 1.0900000000000E+00 8.7892686366428E-05 -3.5461524785520E-03 8.5045337330557E-02 -5.0018874702565E-01 -2.7757363338203E+01 + 111 1.1000000000000E+00 5.6589162996788E-05 -2.7250036647166E-03 7.8787651264696E-02 -7.3833865512514E-01 -1.9955887829943E+01 + 112 1.1100000000000E+00 3.3147757346233E-05 -1.9770618023670E-03 7.0529208019085E-02 -9.0136946728108E-01 -1.2770641202204E+01 + 113 1.1200000000000E+00 1.6748607531900E-05 -1.3186898400957E-03 6.0986999397202E-02 -9.9642814716332E-01 -6.3860707059727E+00 + 114 1.1300000000000E+00 6.4428100532417E-06 -7.5946586324848E-04 5.0798531751068E-02 -1.0321483923566E+00 -9.1676833691544E-01 + 115 1.1400000000000E+00 1.2160742758227E-06 -3.0304106001496E-04 4.0510282049206E-02 -1.0180028841913E+00 3.5823743386166E+00 + 116 1.1500000000000E+00 4.3324439589910E-08 5.1917559658408E-05 3.0572125298761E-02 -9.6375651457282E-01 7.1061646289775E+00 + 117 1.1600000000000E+00 1.9336822962355E-06 3.1075441564269E-04 2.1336734935553E-02 -8.7901793406103E-01 9.6894801341677E+00 + 118 1.1700000000000E+00 5.9657634560740E-06 4.8186744188176E-04 1.3062994950702E-02 -7.7288474100915E-01 1.1398196095985E+01 + 119 1.1800000000000E+00 1.1313620335736E-05 5.7580055573496E-04 5.9225175831055E-03 -6.5367599633794E-01 1.2320814410786E+01 + 120 1.1900000000000E+00 1.7263976968082E-05 6.0441331140739E-04 8.4304944650730E-06 -5.2874446836567E-01 1.2560903758304E+01 + 121 1.2000000000000E+00 2.3225627887086E-05 5.8014658992885E-04 -4.6543219854810E-03 -4.0436009560574E-01 1.2230425618221E+01 + 122 1.2100000000000E+00 2.8732025690768E-05 5.1539605732380E-04 -8.0978306418390E-03 -2.8565557028390E-01 1.1443988585167E+01 + 123 1.2200000000000E+00 3.3438167329732E-05 4.2199890162925E-04 -1.0399800472142E-02 -1.7662467312632E-01 1.0314043700773E+01 + 124 1.2300000000000E+00 3.7112917225419E-05 3.1083410666902E-04 -1.1672337946712E-02 -8.0163994479613E-02 8.9470075138921E+00 + 125 1.2400000000000E+00 3.9627885212556E-05 1.9153215458534E-04 -1.2051334176595E-02 1.8510706101274E-03 7.4402765990190E+00 + 126 1.2500000000000E+00 4.0943918496100E-05 7.2286636075515E-05 -1.1686743118256E-02 6.8464707861284E-02 5.8800786185218E+00 + 127 1.2600000000000E+00 4.1096178140240E-05 -4.0242326684653E-05 -1.0733970335637E-02 1.1952147607891E-01 4.3400897475196E+00 + 128 1.2700000000000E+00 4.0178659832500E-05 -1.4094470685597E-04 -9.3465111260848E-03 1.5553676922698E-01 2.8807370616648E+00 + 129 1.2800000000000E+00 3.8328894699219E-05 -2.2621014764632E-04 -7.6699086242497E-03 1.7756335860491E-01 1.5490967950357E+00 + 130 1.2900000000000E+00 3.5713434290432E-05 -2.9382378630990E-04 -5.8370428183036E-03 1.8705950948184E-01 3.7929514412402E-01 + 131 1.3000000000000E+00 3.2514591004250E-05 -3.4282147706447E-04 -3.9647111360811E-03 1.8576322400023E-01 -6.0668282846919E-01 + 132 1.3100000000000E+00 2.8918776661505E-05 -3.7331695819352E-04 -2.1514205290772E-03 1.7557622581351E-01 -1.3978689232515E+00 + 133 1.3200000000000E+00 2.5106661051208E-05 -3.8631254418056E-04 -4.7627937345246E-04 1.5846039330424E-01 -1.9929608437524E+00 + 134 1.3300000000000E+00 2.1245262207735E-05 -3.8350368238745E-04 1.0011452573580E-03 1.3634848839242E-01 -2.3988270872926E+00 + 135 1.3400000000000E+00 1.7481983978230E-05 -3.6708629182124E-04 2.2401538064689E-03 1.1107024143790E-01 -2.6289425231692E+00 + 136 1.3500000000000E+00 1.3940534922751E-05 -3.3957427578079E-04 3.2175798309716E-03 8.4294148718205E-02 -2.7018206664562E+00 + 137 1.3600000000000E+00 1.0718596281612E-05 -3.0363302818513E-04 3.9259512943891E-03 5.7484724591917E-02 -2.6394989479558E+00 + 138 1.3700000000000E+00 7.8870564404203E-06 -2.6193321557103E-04 4.3712986380659E-03 3.1874439073435E-02 -2.4661232265784E+00 + 139 1.3800000000000E+00 5.4905938848941E-06 -2.1702765002120E-04 4.5707508626159E-03 8.4491591297688E-03 -2.2066676980199E+00 + 140 1.3900000000000E+00 3.5493693315895E-06 -1.7125272352647E-04 4.5500474399070E-03 -1.2054399290202E-02 -1.8858164641910E+00 + 141 1.4000000000000E+00 2.0615791286686E-06 -1.2665467111218E-04 4.3410777412074E-03 -2.9140917469951E-02 -1.5270236691535E+00 + 142 1.4100000000000E+00 1.0066246685437E-06 -8.4939902868427E-05 3.9795418959314E-03 -4.2540252316380E-02 -1.1517605015476E+00 + 143 1.4200000000000E+00 3.4866451646734E-07 -4.7447798799289E-05 3.5028083868367E-03 -5.2184624457602E-02 -7.7894963384020E-01 + 144 1.4300000000000E+00 4.0335526557737E-08 -1.5143700344678E-05 2.9480249657715E-03 -5.8181064783411E-02 -4.2458099132005E-01 + 145 1.4400000000000E+00 2.6454281502257E-08 1.1370641367889E-05 2.3505214541476E-03 -6.0780878966423E-02 -1.0149718663760E-01 + 146 1.4500000000000E+00 2.4753937500739E-07 3.1832201435125E-05 1.7425259807830E-03 -6.0347748931880E-02 1.8066750222676E-01 + 147 1.4600000000000E+00 6.4302619671045E-07 4.6280578679346E-05 1.1522009343119E-03 -5.7325912142687E-02 4.1541398859141E-01 + 148 1.4700000000000E+00 1.1540777507122E-06 5.5013826536795E-05 6.0299149708766E-04 -5.2209653920991E-02 5.9919263598756E-01 + 149 1.4800000000000E+00 1.7259262053336E-06 5.8539259745204E-05 1.1326837549667E-04 -4.5515125802017E-02 7.3112762726984E-01 + 150 1.4900000000000E+00 2.3097092333064E-06 5.7522048197939E-05 -3.0376264775515E-04 -3.7755273951742E-02 8.1267434959373E-01 + 151 1.5000000000000E+00 2.8637917894678E-06 5.2734100768407E-05 -6.3991840937669E-04 -2.9418435447891E-02 8.4723207402598E-01 + 152 1.5100000000000E+00 3.3545872405165E-06 4.5005376769737E-05 -8.9170187098715E-04 -2.0950943402686E-02 8.3973286937004E-01 + 153 1.5200000000000E+00 3.7569111709728E-06 3.5179362928030E-05 -1.0598123848027E-03 -1.2743881438601E-02 7.9622578394935E-01 + 154 1.5300000000000E+00 4.0539164770337E-06 2.4074041047262E-05 -1.1485441597922E-03 -5.1239494146529E-03 7.2347298948171E-01 + 155 1.5400000000000E+00 4.2366695695966E-06 1.2449261342103E-05 -1.1651131975038E-03 1.6517517918794E-03 6.2857193793004E-01 + 156 1.5500000000000E+00 4.3034346783363E-06 9.8104562918906E-07 -1.1189503882133E-03 7.3973351774513E-03 5.1861477450046E-01 + 157 1.5600000000000E+00 4.2587366636818E-06 -9.7570146482778E-06 -1.0209947563076E-03 1.1996559005047E-02 4.0039338363614E-01 + 158 1.5700000000000E+00 4.1122727665618E-06 -1.9305418357881E-05 -8.8301630397325E-04 1.5398561167913E-02 2.8015563897061E-01 + 159 1.5800000000000E+00 3.8777408085609E-06 -2.7323894724587E-05 -7.1699280404375E-04 1.7611425261714E-02 1.6341576926924E-01 + 160 1.5900000000000E+00 3.5716460074987E-06 -3.3590662322210E-05 -5.3455950259635E-04 1.8694123832450E-02 5.4819327771538E-02 + 161 1.6000000000000E+00 3.2121413145029E-06 -3.7996608217503E-05 -3.4654524427280E-04 1.8747377970497E-02 -4.1939269981027E-02 + 162 1.6100000000000E+00 2.8179476128730E-06 -4.0535296917493E-05 -1.6260327293582E-04 1.7903945568672E-02 -1.2414469680304E-01 + 163 1.6200000000000E+00 2.4073906516898E-06 -4.1289776438977E-05 9.0599915526101E-06 1.6318827928981E-02 -1.9008947103294E-01 + 164 1.6300000000000E+00 1.9975818542366E-06 -4.0417159043249E-05 1.6185934169517E-04 1.4159556058896E-02 -2.3881569029325E-01 + 165 1.6400000000000E+00 1.6037604788199E-06 -3.8131923339739E-05 2.9091266839362E-04 1.1599054216054E-02 -2.7044209187706E-01 + 166 1.6500000000000E+00 1.2388054466119E-06 -3.4688818502017E-05 3.9304747767131E-04 8.7999184022308E-03 -2.8883274143790E-01 + 167 1.6600000000000E+00 9.1291679327644E-07 -3.0366142132167E-05 4.6666548345939E-04 5.9184051246915E-03 -2.7339129461670E-01 + 168 1.6700000000000E+00 6.3345939203651E-07 -2.5450350954060E-05 5.1186196808438E-04 3.2185443505047E-03 -2.9615076949232E-01 + 169 1.6800000000000E+00 4.0495550718767E-07 -2.0219982830906E-05 5.3009123715785E-04 1.3449003349748E-04 -3.0371201735915E-01 + 170 1.6900000000000E+00 2.2921709968042E-07 -1.4941579316782E-05 5.1890036317961E-04 -1.8346500266838E-03 6.1573891955998E-02 + 171 1.7000000000000E+00 1.0550958542175E-07 -9.8667225588565E-06 4.9936380970822E-04 -1.2186292141789E-03 -3.3990437241252E-01 + 172 1.7100000000000E+00 3.1034266008547E-08 -5.0451628343010E-06 4.6132739043175E-04 -1.0888858081432E-02 -1.6019647240009E+00 + 173 1.7200000000000E+00 1.2810007166260E-09 -1.1294001170061E-06 2.6953646082177E-04 -2.5596884548404E-02 -4.0541320492425E-01 + 174 1.7300000000000E+00 1.3785132276675E-10 1.9472117599333E-07 2.4417888536792E-05 -1.5988824461397E-02 1.8334473878249E+00 + 175 1.7400000000000E+00 -6.1901072550531E-12 -3.6787541183744E-08 -2.3846582980572E-05 1.7819989667313E-03 9.8693273723006E-01 + 176 1.7500000000000E+00 -2.7620490046277E-12 -2.7695086182440E-09 6.9968256198262E-06 1.7826733651315E-03 -3.8030785508553E-01 + 177 1.7600000000000E+00 0.0000000000000E+00 1.3663330546653E-11 -2.2619257272147E-07 -8.8937108777434E-04 -8.6161608870354E-02 + 178 1.7700000000000E+00 0.0000000000000E+00 -8.7532643203016E-12 -1.5583565225729E-07 9.4067784772464E-05 9.1072424624727E-02 + 179 1.7800000000000E+00 0.0000000000000E+00 -2.4589208431248E-11 5.4746830656341E-08 3.9953294738534E-05 -1.6207731468151E-02 + 180 1.7900000000000E+00 0.0000000000000E+00 6.4849173894036E-12 -2.5211534993838E-09 -1.9100028324966E-05 -5.3853311313343E-03 + 181 1.8000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -1.4328350753164E-09 3.3922817060659E-06 3.7904844954363E-03 + 182 1.8100000000000E+00 0.0000000000000E+00 0.0000000000000E+00 2.9045770905541E-10 -1.6443008211762E-07 -1.0179369442811E-03 + 183 1.8200000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -2.1634112253829E-11 -4.8386164401815E-08 1.4577602643342E-04 + 184 1.8300000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 1.0802273381800E-08 -7.0585942520060E-06 + 185 1.8400000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -9.4674258220093E-10 -1.3440641211645E-06 + 186 1.8500000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 3.5659459283580E-11 3.0089597619778E-07 + 187 1.8600000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -2.6628250918652E-08 + 188 1.8700000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 1.0920062064107E-09 + 189 1.8800000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -1.1675019887496E-11 + 190 1.8900000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -9.6206895291395E-12 + 191 1.9000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 192 1.9100000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 193 1.9200000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 194 1.9300000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 195 1.9400000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 196 1.9500000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 197 1.9600000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 198 1.9700000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 199 1.9800000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 200 1.9900000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 201 2.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 202 2.0100000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 203 2.0200000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 204 2.0300000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 205 2.0400000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 206 2.0500000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 207 2.0600000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 208 2.0700000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 209 2.0800000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 210 2.0900000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 211 2.1000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 212 2.1100000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 213 2.1200000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 214 2.1300000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 215 2.1400000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 216 2.1500000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 217 2.1600000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 218 2.1700000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 219 2.1800000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 220 2.1900000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 221 2.2000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 222 2.2100000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 223 2.2200000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 224 2.2300000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 225 2.2400000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 226 2.2500000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 227 2.2600000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 228 2.2700000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 229 2.2800000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 230 2.2900000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 231 2.3000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 232 2.3100000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 233 2.3200000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 234 2.3300000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 235 2.3400000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 236 2.3500000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 237 2.3600000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 238 2.3700000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 239 2.3800000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 240 2.3900000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 241 2.4000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 242 2.4100000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 243 2.4200000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 244 2.4300000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 245 2.4400000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 246 2.4500000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 247 2.4600000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 248 2.4700000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 249 2.4800000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 250 2.4900000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 251 2.5000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 252 2.5100000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 253 2.5200000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 254 2.5300000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 255 2.5400000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 256 2.5500000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 257 2.5600000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 258 2.5700000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 259 2.5800000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 260 2.5900000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 261 2.6000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 262 2.6100000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 263 2.6200000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 264 2.6300000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 265 2.6400000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 266 2.6500000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 267 2.6600000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 268 2.6700000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 269 2.6800000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 270 2.6900000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 271 2.7000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 272 2.7100000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 273 2.7200000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 274 2.7300000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 275 2.7400000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 276 2.7500000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 277 2.7600000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 278 2.7700000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 279 2.7800000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 280 2.7900000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 281 2.8000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 282 2.8100000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 283 2.8200000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 284 2.8300000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 285 2.8400000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 286 2.8500000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 287 2.8600000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 288 2.8700000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 289 2.8800000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 290 2.8900000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 291 2.9000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 292 2.9100000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 293 2.9200000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 294 2.9300000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 295 2.9400000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 296 2.9500000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 297 2.9600000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 298 2.9700000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 299 2.9800000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 300 2.9900000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 301 3.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 302 3.0100000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 303 3.0200000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 304 3.0300000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 305 3.0400000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 306 3.0500000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 307 3.0600000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 308 3.0700000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 309 3.0800000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 310 3.0900000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 311 3.1000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 312 3.1100000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 313 3.1200000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 314 3.1300000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 315 3.1400000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 316 3.1500000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 317 3.1600000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 318 3.1700000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 319 3.1800000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 320 3.1900000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 321 3.2000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 322 3.2100000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 323 3.2200000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 324 3.2300000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 325 3.2400000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 326 3.2500000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 327 3.2600000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 328 3.2700000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 329 3.2800000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 330 3.2900000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 331 3.3000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 332 3.3100000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 333 3.3200000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 334 3.3300000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 335 3.3400000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 336 3.3500000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 337 3.3600000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 338 3.3700000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 339 3.3800000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 340 3.3900000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 341 3.4000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 342 3.4100000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 343 3.4200000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 344 3.4300000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 345 3.4400000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 346 3.4500000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 347 3.4600000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 348 3.4700000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 349 3.4800000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 350 3.4900000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 351 3.5000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 352 3.5100000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 353 3.5200000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 354 3.5300000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 355 3.5400000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 356 3.5500000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 357 3.5600000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 358 3.5700000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 359 3.5800000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 360 3.5900000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 361 3.6000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 362 3.6100000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 363 3.6200000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 364 3.6300000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 365 3.6400000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 366 3.6500000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 367 3.6600000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 368 3.6700000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 369 3.6800000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 370 3.6900000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 371 3.7000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 372 3.7100000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 373 3.7200000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 374 3.7300000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 375 3.7400000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 376 3.7500000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 377 3.7600000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 378 3.7700000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 379 3.7800000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 380 3.7900000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 381 3.8000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 382 3.8100000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 383 3.8200000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 384 3.8300000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 385 3.8400000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 386 3.8500000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 387 3.8600000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 388 3.8700000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 389 3.8800000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 390 3.8900000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 391 3.9000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 392 3.9100000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 393 3.9200000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 394 3.9300000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 395 3.9400000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 396 3.9500000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 397 3.9600000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 398 3.9700000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 399 3.9800000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 400 3.9900000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 401 4.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 402 4.0100000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 403 4.0200000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 404 4.0300000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 405 4.0400000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 406 4.0500000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 407 4.0600000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 408 4.0700000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 409 4.0800000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 410 4.0900000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 411 4.1000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 412 4.1100000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 413 4.1200000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 414 4.1300000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 415 4.1400000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 416 4.1500000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 417 4.1600000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 418 4.1700000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 419 4.1800000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 420 4.1900000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 421 4.2000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 422 4.2100000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 423 4.2200000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 424 4.2300000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 425 4.2400000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 426 4.2500000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 427 4.2600000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 428 4.2700000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 429 4.2800000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 430 4.2900000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 431 4.3000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 432 4.3100000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 433 4.3200000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 434 4.3300000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 435 4.3400000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 436 4.3500000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 437 4.3600000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 438 4.3700000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 439 4.3800000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 440 4.3900000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 441 4.4000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 442 4.4100000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 443 4.4200000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 444 4.4300000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 445 4.4400000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 446 4.4500000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 447 4.4600000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 448 4.4700000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 449 4.4800000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 450 4.4900000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 451 4.5000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 452 4.5100000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 453 4.5200000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 454 4.5300000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 455 4.5400000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 456 4.5500000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 457 4.5600000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 458 4.5700000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 459 4.5800000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 460 4.5900000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 461 4.6000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 462 4.6100000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 463 4.6200000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 464 4.6300000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 465 4.6400000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 466 4.6500000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 467 4.6600000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 468 4.6700000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 469 4.6800000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 470 4.6900000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 471 4.7000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 472 4.7100000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 473 4.7200000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 474 4.7300000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 475 4.7400000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 476 4.7500000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 477 4.7600000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 478 4.7700000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 479 4.7800000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 480 4.7900000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 481 4.8000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 482 4.8100000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 483 4.8200000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 484 4.8300000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 485 4.8400000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 486 4.8500000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 487 4.8600000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 488 4.8700000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 489 4.8800000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 490 4.8900000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 491 4.9000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 492 4.9100000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 493 4.9200000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 494 4.9300000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 495 4.9400000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 496 4.9500000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 497 4.9600000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 498 4.9700000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 499 4.9800000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 500 4.9900000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 501 5.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 502 5.0100000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 503 5.0200000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 504 5.0300000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 505 5.0400000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 506 5.0500000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 507 5.0600000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 508 5.0700000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 509 5.0800000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 510 5.0900000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 511 5.1000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 512 5.1100000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 513 5.1200000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 514 5.1300000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 515 5.1400000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 516 5.1500000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 517 5.1600000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 518 5.1700000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 519 5.1800000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 520 5.1900000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 521 5.2000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 522 5.2100000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 523 5.2200000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 524 5.2300000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 525 5.2400000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 526 5.2500000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 527 5.2600000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 528 5.2700000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 529 5.2800000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 530 5.2900000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 531 5.3000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 532 5.3100000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 533 5.3200000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 534 5.3300000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 535 5.3400000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 536 5.3500000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 537 5.3600000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 538 5.3700000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 539 5.3800000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 540 5.3900000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 541 5.4000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 542 5.4100000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 543 5.4200000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 544 5.4300000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 545 5.4400000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 546 5.4500000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 547 5.4600000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 548 5.4700000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 549 5.4800000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 550 5.4900000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 551 5.5000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 552 5.5100000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 553 5.5200000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 554 5.5300000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 555 5.5400000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 556 5.5500000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 557 5.5600000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 558 5.5700000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 559 5.5800000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 560 5.5900000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 561 5.6000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 562 5.6100000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 563 5.6200000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 564 5.6300000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 565 5.6400000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 566 5.6500000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 567 5.6600000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 568 5.6700000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 569 5.6800000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 570 5.6900000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 571 5.7000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 572 5.7100000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 573 5.7200000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 574 5.7300000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 575 5.7400000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 576 5.7500000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 577 5.7600000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 578 5.7700000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 579 5.7800000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 580 5.7900000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 581 5.8000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 582 5.8100000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 583 5.8200000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 584 5.8300000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 585 5.8400000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 586 5.8500000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 587 5.8600000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 588 5.8700000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 589 5.8800000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 590 5.8900000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 591 5.9000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 592 5.9100000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 593 5.9200000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 594 5.9300000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 595 5.9400000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 596 5.9500000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 597 5.9600000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 598 5.9700000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 599 5.9800000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 600 5.9900000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 + 1 0.0000000000000E+00 3.6896399869400E+00 2.0734558728260E+02 3.7842876710651E+03 + 2 1.0000000000000E-02 3.6982061427260E+00 1.7560360231687E+02 3.2077574037752E+03 + 3 2.0000000000000E-02 3.7238617680792E+00 1.4891775362129E+02 2.7266693269526E+03 + 4 3.0000000000000E-02 3.7664785775707E+00 1.2628773521166E+02 2.3209875445909E+03 + 5 4.0000000000000E-02 3.8258436798696E+00 1.0705142947145E+02 1.9773622881785E+03 + 6 5.0000000000000E-02 3.9016609334043E+00 9.0708724407377E+01 1.6857965716416E+03 + 7 6.0000000000000E-02 3.9935528345242E+00 7.6844158343837E+01 1.4381405764075E+03 + 8 7.0000000000000E-02 4.1010629190316E+00 6.5104409664835E+01 1.2276069121460E+03 + 9 8.0000000000000E-02 4.2236586579538E+00 5.5186649212319E+01 1.0484998987401E+03 + 10 9.0000000000000E-02 4.3607348244856E+00 4.6830534932698E+01 8.9602393840026E+02 + 11 1.0000000000000E-01 4.5116173053449E+00 3.9811960824798E+01 7.6613398603831E+02 + 12 1.1000000000000E-01 4.6755673263549E+00 3.3937901405015E+01 6.5541404052845E+02 + 13 1.2000000000000E-01 4.8517860589122E+00 2.9042058748292E+01 5.6097665068200E+02 + 14 1.3000000000000E-01 5.0394195711612E+00 2.4981149398557E+01 4.8037913135234E+02 + 15 1.4000000000000E-01 5.2375640851873E+00 2.1631722729215E+01 4.1155344178283E+02 + 16 1.5000000000000E-01 5.4452714993915E+00 1.8887429058108E+01 3.5274738221793E+02 + 17 1.6000000000000E-01 5.6615551334360E+00 1.6656671500632E+01 3.0247522550372E+02 + 18 1.7000000000000E-01 5.8853956517685E+00 1.4860586309773E+01 2.5947623700386E+02 + 19 1.8000000000000E-01 6.1157471207493E+00 1.3431304723268E+01 2.2267979908835E+02 + 20 1.9000000000000E-01 6.3515431538354E+00 1.2310456126018E+01 1.9117606946906E+02 + 21 2.0000000000000E-01 6.5917030991127E+00 1.1447878091896E+01 1.6419127843827E+02 + 22 2.1000000000000E-01 6.8351382237164E+00 1.0800503817935E+01 1.4106691637824E+02 + 23 2.2000000000000E-01 7.0807578503307E+00 1.0331401736079E+01 1.2124218513377E+02 + 24 2.3000000000000E-01 7.3274754020056E+00 1.0008945773361E+01 1.0423918906875E+02 + 25 2.4000000000000E-01 7.5742143129541E+00 9.8060979016261E+00 8.9650427149019E+01 + 26 2.5000000000000E-01 7.8199137647789E+00 9.6997873336834E+00 7.7128218927280E+01 + 27 2.6000000000000E-01 8.0635342097074E+00 9.6703730384546E+00 6.6375757122697E+01 + 28 2.7000000000000E-01 8.3040626448537E+00 9.7011782127778E+00 5.7139529493285E+01 + 29 2.8000000000000E-01 8.5405176042583E+00 9.7780870073643E+00 4.9202894489346E+01 + 30 2.9000000000000E-01 8.7719538384381E+00 9.8891951999211E+00 4.2380630075732E+01 + 31 3.0000000000000E-01 8.9974666543882E+00 1.0024507675013E+01 3.6514304255074E+01 + 32 3.1000000000000E-01 9.2161958923676E+00 1.0175676536469E+01 3.1468340130064E+01 + 33 3.2000000000000E-01 9.4273295193464E+00 1.0335774465353E+01 2.7126668626723E+01 + 34 3.3000000000000E-01 9.6301068226394E+00 1.0499098561165E+01 2.3389878935518E+01 + 35 3.4000000000000E-01 9.8238211909785E+00 1.0661000384199E+01 2.0172790901072E+01 + 36 3.5000000000000E-01 1.0007822474029E+01 1.0817738285028E+01 1.7402385502006E+01 + 37 3.6000000000000E-01 1.0181518915107E+01 1.0966348421452E+01 1.5016039619582E+01 + 38 3.7000000000000E-01 1.0344378655542E+01 1.1104531213316E+01 1.2960019809938E+01 + 39 3.8000000000000E-01 1.0495930812778E+01 1.1230550471937E+01 1.1188196980754E+01 + 40 3.9000000000000E-01 1.0635766137766E+01 1.1343143126309E+01 9.6609498540132E+00 + 41 4.0000000000000E-01 1.0763537260582E+01 1.1441438316758E+01 8.3442299595502E+00 + 42 4.1000000000000E-01 1.0878958536355E+01 1.1524885477268E+01 7.2087647705962E+00 + 43 4.2000000000000E-01 1.0981805506528E+01 1.1593191647027E+01 6.2293786675472E+00 + 44 4.3000000000000E-01 1.1071913993234E+01 1.1646268452102E+01 5.3844139711645E+00 + 45 4.4000000000000E-01 1.1149178846964E+01 1.1684188942707E+01 4.6552365757771E+00 + 46 4.5000000000000E-01 1.1213552369945E+01 1.1707153888039E+01 4.0258128870781E+00 + 47 4.6000000000000E-01 1.1265042439495E+01 1.1715466440660E+01 3.4823468504602E+00 + 48 4.7000000000000E-01 1.1303710357237E+01 1.1709513511564E+01 3.0129677843290E+00 + 49 4.8000000000000E-01 1.1329668451310E+01 1.1689751914105E+01 2.6074614297692E+00 + 50 4.9000000000000E-01 1.1343077459716E+01 1.1656697412303E+01 2.2570380378722E+00 + 51 5.0000000000000E-01 1.1344143723572E+01 1.1610915200728E+01 1.9541324220767E+00 + 52 5.1000000000000E-01 1.1333116219421E+01 1.1553010901145E+01 1.6922317287495E+00 + 53 5.2000000000000E-01 1.1310283459794E+01 1.1483621703086E+01 1.4657272819136E+00 + 54 5.3000000000000E-01 1.1275970291001E+01 1.1403407667048E+01 1.2697873097651E+00 + 55 5.4000000000000E-01 1.1230534616640E+01 1.1313043406150E+01 1.1002477268217E+00 + 56 5.5000000000000E-01 1.1174364074553E+01 1.1213210398019E+01 9.5351846980283E-01 + 57 5.6000000000000E-01 1.1107872693980E+01 1.1104590120166E+01 8.2650318761619E-01 + 58 5.7000000000000E-01 1.1031497558486E+01 1.0987858110983E+01 7.1653036964645E-01 + 59 5.8000000000000E-01 1.0945695498828E+01 1.0863678973797E+01 6.2129425832513E-01 + 60 5.9000000000000E-01 1.0850939838404E+01 1.0732702279904E+01 5.3880412744416E-01 + 61 6.0000000000000E-01 1.0747717212241E+01 1.0595559290101E+01 4.6734071475511E-01 + 62 6.1000000000000E-01 1.0636524478664E+01 1.0452860397962E+01 4.0541877643402E-01 + 63 6.2000000000000E-01 1.0517865740937E+01 1.0305193195551E+01 3.5175488408457E-01 + 64 6.3000000000000E-01 1.0392249494194E+01 1.0153121067719E+01 3.0523971505258E-01 + 65 6.4000000000000E-01 1.0260185910997E+01 9.9971822304894E+00 2.6491419708733E-01 + 66 6.5000000000000E-01 1.0122184276894E+01 9.8378891397379E+00 2.2994896179611E-01 + 67 6.6000000000000E-01 9.9787505853305E+00 9.6757282069073E+00 1.9962664053864E-01 + 68 6.7000000000000E-01 9.8303852993363E+00 9.5111597681052E+00 1.7332660366190E-01 + 69 6.8000000000000E-01 9.6775812855059E+00 9.3446182613749E+00 1.5051180118421E-01 + 70 6.9000000000000E-01 9.5208219239589E+00 9.1765125740961E+00 1.3071741177895E-01 + 71 7.0000000000000E-01 9.3605793962212E+00 9.0072265285095E+00 1.1354104850700E-01 + 72 7.1000000000000E-01 9.1973131513223E+00 8.8371194783827E+00 9.8634305290821E-02 + 73 7.2000000000000E-01 9.0314685488674E+00 8.6665269940080E+00 8.5695458536528E-02 + 74 7.3000000000000E-01 8.8634756764288E+00 8.4957616161964E+00 7.4463164352875E-02 + 75 7.4000000000000E-01 8.6937483373119E+00 8.3251136628313E+00 6.4711014141175E-02 + 76 7.5000000000000E-01 8.5226832035954E+00 8.1548520739841E+00 5.6242830478300E-02 + 77 7.6000000000000E-01 8.3506591283288E+00 7.9852252836579E+00 4.8888601650207E-02 + 78 7.7000000000000E-01 8.1780366098831E+00 7.8164621079850E+00 4.2500967308810E-02 + 79 7.8000000000000E-01 8.0051574007110E+00 7.6487726412189E+00 3.6952179852719E-02 + 80 7.9000000000000E-01 7.8323442521561E+00 7.4823491521670E+00 3.2131476557900E-02 + 81 8.0000000000000E-01 7.6599007864748E+00 7.3173669748507E+00 2.7942806450368E-02 + 82 8.1000000000000E-01 7.4881114868761E+00 7.1539853881708E+00 2.4302863626531E-02 + 83 8.2000000000000E-01 7.3172417961524E+00 6.9923484802282E+00 2.1139385365995E-02 + 84 8.3000000000000E-01 7.1475383143475E+00 6.8325859937089E+00 1.8389679097389E-02 + 85 8.4000000000000E-01 6.9792290858929E+00 6.6748141494159E+00 1.5999347200790E-02 + 86 8.5000000000000E-01 6.8125239667164E+00 6.5191364456135E+00 1.3921182871773E-02 + 87 8.6000000000000E-01 6.6476150619924E+00 6.3656444313640E+00 1.2114213927497E-02 + 88 8.7000000000000E-01 6.4846772254423E+00 6.2144184524866E+00 1.0542874586537E-02 + 89 8.8000000000000E-01 6.3238686113999E+00 6.0655283691548E+00 9.1762879718051E-03 + 90 8.9000000000000E-01 6.1653312712250E+00 5.9190342444901E+00 7.9876444300341E-03 + 91 9.0000000000000E-01 6.0091917860592E+00 5.7749870038006E+00 6.9536627840379E-03 + 92 9.1000000000000E-01 5.8555619283737E+00 5.6334290643607E+00 6.0541233797252E-03 + 93 9.2000000000000E-01 5.7045393452424E+00 5.4943949358459E+00 5.2714632969210E-03 + 94 9.3000000000000E-01 5.5562082567817E+00 5.3579117917123E+00 4.5904253945551E-03 + 95 9.4000000000000E-01 5.4106401637167E+00 5.2240000119660E+00 3.9977539848858E-03 + 96 9.5000000000000E-01 5.2678945585653E+00 5.0926736978879E+00 3.4819309025914E-03 + 97 9.6000000000000E-01 5.1280196354594E+00 4.9639411593874E+00 3.0329465738182E-03 + 98 9.7000000000000E-01 4.9910529941458E+00 4.8378053757353E+00 2.6421014156848E-03 + 99 9.8000000000000E-01 4.8570223342234E+00 4.7142644304950E+00 2.3018335237703E-03 + 100 9.9000000000000E-01 4.7259461361694E+00 4.5933119215193E+00 2.0055691475401E-03 + 101 1.0000000000000E+00 4.5978343261872E+00 4.4749373469135E+00 1.7475929225683E-03 + 102 1.0100000000000E+00 4.4726889223617E+00 4.3591264678949E+00 1.5229352341348E-03 + 103 1.0200000000000E+00 4.3505046600366E+00 4.2458616494878E+00 1.3272744378285E-03 + 104 1.0300000000000E+00 4.2312695947333E+00 4.1351221800035E+00 1.1568519666307E-03 + 105 1.0400000000000E+00 4.1149656812979E+00 4.0268845702500E+00 1.0083986167791E-03 + 106 1.0500000000000E+00 4.0015693283063E+00 3.9211228334100E+00 8.7907053238554E-04 + 107 1.0600000000000E+00 3.8910519270690E+00 3.8178087465142E+00 7.6639360595202E-04 + 108 1.0700000000000E+00 3.7833803548529E+00 3.7169120944169E+00 6.6821518241705E-04 + 109 1.0800000000000E+00 3.6785174521854E+00 3.6184008971637E+00 5.8266210239754E-04 + 110 1.0900000000000E+00 3.5764224743275E+00 3.5222416216162E+00 5.0810424822620E-04 + 111 1.1000000000000E+00 3.4770515171832E+00 3.4283993781722E+00 4.4312286735034E-04 + 112 1.1100000000000E+00 3.3803579180789E+00 3.3368381033957E+00 3.8648304390248E-04 + 113 1.1200000000000E+00 3.2862926319768E+00 3.2475207293390E+00 3.3710977241081E-04 + 114 1.1300000000000E+00 3.1948045837917E+00 3.1604093403130E+00 2.9406716006666E-04 + 115 1.1400000000000E+00 3.1058409975713E+00 3.0754653178299E+00 2.5654034634923E-04 + 116 1.1500000000000E+00 3.0193477033575E+00 2.9926494744135E+00 2.2381978334118E-04 + 117 1.1600000000000E+00 2.9352694225957E+00 2.9119221769415E+00 1.9528756693116E-04 + 118 1.1700000000000E+00 2.8535500329826E+00 2.8332434601556E+00 1.7040555013184E-04 + 119 1.1800000000000E+00 2.7741328136574E+00 2.7565731309436E+00 1.4870500500591E-04 + 120 1.1900000000000E+00 2.6969606716401E+00 2.6818708639709E+00 1.2977763053904E-04 + 121 1.2000000000000E+00 2.6219763504096E+00 2.6090962892091E+00 1.1326773039693E-04 + 122 1.2100000000000E+00 2.5491226214915E+00 2.5382090718818E+00 9.8865407655441E-05 + 123 1.2200000000000E+00 2.4783424599017E+00 2.4691689853211E+00 8.6300643711970E-05 + 124 1.2300000000000E+00 2.4095792042559E+00 2.4019359772030E+00 7.5338145940165E-05 + 125 1.2400000000000E+00 2.3427767023238E+00 2.3364702296022E+00 6.5772863868641E-05 + 126 1.2500000000000E+00 2.2778794427633E+00 2.2727322132861E+00 5.7426086740012E-05 + 127 1.2600000000000E+00 2.2148326737326E+00 2.2106827366424E+00 5.0142046730553E-05 + 128 1.2700000000000E+00 2.1535825090341E+00 2.1502829896113E+00 4.3784962037544E-05 + 129 1.2800000000000E+00 2.0940760224082E+00 2.0914945829745E+00 3.8236462615082E-05 + 130 1.2900000000000E+00 2.0362613305419E+00 2.0342795833319E+00 3.3393348828548E-05 + 131 1.3000000000000E+00 1.9800876650718E+00 1.9786005440755E+00 2.9165639795323E-05 + 132 1.3100000000000E+00 1.9255054340350E+00 1.9244205326534E+00 2.5474873808533E-05 + 133 1.3200000000000E+00 1.8724662746410E+00 1.8717031543995E+00 2.2252628144140E-05 + 134 1.3300000000000E+00 1.8209230972116E+00 1.8204125731853E+00 1.9439229820775E-05 + 135 1.3400000000000E+00 1.7708301199873E+00 1.7705135291356E+00 1.6982632576107E-05 + 136 1.3500000000000E+00 1.7221428952971E+00 1.7219713536365E+00 1.4837438537764E-05 + 137 1.3600000000000E+00 1.6748183364916E+00 1.6747519818451E+00 1.2964045874283E-05 + 138 1.3700000000000E+00 1.6288148288502E+00 1.6288219629021E+00 1.1327906136876E-05 + 139 1.3800000000000E+00 1.5840924136611E+00 1.5841484680318E+00 9.8988771203266E-06 + 140 1.3900000000000E+00 1.5406127980383E+00 1.5406992967027E+00 8.6506589063305E-06 + 141 1.4000000000000E+00 1.4983392907905E+00 1.4984428810121E+00 7.5603023568916E-06 + 142 1.4100000000000E+00 1.4572367606033E+00 1.4573482884452E+00 6.6077807138296E-06 + 143 1.4200000000000E+00 1.4172715796167E+00 1.4173852231511E+00 5.7756161700337E-06 + 144 1.4300000000000E+00 1.3784115655796E+00 1.3785240258617E+00 5.0485543325119E-06 + 145 1.4400000000000E+00 1.3406259199903E+00 1.3407356725870E+00 4.4132804099693E-06 + 146 1.4500000000000E+00 1.3038851640771E+00 1.3039917721902E+00 3.8581717583243E-06 + 147 1.4600000000000E+00 1.2681610610726E+00 1.2682645629532E+00 3.3730821085253E-06 + 148 1.4700000000000E+00 1.2334264117206E+00 1.2335269082308E+00 2.9491534051466E-06 + 149 1.4800000000000E+00 1.1996547155821E+00 1.1997522912850E+00 2.5786517095434E-06 + 150 1.4900000000000E+00 1.1668200637846E+00 1.1669148093835E+00 2.2548240788063E-06 + 151 1.5000000000000E+00 1.1348971639478E+00 1.1349891672419E+00 1.9717737292338E-06 + 152 1.5100000000000E+00 1.1038613238913E+00 1.1039506698823E+00 1.7243511399673E-06 + 153 1.5200000000000E+00 1.0736884440709E+00 1.0737752149753E+00 1.5080590543687E-06 + 154 1.5300000000000E+00 1.0443550093755E+00 1.0444392847284E+00 1.3189695989653E-06 + 155 1.5400000000000E+00 1.0158380806339E+00 1.0159199373778E+00 1.1536519689018E-06 + 156 1.5500000000000E+00 9.8811528576640E-01 9.8819479833737E-01 1.0091093280622E-06 + 157 1.5600000000000E+00 9.6116481064181E-01 9.6124205105317E-01 8.8272374560954E-07 + 158 1.5700000000000E+00 9.3496538968603E-01 9.3504042760909E-01 7.7220814189894E-07 + 159 1.5800000000000E+00 9.0949629628253E-01 9.0956919912495E-01 6.7556434844796E-07 + 160 1.5900000000000E+00 8.8473733300354E-01 8.8480816598513E-01 5.9104650140426E-07 + 161 1.6000000000000E+00 8.6066882170677E-01 8.6073764793283E-01 5.1712908804597E-07 + 162 1.6100000000000E+00 8.3727159352955E-01 8.3733847406184E-01 4.5247905274941E-07 + 163 1.6200000000000E+00 8.1452697880992E-01 8.1459197273528E-01 3.9593144513092E-07 + 164 1.6300000000000E+00 7.9241679696123E-01 7.9247996145795E-01 3.4646815901312E-07 + 165 1.6400000000000E+00 7.7092334632471E-01 7.7098473672669E-01 3.0319936864642E-07 + 166 1.6500000000000E+00 7.5002939402230E-01 7.5008906388107E-01 2.6534731889711E-07 + 167 1.6600000000000E+00 7.2971816582965E-01 7.2977616697432E-01 2.3223216995081E-07 + 168 1.6700000000000E+00 7.0997333608783E-01 7.1002971868301E-01 2.0325963530307E-07 + 169 1.6800000000000E+00 6.9077901766994E-01 6.9083383027172E-01 1.7791018513361E-07 + 170 1.6900000000000E+00 6.7211975201777E-01 6.7217304162780E-01 1.5572961622112E-07 + 171 1.7000000000000E+00 6.5398049926156E-01 6.5403231137926E-01 1.3632081489612E-07 + 172 1.7100000000000E+00 6.3634662843502E-01 6.3639700710808E-01 1.1933656163041E-07 + 173 1.7200000000000E+00 6.1920390779616E-01 6.1925289566923E-01 1.0447324513712E-07 + 174 1.7300000000000E+00 6.0253849526333E-01 6.0258613362512E-01 9.1465370668798E-08 + 175 1.7400000000000E+00 5.8633692897491E-01 5.8638325780364E-01 8.0080761867532E-08 + 176 1.7500000000000E+00 5.7058611797988E-01 5.7063117598714E-01 7.0116368315938E-08 + 177 1.7600000000000E+00 5.5527333306565E-01 5.5531715773880E-01 6.1394602100840E-08 + 178 1.7700000000000E+00 5.4038619772869E-01 5.4042882537179E-01 5.3760136439650E-08 + 179 1.7800000000000E+00 5.2591267929263E-01 5.2595414506594E-01 4.7077107925581E-08 + 180 1.7900000000000E+00 5.1184108017780E-01 5.1188141813592E-01 4.1226671352385E-08 + 181 1.8000000000000E+00 4.9816002932548E-01 4.9819927245419E-01 3.6104862553873E-08 + 182 1.8100000000000E+00 4.8485847377961E-01 4.8489665403142E-01 3.1620730358007E-08 + 183 1.8200000000000E+00 4.7192567042794E-01 4.7196281875642E-01 2.7694703665431E-08 + 184 1.8300000000000E+00 4.5935117790435E-01 4.5938732429729E-01 2.4257163976591E-08 + 185 1.8400000000000E+00 4.4712484865332E-01 4.4716002216469E-01 2.1247197446637E-08 + 186 1.8500000000000E+00 4.3523682115734E-01 4.3527104993820E-01 1.8611503827165E-08 + 187 1.8600000000000E+00 4.2367751232745E-01 4.2371082365579E-01 1.6303442517518E-08 + 188 1.8700000000000E+00 4.1243761005694E-01 4.1247003036645E-01 1.4282198448666E-08 + 189 1.8800000000000E+00 4.0150806593775E-01 4.0153962084562E-01 1.2512052705952E-08 + 190 1.8900000000000E+00 3.9088008813889E-01 3.9091080247266E-01 1.0961744702371E-08 + 191 1.9000000000000E+00 3.8054513444599E-01 3.8057503226946E-01 9.6039143854688E-09 + 192 1.9100000000000E+00 3.7049490546069E-01 3.7052401009893E-01 8.4146144022894E-09 + 193 1.9200000000000E+00 3.6072133795858E-01 3.6074967202212E-01 7.3728834262960E-09 + 194 1.9300000000000E+00 3.5121659840406E-01 3.5124418381217E-01 6.4603729631002E-09 + 195 1.9400000000000E+00 3.4197307662032E-01 3.4199993462359E-01 5.6610209107023E-09 + 196 1.9500000000000E+00 3.3298337961262E-01 3.3300953081467E-01 4.9607660027514E-09 + 197 1.9600000000000E+00 3.2424032554274E-01 3.2426578992124E-01 4.3472980016799E-09 + 198 1.9700000000000E+00 3.1573693785251E-01 3.1576173477948E-01 3.8098391535573E-09 + 199 1.9800000000000E+00 3.0746643953418E-01 3.0749058779557E-01 3.3389529887668E-09 + 200 1.9900000000000E+00 2.9942224754525E-01 2.9944576535986E-01 2.9263770266796E-09 + 201 2.0000000000000E+00 2.9159796736528E-01 2.9162087240305E-01 2.5648763989347E-09 + 202 2.0100000000000E+00 2.8398738769246E-01 2.8400969709211E-01 2.2481157652280E-09 + 203 2.0200000000000E+00 2.7658447527707E-01 2.7660620566317E-01 1.9705472302657E-09 + 204 2.0300000000000E+00 2.6938336988959E-01 2.6940453738900E-01 1.7273122576597E-09 + 205 2.0400000000000E+00 2.6237837942058E-01 2.6239899967843E-01 1.5141558315382E-09 + 206 2.0500000000000E+00 2.5556397511003E-01 2.5558406330501E-01 1.3273513280242E-09 + 207 2.0600000000000E+00 2.4893478690319E-01 2.4895435776247E-01 1.1636347603360E-09 + 208 2.0700000000000E+00 2.4248559893055E-01 2.4250466674411E-01 1.0201472254376E-09 + 209 2.0800000000000E+00 2.3621134510914E-01 2.3622992374364E-01 8.9438452573895E-10 + 210 2.0900000000000E+00 2.3010710486260E-01 2.3012520777479E-01 7.8415306995149E-10 + 211 2.1000000000000E+00 2.2416809895731E-01 2.2418573920699E-01 6.8753126939131E-10 + 212 2.1100000000000E+00 2.1838968545209E-01 2.1840687571458E-01 6.0283574008668E-10 + 213 2.1200000000000E+00 2.1276735575867E-01 2.1278410833698E-01 5.2859171520027E-10 + 214 2.1300000000000E+00 2.0729673081059E-01 2.0731305764705E-01 4.6350713972571E-10 + 215 2.1400000000000E+00 2.0197355733777E-01 2.0198947002536E-01 4.0644998918791E-10 + 216 2.1500000000000E+00 1.9679370424429E-01 1.9680921403759E-01 3.5642840987059E-10 + 217 2.1600000000000E+00 1.9175315908702E-01 1.9176827691273E-01 3.1257332765496E-10 + 218 2.1700000000000E+00 1.8684802465232E-01 1.8686276111949E-01 2.7412322002348E-10 + 219 2.1800000000000E+00 1.8207451562868E-01 1.8208888103862E-01 2.4041078011108E-10 + 220 2.1900000000000E+00 1.7742895537283E-01 1.7744295972859E-01 2.1085123873077E-10 + 221 2.2000000000000E+00 1.7290777276674E-01 1.7292142578240E-01 1.8493213529841E-10 + 222 2.2100000000000E+00 1.6850749916358E-01 1.6852081027315E-01 1.6220435978791E-10 + 223 2.2200000000000E+00 1.6422476541998E-01 1.6423774378604E-01 1.4227430648903E-10 + 224 2.2300000000000E+00 1.6005629901260E-01 1.6006895353466E-01 1.2479700195937E-10 + 225 2.2400000000000E+00 1.5599892123671E-01 1.5601126055928E-01 1.0947008483851E-10 + 226 2.2500000000000E+00 1.5204954448465E-01 1.5206157700506E-01 9.6028532463633E-11 + 227 2.2600000000000E+00 1.4820516960202E-01 1.4821690347796E-01 8.4240041435134E-11 + 228 2.2700000000000E+00 1.4446288331957E-01 1.4447432647645E-01 7.3900981111584E-11 + 229 2.2800000000000E+00 1.4081985575881E-01 1.4083101589677E-01 6.4832847998306E-11 + 230 2.2900000000000E+00 1.3727333800918E-01 1.3728422260997E-01 5.6879159531052E-11 + 231 2.3000000000000E+00 1.3382065977502E-01 1.3383127610865E-01 4.9902732604372E-11 + 232 2.3100000000000E+00 1.3045922709043E-01 1.3046958222153E-01 4.3783299409131E-11 + 233 2.3200000000000E+00 1.2718652009997E-01 1.2719662089403E-01 3.8415417743048E-11 + 234 2.3300000000000E+00 1.2400009090366E-01 1.2400994403300E-01 3.3706640264847E-11 + 235 2.3400000000000E+00 1.2089756146429E-01 1.2090717341391E-01 2.9575910251392E-11 + 236 2.3500000000000E+00 1.1787662157544E-01 1.1788599864861E-01 2.5952155831499E-11 + 237 2.3600000000000E+00 1.1493502688845E-01 1.1494417521217E-01 2.2773057728849E-11 + 238 2.3700000000000E+00 1.1207059699672E-01 1.1207952252699E-01 1.9983969548732E-11 + 239 2.3800000000000E+00 1.0928121357577E-01 1.0928992210270E-01 1.7536971629468E-11 + 240 2.3900000000000E+00 1.0656481857741E-01 1.0657331573014E-01 1.5390041497932E-11 + 241 2.4000000000000E+00 1.0391941247657E-01 1.0392770372807E-01 1.3506326907037E-11 + 242 2.4100000000000E+00 1.0134305256926E-01 1.0135114324094E-01 1.1853508725518E-11 + 243 2.4200000000000E+00 9.8833851320177E-02 9.8841746586429E-02 1.0403242424699E-11 + 244 2.4300000000000E+00 9.6389974758703E-02 9.6397679651172E-02 9.1306684062047E-12 + 245 2.4400000000000E+00 9.4009640921663E-02 9.4017160333498E-02 8.0139828595414E-12 + 246 2.4500000000000E+00 9.1691118341731E-02 9.1698457031649E-02 7.0340616039348E-12 + 247 2.4600000000000E+00 8.9432724580056E-02 8.9439887176288E-02 6.1741301488855E-12 + 248 2.4700000000000E+00 8.7232824801869E-02 8.7239815805988E-02 5.4194745460628E-12 + 249 2.4800000000000E+00 8.5089830393850E-02 8.5096654184471E-02 4.7571879563172E-12 + 250 2.4900000000000E+00 8.3002197622015E-02 8.3008858458385E-02 4.1759482745953E-12 + 251 2.5000000000000E+00 8.0968426328983E-02 8.0974928354456E-02 3.6658232550063E-12 + 252 2.5100000000000E+00 7.8987058669473E-02 7.8993405914883E-02 3.2180996892013E-12 + 253 2.5200000000000E+00 7.7056677882923E-02 7.7062874269846E-02 2.8251335005875E-12 + 254 2.5300000000000E+00 7.5175907102141E-02 7.5181956446059E-02 2.4802183572849E-12 + 255 2.5400000000000E+00 7.3343408196968E-02 7.3349314210335E-02 2.1774705151712E-12 + 256 2.5500000000000E+00 7.1557880651908E-02 7.1563646947122E-02 1.9117908407228E-12 + 257 2.5600000000000E+00 6.9818060476744E-02 6.9823690569025E-02 1.6802522789731E-12 + 258 2.5700000000000E+00 6.8122719149159E-02 6.8128216459344E-02 1.4596549886063E-12 + 259 2.5800000000000E+00 6.6470662588492E-02 6.6476030445738E-02 1.2914580298239E-12 + 260 2.5900000000000E+00 6.4860730159627E-02 6.4865971804038E-02 1.2231568107490E-12 + 261 2.6000000000000E+00 6.3291793706159E-02 6.3296912291325E-02 7.9107812718427E-13 + 262 2.6100000000000E+00 6.1762756612026E-02 6.1767755207494E-02 8.4344212177756E-14 + 263 2.6200000000000E+00 6.0272552890745E-02 6.0277434484407E-02 -9.8065863557064E-14 + 264 2.6300000000000E+00 5.8820146301419E-02 5.8824913801831E-02 1.4243675900084E-14 + 265 2.6400000000000E+00 5.7404529490728E-02 5.7409185729359E-02 1.1890751238030E-14 + 266 2.6500000000000E+00 5.6024723160171E-02 5.6029270893583E-02 -2.7587464789967E-15 + 267 2.6600000000000E+00 5.4679775257791E-02 5.4684217169754E-02 0.0000000000000E+00 + 268 2.6700000000000E+00 5.3368760193666E-02 5.3373098897209E-02 0.0000000000000E+00 + 269 2.6800000000000E+00 5.2090778078478E-02 5.2095016117881E-02 0.0000000000000E+00 + 270 2.6900000000000E+00 5.0844953984452E-02 5.0849093837170E-02 0.0000000000000E+00 + 271 2.7000000000000E+00 4.9630437228020E-02 4.9634481306562E-02 0.0000000000000E+00 + 272 2.7100000000000E+00 4.8446400673584E-02 4.8450351327325E-02 0.0000000000000E+00 + 273 2.7200000000000E+00 4.7292040057711E-02 4.7295899574654E-02 0.0000000000000E+00 + 274 2.7300000000000E+00 4.6166573333202E-02 4.6170343941691E-02 0.0000000000000E+00 + 275 2.7400000000000E+00 4.5069240032417E-02 4.5072923902793E-02 0.0000000000000E+00 + 276 2.7500000000000E+00 4.3999300649292E-02 4.4002899895503E-02 0.0000000000000E+00 + 277 2.7600000000000E+00 4.2956036039504E-02 4.2959552720671E-02 0.0000000000000E+00 + 278 2.7700000000000E+00 4.1938746838236E-02 4.1942182960162E-02 0.0000000000000E+00 + 279 2.7800000000000E+00 4.0946752895017E-02 4.0950110411667E-02 0.0000000000000E+00 + 280 2.7900000000000E+00 3.9979392725152E-02 3.9982673540074E-02 0.0000000000000E+00 + 281 2.8000000000000E+00 3.9036022977215E-02 3.9039228944931E-02 0.0000000000000E+00 + 282 2.8100000000000E+00 3.8116017916167E-02 3.8119150843514E-02 0.0000000000000E+00 + 283 2.8200000000000E+00 3.7218768921601E-02 3.7221830569044E-02 0.0000000000000E+00 + 284 2.8300000000000E+00 3.6343684000691E-02 3.6346676083586E-02 0.0000000000000E+00 + 285 2.8400000000000E+00 3.5490187315399E-02 3.5493111505225E-02 0.0000000000000E+00 + 286 2.8500000000000E+00 3.4657718723500E-02 3.4660576649055E-02 0.0000000000000E+00 + 287 2.8600000000000E+00 3.3845733333053E-02 3.3848526581618E-02 0.0000000000000E+00 + 288 2.8700000000000E+00 3.3053701069878E-02 3.3056431188338E-02 0.0000000000000E+00 + 289 2.8800000000000E+00 3.2281106257682E-02 3.2283774753625E-02 0.0000000000000E+00 + 290 2.8900000000000E+00 3.1527447210441E-02 3.1530055553220E-02 0.0000000000000E+00 + 291 2.9000000000000E+00 3.0792235836680E-02 3.0794785458447E-02 0.0000000000000E+00 + 292 2.9100000000000E+00 3.0074997255312E-02 3.0077489552017E-02 0.0000000000000E+00 + 293 2.9200000000000E+00 2.9375269422652E-02 2.9377705755019E-02 0.0000000000000E+00 + 294 2.9300000000000E+00 2.8692602770327E-02 2.8694984464802E-02 0.0000000000000E+00 + 295 2.9400000000000E+00 2.8026559853721E-02 2.8028888203387E-02 0.0000000000000E+00 + 296 2.9500000000000E+00 2.7376715010649E-02 2.7378991276124E-02 0.0000000000000E+00 + 297 2.9600000000000E+00 2.6742654029975E-02 2.6744879440274E-02 0.0000000000000E+00 + 298 2.9700000000000E+00 2.6123973829849E-02 2.6126149583228E-02 0.0000000000000E+00 + 299 2.9800000000000E+00 2.5520282145306E-02 2.5522409410086E-02 0.0000000000000E+00 + 300 2.9900000000000E+00 2.4931197224929E-02 2.4933277140285E-02 0.0000000000000E+00 + 301 3.0000000000000E+00 2.4356347536321E-02 2.4358381213057E-02 0.0000000000000E+00 + 302 3.0100000000000E+00 2.3795371480109E-02 2.3797360001411E-02 0.0000000000000E+00 + 303 3.0200000000000E+00 2.3247917112248E-02 2.3249861534414E-02 0.0000000000000E+00 + 304 3.0300000000000E+00 2.2713641874361E-02 2.2715543227508E-02 0.0000000000000E+00 + 305 3.0400000000000E+00 2.2192212331879E-02 2.2194071620636E-02 0.0000000000000E+00 + 306 3.0500000000000E+00 2.1683303919769E-02 2.1685122123944E-02 0.0000000000000E+00 + 307 3.0600000000000E+00 2.1186600695588E-02 2.1188378770823E-02 0.0000000000000E+00 + 308 3.0700000000000E+00 2.0701795099694E-02 2.0703533978096E-02 0.0000000000000E+00 + 309 3.0800000000000E+00 2.0228587722352E-02 2.0230288313109E-02 0.0000000000000E+00 + 310 3.0900000000000E+00 1.9766687077578E-02 1.9768350267560E-02 0.0000000000000E+00 + 311 3.1000000000000E+00 1.9315809383478E-02 1.9317436037815E-02 0.0000000000000E+00 + 312 3.1100000000000E+00 1.8875678348930E-02 1.8877269311581E-02 0.0000000000000E+00 + 313 3.1200000000000E+00 1.8446024966388E-02 1.8447581060691E-02 0.0000000000000E+00 + 314 3.1300000000000E+00 1.8026587310652E-02 1.8028109339858E-02 0.0000000000000E+00 + 315 3.1400000000000E+00 1.7617110343412E-02 1.7618599091204E-02 0.0000000000000E+00 + 316 3.1500000000000E+00 1.7217345723400E-02 1.7218801954402E-02 0.0000000000000E+00 + 317 3.1600000000000E+00 1.6827051621994E-02 1.6828476082261E-02 0.0000000000000E+00 + 318 3.1700000000000E+00 1.6445992544091E-02 1.6447385961588E-02 0.0000000000000E+00 + 319 3.1800000000000E+00 1.6073939154124E-02 1.6075302239191E-02 0.0000000000000E+00 + 320 3.1900000000000E+00 1.5710668107039E-02 1.5712001552845E-02 0.0000000000000E+00 + 321 3.2000000000000E+00 1.5355961884113E-02 1.5357266367095E-02 0.0000000000000E+00 + 322 3.2100000000000E+00 1.5009608633452E-02 1.5010884813744E-02 0.0000000000000E+00 + 323 3.2200000000000E+00 1.4671402015048E-02 1.4672650536898E-02 0.0000000000000E+00 + 324 3.2300000000000E+00 1.4341141050236E-02 1.4342362542411E-02 0.0000000000000E+00 + 325 3.2400000000000E+00 1.4018629975457E-02 1.4019825051635E-02 0.0000000000000E+00 + 326 3.2500000000000E+00 1.3703678100158E-02 1.3704847359318E-02 0.0000000000000E+00 + 327 3.2600000000000E+00 1.3396099668757E-02 1.3397243695545E-02 0.0000000000000E+00 + 328 3.2700000000000E+00 1.3095713726498E-02 1.3096833091596E-02 0.0000000000000E+00 + 329 3.2800000000000E+00 1.2802343989136E-02 1.2803439249612E-02 0.0000000000000E+00 + 330 3.2900000000000E+00 1.2515818716298E-02 1.2516890415952E-02 0.0000000000000E+00 + 331 3.3000000000000E+00 1.2235970588439E-02 1.2237019258136E-02 0.0000000000000E+00 + 332 3.3100000000000E+00 1.1962636587269E-02 1.1963662745268E-02 0.0000000000000E+00 + 333 3.3200000000000E+00 1.1695657879570E-02 1.1696662031837E-02 0.0000000000000E+00 + 334 3.3300000000000E+00 1.1434879704279E-02 1.1435862344798E-02 0.0000000000000E+00 + 335 3.3400000000000E+00 1.1180151262767E-02 1.1181112873840E-02 0.0000000000000E+00 + 336 3.3500000000000E+00 1.0931325612195E-02 1.0932266664736E-02 0.0000000000000E+00 + 337 3.3600000000000E+00 1.0688259561889E-02 1.0689180515706E-02 0.0000000000000E+00 + 338 3.3700000000000E+00 1.0450813572608E-02 1.0451714876681E-02 0.0000000000000E+00 + 339 3.3800000000000E+00 1.0218851658656E-02 1.0219733751408E-02 0.0000000000000E+00 + 340 3.3900000000000E+00 9.9922412927317E-03 9.9931046022888E-03 0.0000000000000E+00 + 341 3.4000000000000E+00 9.7708533134460E-03 9.7716982578964E-03 0.0000000000000E+00 + 342 3.4100000000000E+00 9.5545618354277E-03 9.5553888230683E-03 0.0000000000000E+00 + 343 3.4200000000000E+00 9.3432441619472E-03 9.3440535915268E-03 0.0000000000000E+00 + 344 3.4300000000000E+00 9.1367806999711E-03 9.1375729609264E-03 0.0000000000000E+00 + 345 3.4400000000000E+00 8.9350548775988E-03 8.9358303502843E-03 0.0000000000000E+00 + 346 3.4500000000000E+00 8.7379530637866E-03 8.7387121196985E-03 0.0000000000000E+00 + 347 3.4600000000000E+00 8.5453644903214E-03 8.5461074923154E-03 0.0000000000000E+00 + 348 3.4700000000000E+00 8.3571811759472E-03 8.3579084784512E-03 0.0000000000000E+00 + 349 3.4800000000000E+00 8.1732978526175E-03 8.1740098018380E-03 0.0000000000000E+00 + 350 3.4900000000000E+00 7.9936118937737E-03 7.9943088278975E-03 0.0000000000000E+00 + 351 3.5000000000000E+00 7.8180232446320E-03 7.8187054940223E-03 0.0000000000000E+00 + 352 3.5100000000000E+00 7.6464343543790E-03 7.6471022417666E-03 0.0000000000000E+00 + 353 3.5200000000000E+00 7.4787501102618E-03 7.4794039509310E-03 0.0000000000000E+00 + 354 3.5300000000000E+00 7.3148777734804E-03 7.3155178754506E-03 0.0000000000000E+00 + 355 3.5400000000000E+00 7.1547269168636E-03 7.1553535810659E-03 0.0000000000000E+00 + 356 3.5500000000000E+00 6.9982093642498E-03 6.9988228846992E-03 0.0000000000000E+00 + 357 3.5600000000000E+00 6.8452391315453E-03 6.8458397955083E-03 0.0000000000000E+00 + 358 3.5700000000000E+00 6.6957323693959E-03 6.6963204575537E-03 0.0000000000000E+00 + 359 3.5800000000000E+00 6.5496073074365E-03 6.5501830940448E-03 0.0000000000000E+00 + 360 3.5900000000000E+00 6.4067842000677E-03 6.4073479531113E-03 0.0000000000000E+00 + 361 3.6000000000000E+00 6.2671852737172E-03 6.2677372550612E-03 0.0000000000000E+00 + 362 3.6100000000000E+00 6.1307346755458E-03 6.1312751410830E-03 0.0000000000000E+00 + 363 3.6200000000000E+00 5.9973584235501E-03 5.9978876233449E-03 0.0000000000000E+00 + 364 3.6300000000000E+00 5.8669843580347E-03 5.8675025364625E-03 0.0000000000000E+00 + 365 3.6400000000000E+00 5.7395420943961E-03 5.7400494902798E-03 0.0000000000000E+00 + 366 3.6500000000000E+00 5.6149629772048E-03 5.6154598239479E-03 0.0000000000000E+00 + 367 3.6600000000000E+00 5.4931800355211E-03 5.4936665612370E-03 0.0000000000000E+00 + 368 3.6700000000000E+00 5.3741279394395E-03 5.3746043670779E-03 0.0000000000000E+00 + 369 3.6800000000000E+00 5.2577429577971E-03 5.2582095052670E-03 0.0000000000000E+00 + 370 3.6900000000000E+00 5.1439629170392E-03 5.1444197973290E-03 0.0000000000000E+00 + 371 3.7000000000000E+00 5.0327271611893E-03 5.0331745824834E-03 0.0000000000000E+00 + 372 3.7100000000000E+00 4.9239765129052E-03 4.9244146786985E-03 0.0000000000000E+00 + 373 3.7200000000000E+00 4.8176532355844E-03 4.8180823447931E-03 0.0000000000000E+00 + 374 3.7300000000000E+00 4.7137009964891E-03 4.7141212435593E-03 0.0000000000000E+00 + 375 3.7400000000000E+00 4.6120648308681E-03 4.6124764058813E-03 0.0000000000000E+00 + 376 3.7500000000000E+00 4.5126911070354E-03 4.5130941958116E-03 0.0000000000000E+00 + 377 3.7600000000000E+00 4.4155274923965E-03 4.4159222765945E-03 0.0000000000000E+00 + 378 3.7700000000000E+00 4.3205229203734E-03 4.3209095775892E-03 0.0000000000000E+00 + 379 3.7800000000000E+00 4.2276275582274E-03 4.2280062620890E-03 0.0000000000000E+00 + 380 3.7900000000000E+00 4.1367927757312E-03 4.1371636959925E-03 0.0000000000000E+00 + 381 3.8000000000000E+00 4.0479711146860E-03 4.0483344173172E-03 0.0000000000000E+00 + 382 3.8100000000000E+00 3.9611162592469E-03 3.9614721065232E-03 0.0000000000000E+00 + 383 3.8200000000000E+00 3.8761830070390E-03 3.8765315576268E-03 0.0000000000000E+00 + 384 3.8300000000000E+00 3.7931272410450E-03 3.7934686500867E-03 0.0000000000000E+00 + 385 3.8400000000000E+00 3.7119059022332E-03 3.7122403214288E-03 0.0000000000000E+00 + 386 3.8500000000000E+00 3.6324769629210E-03 3.6328045406085E-03 0.0000000000000E+00 + 387 3.8600000000000E+00 3.5547994008325E-03 3.5551202820664E-03 0.0000000000000E+00 + 388 3.8700000000000E+00 3.4788331738537E-03 3.4791475004808E-03 0.0000000000000E+00 + 389 3.8800000000000E+00 3.4045391954465E-03 3.4048471061805E-03 0.0000000000000E+00 + 390 3.8900000000000E+00 3.3318793107150E-03 3.3321809412093E-03 0.0000000000000E+00 + 391 3.9000000000000E+00 3.2608162731038E-03 3.2611117560221E-03 0.0000000000000E+00 + 392 3.9100000000000E+00 3.1913137217039E-03 3.1916031867893E-03 0.0000000000000E+00 + 393 3.9200000000000E+00 3.1233361591641E-03 3.1236197333064E-03 0.0000000000000E+00 + 394 3.9300000000000E+00 3.0568489301709E-03 3.0571267374729E-03 0.0000000000000E+00 + 395 3.9400000000000E+00 2.9918182005034E-03 2.9920903623443E-03 0.0000000000000E+00 + 396 3.9500000000000E+00 2.9282109366279E-03 2.9284775717266E-03 0.0000000000000E+00 + 397 3.9600000000000E+00 2.8659948858307E-03 2.8662561103065E-03 0.0000000000000E+00 + 398 3.9700000000000E+00 2.8051385568690E-03 2.8053944843013E-03 0.0000000000000E+00 + 399 3.9800000000000E+00 2.7456112011222E-03 2.7458619426088E-03 0.0000000000000E+00 + 400 3.9900000000000E+00 2.6873827942414E-03 2.6876284584552E-03 0.0000000000000E+00 + 401 4.0000000000000E+00 2.6304240182673E-03 2.6306647115118E-03 0.0000000000000E+00 + 402 4.0100000000000E+00 2.5747062442196E-03 2.5749420704828E-03 0.0000000000000E+00 + 403 4.0200000000000E+00 2.5202015151334E-03 2.5204325761407E-03 0.0000000000000E+00 + 404 4.0300000000000E+00 2.4668825295357E-03 2.4671089248013E-03 0.0000000000000E+00 + 405 4.0400000000000E+00 2.4147226253519E-03 2.4149444522294E-03 0.0000000000000E+00 + 406 4.0500000000000E+00 2.3636957642221E-03 2.3639131179533E-03 0.0000000000000E+00 + 407 4.0600000000000E+00 2.3137765162291E-03 2.3139894899920E-03 0.0000000000000E+00 + 408 4.0700000000000E+00 2.2649400450131E-03 2.2651487299684E-03 0.0000000000000E+00 + 409 4.0800000000000E+00 2.2171620932725E-03 2.2173665786098E-03 0.0000000000000E+00 + 410 4.0900000000000E+00 2.1704189686381E-03 2.1706193416199E-03 0.0000000000000E+00 + 411 4.1000000000000E+00 2.1246875299045E-03 2.1248838759102E-03 0.0000000000000E+00 + 412 4.1100000000000E+00 2.0799451736222E-03 2.0801375761901E-03 0.0000000000000E+00 + 413 4.1200000000000E+00 2.0361698210236E-03 2.0363583618927E-03 0.0000000000000E+00 + 414 4.1300000000000E+00 1.9933399052897E-03 1.9935246644401E-03 0.0000000000000E+00 + 415 4.1400000000000E+00 1.9514343591391E-03 1.9516154148317E-03 0.0000000000000E+00 + 416 4.1500000000000E+00 1.9104326027313E-03 1.9106100315458E-03 0.0000000000000E+00 + 417 4.1600000000000E+00 1.8703145318828E-03 1.8704884087561E-03 0.0000000000000E+00 + 418 4.1700000000000E+00 1.8310605065757E-03 1.8312309048383E-03 0.0000000000000E+00 + 419 4.1800000000000E+00 1.7926513397641E-03 1.7928183311761E-03 0.0000000000000E+00 + 420 4.1900000000000E+00 1.7550682864604E-03 1.7552319412468E-03 0.0000000000000E+00 + 421 4.2000000000000E+00 1.7182930330975E-03 1.7184534199821E-03 0.0000000000000E+00 + 422 4.2100000000000E+00 1.6823076871640E-03 1.6824648734031E-03 0.0000000000000E+00 + 423 4.2200000000000E+00 1.6470947670943E-03 1.6472488185095E-03 0.0000000000000E+00 + 424 4.2300000000000E+00 1.6126371924192E-03 1.6127881734290E-03 0.0000000000000E+00 + 425 4.2400000000000E+00 1.5789182741620E-03 1.5790662478131E-03 0.0000000000000E+00 + 426 4.2500000000000E+00 1.5459217054738E-03 1.5460667334718E-03 0.0000000000000E+00 + 427 4.2600000000000E+00 1.5136315525098E-03 1.5137736952486E-03 0.0000000000000E+00 + 428 4.2700000000000E+00 1.4820322455270E-03 1.4821715621179E-03 0.0000000000000E+00 + 429 4.2800000000000E+00 1.4511085702096E-03 1.4512451185100E-03 0.0000000000000E+00 + 430 4.2900000000000E+00 1.4208456592105E-03 1.4209794958512E-03 0.0000000000000E+00 + 431 4.3000000000000E+00 1.3912289839010E-03 1.3913601643134E-03 0.0000000000000E+00 + 432 4.3100000000000E+00 1.3622443463311E-03 1.3623729247738E-03 0.0000000000000E+00 + 433 4.3200000000000E+00 1.3338778713849E-03 1.3340039009695E-03 0.0000000000000E+00 + 434 4.3300000000000E+00 1.3061159991341E-03 1.3062395318503E-03 0.0000000000000E+00 + 435 4.3400000000000E+00 1.2789454773816E-03 1.2790665641219E-03 0.0000000000000E+00 + 436 4.3500000000000E+00 1.2523533543863E-03 1.2524720449703E-03 0.0000000000000E+00 + 437 4.3600000000000E+00 1.2263269717739E-03 1.2264433149714E-03 0.0000000000000E+00 + 438 4.3700000000000E+00 1.2008539576173E-03 1.2009680011719E-03 0.0000000000000E+00 + 439 4.3800000000000E+00 1.1759222196910E-03 1.1760340103420E-03 0.0000000000000E+00 + 440 4.3900000000000E+00 1.1515199388925E-03 1.1516295223973E-03 0.0000000000000E+00 + 441 4.4000000000000E+00 1.1276355628224E-03 1.1277429839777E-03 0.0000000000000E+00 + 442 4.4100000000000E+00 1.1042577995261E-03 1.1043631021890E-03 0.0000000000000E+00 + 443 4.4200000000000E+00 1.0813756113877E-03 1.0814788384960E-03 0.0000000000000E+00 + 444 4.4300000000000E+00 1.0589782091718E-03 1.0590794027642E-03 0.0000000000000E+00 + 445 4.4400000000000E+00 1.0370550462162E-03 1.0371542474518E-03 0.0000000000000E+00 + 446 4.4500000000000E+00 1.0155958127612E-03 1.0156930619387E-03 0.0000000000000E+00 + 447 4.4600000000000E+00 9.9459043042098E-04 9.9468576699713E-04 0.0000000000000E+00 + 448 4.4700000000000E+00 9.7402904678975E-04 9.7412250939795E-04 0.0000000000000E+00 + 449 4.4800000000000E+00 9.5390203017700E-04 9.5399365664490E-04 0.0000000000000E+00 + 450 4.4900000000000E+00 9.3419996447400E-04 9.3428979184103E-04 0.0000000000000E+00 + 451 4.5000000000000E+00 9.1491364414348E-04 9.1500170867788E-04 0.0000000000000E+00 + 452 4.5100000000000E+00 8.9603406932998E-04 8.9612040654550E-04 0.0000000000000E+00 + 453 4.5200000000000E+00 8.7755244109230E-04 8.7763708576445E-04 0.0000000000000E+00 + 454 4.5300000000000E+00 8.5946015674738E-04 8.5954314292936E-04 0.0000000000000E+00 + 455 4.5400000000000E+00 8.4174880532890E-04 8.4183016636719E-04 0.0000000000000E+00 + 456 4.5500000000000E+00 8.2441016315684E-04 8.2448993170637E-04 0.0000000000000E+00 + 457 4.5600000000000E+00 8.0743618951056E-04 8.0751439754963E-04 0.0000000000000E+00 + 458 4.5700000000000E+00 7.9081902240945E-04 7.9089570125422E-04 0.0000000000000E+00 + 459 4.5800000000000E+00 7.7455097449392E-04 7.7462615481268E-04 0.0000000000000E+00 + 460 4.5900000000000E+00 7.5862452900420E-04 7.5869824083123E-04 0.0000000000000E+00 + 461 4.6000000000000E+00 7.4303233585858E-04 7.4310460860771E-04 0.0000000000000E+00 + 462 4.6100000000000E+00 7.2776720782312E-04 7.2783807030106E-04 0.0000000000000E+00 + 463 4.6200000000000E+00 7.1282211677346E-04 7.1289159719277E-04 0.0000000000000E+00 + 464 4.6300000000000E+00 6.9819019004871E-04 6.9825831604049E-04 0.0000000000000E+00 + 465 4.6400000000000E+00 6.8386470688859E-04 6.8393150551488E-04 0.0000000000000E+00 + 466 4.6500000000000E+00 6.6983909495803E-04 6.6990459272397E-04 0.0000000000000E+00 + 467 4.6600000000000E+00 6.5610692695521E-04 6.5617114982090E-04 0.0000000000000E+00 + 468 4.6700000000000E+00 6.4266191729776E-04 6.4272489068984E-04 0.0000000000000E+00 + 469 4.6800000000000E+00 6.2949791889028E-04 6.2955966771333E-04 0.0000000000000E+00 + 470 4.6900000000000E+00 6.1660891996805E-04 6.1666946861563E-04 0.0000000000000E+00 + 471 4.7000000000000E+00 6.0398904101417E-04 6.0404841337971E-04 0.0000000000000E+00 + 472 4.7100000000000E+00 5.9163253175223E-04 5.9169075123962E-04 0.0000000000000E+00 + 473 4.7200000000000E+00 5.7953376820850E-04 5.7959085774246E-04 0.0000000000000E+00 + 474 4.7300000000000E+00 5.6768724984325E-04 5.6774323187950E-04 0.0000000000000E+00 + 475 4.7400000000000E+00 5.5608759675215E-04 5.5614249328734E-04 0.0000000000000E+00 + 476 4.7500000000000E+00 5.4472954693115E-04 5.4478337951251E-04 0.0000000000000E+00 + 477 4.7600000000000E+00 5.3360795360646E-04 5.3366074334136E-04 0.0000000000000E+00 + 478 4.7700000000000E+00 5.2271778262949E-04 5.2276955019468E-04 0.0000000000000E+00 + 479 4.7800000000000E+00 5.1205410992976E-04 5.1210487558047E-04 0.0000000000000E+00 + 480 4.7900000000000E+00 5.0161211902956E-04 5.0166190260838E-04 0.0000000000000E+00 + 481 4.8000000000000E+00 4.9138709861770E-04 4.9143591956326E-04 0.0000000000000E+00 + 482 4.8100000000000E+00 4.8137444017771E-04 4.8142231753318E-04 0.0000000000000E+00 + 483 4.8200000000000E+00 4.7156963567344E-04 4.7161658809485E-04 0.0000000000000E+00 + 484 4.8300000000000E+00 4.6196827528892E-04 4.6201432105325E-04 0.0000000000000E+00 + 485 4.8400000000000E+00 4.5256604521926E-04 4.5261120223246E-04 0.0000000000000E+00 + 486 4.8500000000000E+00 4.4335872551488E-04 4.4340301131960E-04 0.0000000000000E+00 + 487 4.8600000000000E+00 4.3434218797570E-04 4.3438561975890E-04 0.0000000000000E+00 + 488 4.8700000000000E+00 4.2551239409303E-04 4.2555498869345E-04 0.0000000000000E+00 + 489 4.8800000000000E+00 4.1686539304112E-04 4.1690716695656E-04 0.0000000000000E+00 + 490 4.8900000000000E+00 4.0839731971467E-04 4.0843828910907E-04 0.0000000000000E+00 + 491 4.9000000000000E+00 4.0010439281098E-04 4.0014457352146E-04 0.0000000000000E+00 + 492 4.9100000000000E+00 3.9198291295835E-04 3.9202232050197E-04 0.0000000000000E+00 + 493 4.9200000000000E+00 3.8402926088665E-04 3.8406791046712E-04 0.0000000000000E+00 + 494 4.9300000000000E+00 3.7623989563992E-04 3.7627780215411E-04 0.0000000000000E+00 + 495 4.9400000000000E+00 3.6861135283170E-04 3.6864853087603E-04 0.0000000000000E+00 + 496 4.9500000000000E+00 3.6114024293953E-04 3.6117670681622E-04 0.0000000000000E+00 + 497 4.9600000000000E+00 3.5382324963853E-04 3.5385901336170E-04 0.0000000000000E+00 + 498 4.9700000000000E+00 3.4665712817482E-04 3.4669220547650E-04 0.0000000000000E+00 + 499 4.9800000000000E+00 3.3963870377516E-04 3.3967310811112E-04 0.0000000000000E+00 + 500 4.9900000000000E+00 3.3276487009300E-04 3.3279861464849E-04 0.0000000000000E+00 + 501 5.0000000000000E+00 3.2603258769172E-04 3.2606568538706E-04 0.0000000000000E+00 + 502 5.0100000000000E+00 3.1943888256121E-04 3.1947134605731E-04 0.0000000000000E+00 + 503 5.0200000000000E+00 3.1298084466868E-04 3.1301268637235E-04 0.0000000000000E+00 + 504 5.0300000000000E+00 3.0665562654377E-04 3.0668685861303E-04 0.0000000000000E+00 + 505 5.0400000000000E+00 3.0046044189483E-04 3.0049107624402E-04 0.0000000000000E+00 + 506 5.0500000000000E+00 2.9439256425697E-04 2.9442261256176E-04 0.0000000000000E+00 + 507 5.0600000000000E+00 2.8844932567202E-04 2.8847879937437E-04 0.0000000000000E+00 + 508 5.0700000000000E+00 2.8262811539754E-04 2.8265702571051E-04 0.0000000000000E+00 + 509 5.0800000000000E+00 2.7692637864528E-04 2.7695473655773E-04 0.0000000000000E+00 + 510 5.0900000000000E+00 2.7134161534946E-04 2.7136943163066E-04 0.0000000000000E+00 + 511 5.1000000000000E+00 2.6587137896200E-04 2.6589866416617E-04 0.0000000000000E+00 + 512 5.1100000000000E+00 2.6051327527515E-04 2.6054003974586E-04 0.0000000000000E+00 + 513 5.1200000000000E+00 2.5526496127188E-04 2.5529121514638E-04 0.0000000000000E+00 + 514 5.1300000000000E+00 2.5012414400145E-04 2.5014989721491E-04 0.0000000000000E+00 + 515 5.1400000000000E+00 2.4508857948035E-04 2.4511384176999E-04 0.0000000000000E+00 + 516 5.1500000000000E+00 2.4015607161909E-04 2.4018085252824E-04 0.0000000000000E+00 + 517 5.1600000000000E+00 2.3532447117256E-04 2.3534878005466E-04 0.0000000000000E+00 + 518 5.1700000000000E+00 2.3059167471393E-04 2.3061552073637E-04 0.0000000000000E+00 + 519 5.1800000000000E+00 2.2595562363247E-04 2.2597901578042E-04 0.0000000000000E+00 + 520 5.1900000000000E+00 2.2141430315369E-04 2.2143725023382E-04 0.0000000000000E+00 + 521 5.2000000000000E+00 2.1696574138103E-04 2.1698825202516E-04 0.0000000000000E+00 + 522 5.2100000000000E+00 2.1260800835994E-04 2.1263009102859E-04 0.0000000000000E+00 + 523 5.2200000000000E+00 2.0833921516293E-04 2.0836087814883E-04 0.0000000000000E+00 + 524 5.2300000000000E+00 2.0415751299445E-04 2.0417876442597E-04 0.0000000000000E+00 + 525 5.2400000000000E+00 2.0006109231668E-04 2.0008194016113E-04 0.0000000000000E+00 + 526 5.2500000000000E+00 1.9604818199503E-04 1.9606863406199E-04 0.0000000000000E+00 + 527 5.2600000000000E+00 1.9211704846193E-04 1.9213711240644E-04 0.0000000000000E+00 + 528 5.2700000000000E+00 1.8826599490002E-04 1.8828567822572E-04 0.0000000000000E+00 + 529 5.2800000000000E+00 1.8449336044409E-04 1.8451267050628E-04 0.0000000000000E+00 + 530 5.2900000000000E+00 1.8079751939972E-04 1.8081646340839E-04 0.0000000000000E+00 + 531 5.3000000000000E+00 1.7717688047992E-04 1.7719546550270E-04 0.0000000000000E+00 + 532 5.3100000000000E+00 1.7362988605974E-04 1.7364811902476E-04 0.0000000000000E+00 + 533 5.3200000000000E+00 1.7015501144588E-04 1.7017289914463E-04 0.0000000000000E+00 + 534 5.3300000000000E+00 1.6675076416353E-04 1.6676831325360E-04 0.0000000000000E+00 + 535 5.3400000000000E+00 1.6341568325947E-04 1.6343290026727E-04 0.0000000000000E+00 + 536 5.3500000000000E+00 1.6014833861983E-04 1.6016522994323E-04 0.0000000000000E+00 + 537 5.3600000000000E+00 1.5694733030324E-04 1.5696390221420E-04 0.0000000000000E+00 + 538 5.3700000000000E+00 1.5381128788947E-04 1.5382754653655E-04 0.0000000000000E+00 + 539 5.3800000000000E+00 1.5073886984186E-04 1.5075482125272E-04 0.0000000000000E+00 + 540 5.3900000000000E+00 1.4772876288386E-04 1.4774441296769E-04 0.0000000000000E+00 + 541 5.4000000000000E+00 1.4477968138994E-04 1.4479503593987E-04 0.0000000000000E+00 + 542 5.4100000000000E+00 1.4189036678980E-04 1.4190543148522E-04 0.0000000000000E+00 + 543 5.4200000000000E+00 1.3905958698535E-04 1.3907436739419E-04 0.0000000000000E+00 + 544 5.4300000000000E+00 1.3628613578102E-04 1.3630063736203E-04 0.0000000000000E+00 + 545 5.4400000000000E+00 1.3356883232701E-04 1.3358306043191E-04 0.0000000000000E+00 + 546 5.4500000000000E+00 1.3090652057392E-04 1.3092048044958E-04 0.0000000000000E+00 + 547 5.4600000000000E+00 1.2829806873990E-04 1.2831176553044E-04 0.0000000000000E+00 + 548 5.4700000000000E+00 1.2574236879020E-04 1.2575580753904E-04 0.0000000000000E+00 + 549 5.4800000000000E+00 1.2323833592701E-04 1.2325152157892E-04 0.0000000000000E+00 + 550 5.4900000000000E+00 1.2078490809116E-04 1.2079784549418E-04 0.0000000000000E+00 + 551 5.5000000000000E+00 1.1838104547508E-04 1.1839373938252E-04 0.0000000000000E+00 + 552 5.5100000000000E+00 1.1602573004598E-04 1.1603818511829E-04 0.0000000000000E+00 + 553 5.5200000000000E+00 1.1371796507953E-04 1.1373018588614E-04 0.0000000000000E+00 + 554 5.5300000000000E+00 1.1145677470409E-04 1.1146876572527E-04 0.0000000000000E+00 + 555 5.5400000000000E+00 1.0924120345499E-04 1.0925296908359E-04 0.0000000000000E+00 + 556 5.5500000000000E+00 1.0707031583806E-04 1.0708186038129E-04 0.0000000000000E+00 + 557 5.5600000000000E+00 1.0494319590307E-04 1.0495452358419E-04 0.0000000000000E+00 + 558 5.5700000000000E+00 1.0285894682700E-04 1.0287006178701E-04 0.0000000000000E+00 + 559 5.5800000000000E+00 1.0081669050546E-04 1.0082759680472E-04 0.0000000000000E+00 + 560 5.5900000000000E+00 9.8815567153569E-05 9.8826268773419E-05 0.0000000000000E+00 + 561 5.6000000000000E+00 9.6854734915878E-05 9.6865235760211E-05 0.0000000000000E+00 + 562 5.6100000000000E+00 9.4933369484259E-05 9.4943673381061E-05 0.0000000000000E+00 + 563 5.6200000000000E+00 9.3050663724236E-05 9.3060774427099E-05 0.0000000000000E+00 + 564 5.6300000000000E+00 9.1205827309754E-05 9.1215748499348E-05 0.0000000000000E+00 + 565 5.6400000000000E+00 8.9398086365869E-05 8.9407821651400E-05 0.0000000000000E+00 + 566 5.6500000000000E+00 8.7626683118840E-05 8.7636236039463E-05 0.0000000000000E+00 + 567 5.6600000000000E+00 8.5890875554062E-05 8.5900249580275E-05 0.0000000000000E+00 + 568 5.6700000000000E+00 8.4189937081963E-05 8.4199135616966E-05 0.0000000000000E+00 + 569 5.6800000000000E+00 8.2523156210226E-05 8.2532182591260E-05 0.0000000000000E+00 + 570 5.6900000000000E+00 8.0889836223645E-05 8.0898693723292E-05 0.0000000000000E+00 + 571 5.7000000000000E+00 7.9289294871135E-05 7.9297986698608E-05 0.0000000000000E+00 + 572 5.7100000000000E+00 7.7720864059201E-05 7.7729393361591E-05 0.0000000000000E+00 + 573 5.7200000000000E+00 7.6183889552003E-05 7.6192259415511E-05 0.0000000000000E+00 + 574 5.7300000000000E+00 7.4677730678132E-05 7.4685944129273E-05 0.0000000000000E+00 + 575 5.7400000000000E+00 7.3201760043939E-05 7.3209820050721E-05 0.0000000000000E+00 + 576 5.7500000000000E+00 7.1755363252480E-05 7.1763272725562E-05 0.0000000000000E+00 + 577 5.7600000000000E+00 7.0337938628884E-05 7.0345700422705E-05 0.0000000000000E+00 + 578 5.7700000000000E+00 6.8948896951956E-05 6.8956513865846E-05 0.0000000000000E+00 + 579 5.7800000000000E+00 6.7587661191050E-05 6.7595135970319E-05 0.0000000000000E+00 + 580 5.7900000000000E+00 6.6253666248797E-05 6.6261001585796E-05 0.0000000000000E+00 + 581 5.8000000000000E+00 6.4946358709537E-05 6.4953557244704E-05 0.0000000000000E+00 + 582 5.8100000000000E+00 6.3665196593228E-05 6.3672260916110E-05 0.0000000000000E+00 + 583 5.8200000000000E+00 6.2409649114271E-05 6.2416581764527E-05 0.0000000000000E+00 + 584 5.8300000000000E+00 6.1179196445767E-05 6.1185999914144E-05 0.0000000000000E+00 + 585 5.8400000000000E+00 5.9973329489173E-05 5.9980006218476E-05 0.0000000000000E+00 + 586 5.8500000000000E+00 5.8791549648343E-05 5.8798102034371E-05 0.0000000000000E+00 + 587 5.8600000000000E+00 5.7633368608675E-05 5.7639799001146E-05 0.0000000000000E+00 + 588 5.8700000000000E+00 5.6498308121110E-05 5.6504618824567E-05 0.0000000000000E+00 + 589 5.8800000000000E+00 5.5385899790799E-05 5.5392093065495E-05 0.0000000000000E+00 + 590 5.8900000000000E+00 5.4295684869981E-05 5.4301762932748E-05 0.0000000000000E+00 + 591 5.9000000000000E+00 5.3227214055497E-05 5.3233179080599E-05 0.0000000000000E+00 + 592 5.9100000000000E+00 5.2180047290963E-05 5.2185901410929E-05 0.0000000000000E+00 + 593 5.9200000000000E+00 5.1153753572648E-05 5.1159498879086E-05 0.0000000000000E+00 + 594 5.9300000000000E+00 5.0147910759731E-05 5.0153549304136E-05 0.0000000000000E+00 + 595 5.9400000000000E+00 4.9162105388716E-05 4.9167639183249E-05 0.0000000000000E+00 + 596 5.9500000000000E+00 4.8195932491870E-05 4.8201363510130E-05 0.0000000000000E+00 + 597 5.9600000000000E+00 4.7248995419209E-05 4.7254325596985E-05 0.0000000000000E+00 + 598 5.9700000000000E+00 4.6320905664491E-05 4.6326136900505E-05 0.0000000000000E+00 + 599 5.9800000000000E+00 4.5411282695168E-05 4.5416416851794E-05 0.0000000000000E+00 + 600 5.9900000000000E+00 4.4519753785573E-05 4.4524792689548E-05 0.0000000000000E+00 + +# +#ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) +#scalar-relativistic version 4.0.1 06/04/2019 +# +#While it is not required under the terms of the GNU GPL, it is +#suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) +#in any publication utilizing these pseudopotentials. +# +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + O 8.00 1 2 4 psp8 +# +# n l f + 1 0 2.00 + 2 0 2.00 + 2 1 4.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 2 +# +# l, rc, ep, ncon, nbas, qcut + 0 1.35000 0.00000 4 8 8.40000 + 1 1.45000 0.00000 4 8 9.30000 + 2 1.25000 0.10000 4 8 9.30000 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.20000 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 1.00000 + 1 2 1.00000 + 2 1 1.00000 +# +# MODEL CORE CHARGE +# icmod, fcfact, rcfact + 3 4.00000 1.50000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -12.00 12.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.0000 0.0100 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + +# *********************************************************************************************** # +# Copyright (c) 2022 Material Physics & Mechanics Group, Georgia Tech # +# Distributed under GNU General Public License 3 (GPL) (https://www.gnu.org/licenses/) # +# Mostafa Faghih Shojaei, John E. Pask, Andrew J. Medford, and Phanish Suryanarayana. # +# "Soft and transferable pseudopotentials from multi-objective optimization." # +# Computer Physics Communications 283 (2023): 108594. (https://doi.org/10.1016/j.cpc.2022.108594) # +# Acknowledgment: U.S. Department of Energy (DOE), Office of Science (SC): DE-SC0019410 # +# *********************************************************************************************** # +# Ecut (1e-3 Ha/atom accuracy): 34 Ha # +# Ecut (1e-4 Ha/atom accuracy): 38 Ha # +# Mesh size (1e-3 Ha/atom accuracy, 12th order FD): 0.26 Bohr # +# Mesh size (1e-4 Ha/atom accuracy, 12th order FD): 0.25 Bohr # +# These are estimates. Actual spacing should always be determined by refining the mesh # +# (or equivalently increasing Ecut) until desired error is achieved. # +# *********************************************************************************************** # + + diff --git a/tests/outputs/H2O_socket_incomplete.sparc/SPARC.inpt b/tests/outputs/H2O_socket_incomplete.sparc/SPARC.inpt new file mode 100644 index 00000000..64e77bae --- /dev/null +++ b/tests/outputs/H2O_socket_incomplete.sparc/SPARC.inpt @@ -0,0 +1,20 @@ +# Input File Generated By SPARC ASE Calculator + +LATVEC: +22.67671351004314 0.00000000000000 0.00000000000000 +0.00000000000000 25.56133886715844 0.00000000000000 +0.00000000000000 0.00000000000000 23.80357420641483 +LATVEC_SCALE: 1.00000000000000 1.00000000000000 1.00000000000000 +BC: P P P +EXCHANGE_CORRELATION: GGA_PBE +FD_GRID: 43 49 45 +KPOINT_GRID: 1 1 1 +PRECOND_KERKER_THRESH: 0.00000000000000 +ELEC_TEMP_TYPE: Fermi-Dirac +ELEC_TEMP: 300.00000000000000 +MIXING_PARAMETER: 1.00000000000000 +TOL_SCF: 0.00100000000000 +RELAX_FLAG: 1 +CALC_STRESS: 1 +PRINT_ATOMS: 1 +PRINT_FORCES: 1 diff --git a/tests/outputs/H2O_socket_incomplete.sparc/SPARC.ion b/tests/outputs/H2O_socket_incomplete.sparc/SPARC.ion new file mode 100644 index 00000000..4aca9ee7 --- /dev/null +++ b/tests/outputs/H2O_socket_incomplete.sparc/SPARC.ion @@ -0,0 +1,19 @@ +# Ion File Generated by SPARC ASE Calculator +# +# ASE-SORT: +# 2 0 1 +# END ASE-SORT + +ATOM_TYPE: H +N_TYPE_ATOM: 2 +PSEUDO_POT: 01_H_1_1.0_1.0_pbe_v1.0.psp8 +COORD: +11.33835675502157 14.22298211213687 11.33835675502157 +11.33835675502157 11.33835675502157 11.33835675502157 + +ATOM_TYPE: O +N_TYPE_ATOM: 1 +PSEUDO_POT: 08_O_6_1.2_1.4_pbe_n_v1.0.psp8 +COORD: +11.33835675502157 12.78066943357922 12.46521745139326 + diff --git a/tests/outputs/H2O_socket_incomplete.sparc/SPARC.out b/tests/outputs/H2O_socket_incomplete.sparc/SPARC.out new file mode 100644 index 00000000..7590da3c --- /dev/null +++ b/tests/outputs/H2O_socket_incomplete.sparc/SPARC.out @@ -0,0 +1,250 @@ +*************************************************************************** +* SPARC (version Oct 31, 2023) * +* Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * +* Distributed under GNU General Public License 3 (GPL) * +* Start time: Fri Jan 19 10:10:05 2024 * +*************************************************************************** + Input parameters +*************************************************************************** +LATVEC_SCALE: 1 1 1 +LATVEC: +22.676713510043140 0.000000000000000 0.000000000000000 +0.000000000000000 25.561338867158440 0.000000000000000 +0.000000000000000 0.000000000000000 23.803574206414829 +FD_GRID: 43 49 45 +FD_ORDER: 12 +BC: P P P +KPOINT_GRID: 1 1 1 +KPOINT_SHIFT: 0 0 0 +SPIN_TYP: 0 +ELEC_TEMP_TYPE: Fermi-Dirac +SMEARING: 0.000950043469 +EXCHANGE_CORRELATION: GGA_PBE +NSTATES: 9 +CHEB_DEGREE: 17 +CHEFSI_BOUND_FLAG: 0 +CALC_STRESS: 1 +MAXIT_SCF: 100 +MINIT_SCF: 2 +MAXIT_POISSON: 3000 +TOL_SCF: 1.00E-03 +POISSON_SOLVER: AAR +TOL_POISSON: 1.00E-05 +TOL_LANCZOS: 1.00E-02 +TOL_PSEUDOCHARGE: 1.00E-06 +MIXING_VARIABLE: density +MIXING_PRECOND: kerker +TOL_PRECOND: 2.77E-04 +PRECOND_KERKER_KTF: 1 +PRECOND_KERKER_THRESH: 0 +MIXING_PARAMETER: 1 +MIXING_HISTORY: 7 +PULAY_FREQUENCY: 1 +PULAY_RESTART: 0 +REFERENCE_CUTOFF: 0.5 +RHO_TRIGGER: 4 +NUM_CHEFSI: 1 +FIX_RAND: 0 +VERBOSITY: 1 +PRINT_FORCES: 1 +PRINT_ATOMS: 1 +PRINT_EIGEN: 0 +PRINT_DENSITY: 0 +PRINT_ENERGY_DENSITY: 0 +OUTPUT_FILE: SPARC +*************************************************************************** + Socket Mode +*************************************************************************** +SOCKET_HOST: localhost +SOCKET_PORT: 12345 +SOCKET_INET: 1 +SOCKET_MAX_NITER: 10000 +*************************************************************************** + Cell +*************************************************************************** +Lattice vectors (Bohr): +22.676713510043140 0.000000000000000 0.000000000000000 +0.000000000000000 25.561338867158440 0.000000000000000 +0.000000000000000 0.000000000000000 23.803574206414829 +Volume: 1.3797674149E+04 (Bohr^3) +Density: 1.3056802042E-03 (amu/Bohr^3), 1.4631286628E-02 (g/cc) +*************************************************************************** + Parallelization +*************************************************************************** +NP_SPIN_PARAL: 1 +NP_KPOINT_PARAL: 1 +NP_BAND_PARAL: 1 +NP_DOMAIN_PARAL: 1 1 1 +NP_DOMAIN_PHI_PARAL: 1 1 1 +EIG_SERIAL_MAXNS: 1500 +*************************************************************************** + Initialization +*************************************************************************** +Number of processors : 1 +Mesh spacing in x-direction : 0.527365 (Bohr) +Mesh spacing in y-direction : 0.52166 (Bohr) +Mesh spacing in z-direction : 0.528968 (Bohr) +Number of symmetry adapted k-points: 1 +Output printed to : SPARC.out +Total number of atom types : 2 +Total number of atoms : 3 +Total number of electrons : 8 +Atom type 1 (valence electrons) : H 1 +Pseudopotential : 01_H_1_1.0_1.0_pbe_v1.0.psp8 +Atomic mass : 1.007975 +Pseudocharge radii of atom type 1 : 4.22 4.17 4.23 (x, y, z dir) +Number of atoms of type 1 : 2 +Atom type 2 (valence electrons) : O 6 +Pseudopotential : 08_O_6_1.2_1.4_pbe_n_v1.0.psp8 +Atomic mass : 15.9994 +Pseudocharge radii of atom type 2 : 7.38 7.30 7.41 (x, y, z dir) +Number of atoms of type 2 : 1 +Estimated total memory usage : 47.35 MB +Estimated memory per processor : 47.35 MB +=================================================================== + Self Consistent Field (SCF#1) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -6.0722904791E+00 3.403E-01 0.609 +2 -6.1407156894E+00 7.551E-01 0.263 +3 -6.0341313172E+00 7.503E-02 0.249 +4 -6.0307338577E+00 1.887E-02 0.236 +5 -6.0305973037E+00 9.052E-03 0.243 +6 -6.0305318908E+00 2.729E-03 0.239 +7 -6.0305402408E+00 2.668E-03 0.245 +8 -6.0305483630E+00 2.218E-03 0.237 +9 -6.0305647823E+00 1.691E-03 0.232 +10 -6.0305675872E+00 2.620E-03 0.178 +11 -6.0305690822E+00 2.936E-03 0.213 +12 -6.0305900698E+00 3.748E-03 0.212 +13 -6.0306038272E+00 3.957E-03 0.226 +14 -6.0306148810E+00 2.907E-03 0.219 +15 -6.0306312091E+00 2.023E-03 0.209 +16 -6.0306455946E+00 2.393E-03 0.186 +17 -6.0306469719E+00 2.634E-03 0.214 +18 -6.0306458159E+00 2.112E-03 0.196 +19 -6.0306486144E+00 1.768E-03 0.204 +20 -6.0306582464E+00 1.536E-03 0.196 +21 -6.0306578714E+00 2.154E-03 0.222 +22 -6.0306566894E+00 1.092E-03 0.191 +23 -6.0306580555E+00 4.574E-04 0.191 +Total number of SCF: 23 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -6.0306580555E+00 (Ha/atom) +Total free energy : -1.8091974166E+01 (Ha) +Band structure energy : -3.8128622730E+00 (Ha) +Exchange correlation energy : -4.8662588158E+00 (Ha) +Self and correction energy : -2.6465053673E+01 (Ha) +-Entropy*kb*T : -1.2438389484E-09 (Ha) +Fermi level : -2.9120516509E-01 (Ha) +RMS force : 7.5281296705E-02 (Ha/Bohr) +Maximum force : 1.1195170156E-01 (Ha/Bohr) +Time for force calculation : 0.009 (sec) +Pressure : -3.5253797930E+00 (GPa) +Maximum stress : 5.1281197310E+00 (GPa) +Time for stress calculation : 0.023 (sec) +=================================================================== + Self Consistent Field (SCF#2) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -6.0403347565E+00 2.197E-01 0.296 +2 -6.0145170193E+00 1.350E-01 0.252 +3 -6.0106136045E+00 7.992E-02 0.242 +4 -6.0095487310E+00 3.264E-02 0.248 +5 -6.0091559402E+00 5.406E-03 0.240 +6 -6.0092081693E+00 3.435E-03 0.240 +7 -6.0092493507E+00 3.072E-03 0.236 +8 -6.0092729372E+00 1.679E-03 0.231 +9 -6.0092798176E+00 2.235E-03 0.211 +10 -6.0092830809E+00 3.400E-03 0.199 +11 -6.0092788918E+00 3.860E-03 0.188 +12 -6.0092810786E+00 3.513E-03 0.218 +13 -6.0092979552E+00 4.069E-03 0.210 +14 -6.0093106554E+00 4.743E-03 0.211 +15 -6.0093085434E+00 4.110E-03 0.210 +16 -6.0093256459E+00 4.885E-03 0.178 +17 -6.0093315552E+00 4.700E-03 0.199 +18 -6.0093306599E+00 5.684E-03 0.222 +19 -6.0093429933E+00 5.390E-03 0.198 +20 -6.0093514302E+00 5.353E-03 0.204 +21 -6.0093618527E+00 5.568E-03 0.175 +22 -6.0093620033E+00 5.573E-03 0.202 +23 -6.0093566723E+00 4.968E-03 0.169 +24 -6.0093614773E+00 5.014E-03 0.187 +25 -6.0093533818E+00 4.737E-03 0.227 +26 -6.0093537287E+00 8.299E-03 0.229 +27 -6.0093609010E+00 5.288E-03 0.205 +28 -6.0093592039E+00 4.167E-03 0.200 +29 -6.0093574028E+00 3.685E-03 0.187 +30 -6.0093571465E+00 3.676E-03 0.201 +31 -6.0093630839E+00 4.646E-03 0.219 +32 -6.0093611937E+00 2.357E-03 0.199 +33 -6.0093641505E+00 2.013E-03 0.200 +34 -6.0093728721E+00 2.338E-03 0.198 +35 -6.0093712162E+00 1.512E-03 0.193 +36 -6.0093740724E+00 1.526E-03 0.186 +37 -6.0093763146E+00 1.887E-03 0.164 +38 -6.0093734350E+00 1.823E-03 0.193 +39 -6.0093782344E+00 1.348E-03 0.183 +40 -6.0093786502E+00 1.263E-03 0.190 +41 -6.0093820368E+00 1.097E-03 0.181 +42 -6.0093816907E+00 9.669E-04 0.182 +Total number of SCF: 42 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -6.0093816907E+00 (Ha/atom) +Total free energy : -1.8028145072E+01 (Ha) +Band structure energy : -3.8709544224E+00 (Ha) +Exchange correlation energy : -4.8632378758E+00 (Ha) +Self and correction energy : -2.6512027878E+01 (Ha) +-Entropy*kb*T : -1.3221593370E-09 (Ha) +Fermi level : -2.7538205078E-01 (Ha) +RMS force : 1.6074302460E-01 (Ha/Bohr) +Maximum force : 2.4111384868E-01 (Ha/Bohr) +Time for force calculation : 0.008 (sec) +Pressure : -3.1163044488E+00 (GPa) +Maximum stress : 5.5346139689E+00 (GPa) +Time for stress calculation : 0.019 (sec) +=================================================================== + Self Consistent Field (SCF#3) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -6.0390862262E+00 1.441E-01 0.278 +2 -6.0296761831E+00 1.323E-01 0.247 +3 -6.0270795758E+00 7.111E-02 0.237 +4 -6.0250893936E+00 6.872E-03 0.248 +5 -6.0250874249E+00 3.797E-03 0.235 +6 -6.0251150212E+00 2.632E-03 0.236 +7 -6.0251446293E+00 1.929E-03 0.230 +8 -6.0251703828E+00 1.003E-03 0.225 +9 -6.0251763844E+00 7.450E-04 0.216 +Total number of SCF: 9 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -6.0251763844E+00 (Ha/atom) +Total free energy : -1.8075529153E+01 (Ha) +Band structure energy : -3.7786303075E+00 (Ha) +Exchange correlation energy : -4.8626581890E+00 (Ha) +Self and correction energy : -2.6530136549E+01 (Ha) +-Entropy*kb*T : -1.0906980140E-09 (Ha) +Fermi level : -2.8430885233E-01 (Ha) +RMS force : 6.3591051543E-02 (Ha/Bohr) +Maximum force : 9.3361767253E-02 (Ha/Bohr) +Time for force calculation : 0.009 (sec) +Pressure : -3.5917756834E+00 (GPa) +Maximum stress : 5.0251692445E+00 (GPa) +Time for stress calculation : 0.019 (sec) +=================================================================== + Self Consistent Field (SCF#4) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -6.0031664603E+00 1.302E-01 0.282 +2 -5.9921921189E+00 5.303E-02 0.234 +3 -5.9915248306E+00 7.072E-03 0.254 +4 -5.9915791440E+00 6.225E-03 0.223 +5 -5.9915923955E+00 3.330E-03 0.229 +6 -5.9916311422E+00 2.689E-03 0.225 diff --git a/tests/outputs/H2O_socket_incomplete.sparc/SPARC.static b/tests/outputs/H2O_socket_incomplete.sparc/SPARC.static new file mode 100644 index 00000000..49122b8d --- /dev/null +++ b/tests/outputs/H2O_socket_incomplete.sparc/SPARC.static @@ -0,0 +1,75 @@ +*************************************************************************** + Atom positions (socket step 1) +*************************************************************************** +Fractional coordinates of H: + 0.5000000000 0.5000000000 0.5236699894 + 0.5000000000 0.5564255529 0.4763300106 +Fractional coordinates of O: + 0.5000000000 0.4435744471 0.4763300106 +Lattice (Bohr): + 2.2676713510E+01 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 2.5561338867E+01 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 2.3803574206E+01 +Total free energy (Ha): -1.809197416636433E+01 +Atomic forces (Ha/Bohr): + -8.6777704136E-07 1.1527629608E-02 -3.5795923825E-02 + -6.5073941539E-07 -6.2354126553E-03 -7.6030620070E-02 + 1.5185164568E-06 -5.2922169523E-03 1.1182654390E-01 +Stress (GPa): + 5.1281197310E+00 -7.1825837052E-06 -5.5671926432E-07 + -7.1825837052E-06 1.3873103987E+00 7.7353336700E-02 + -5.5671926432E-07 7.7353336700E-02 4.0607092494E+00 +*************************************************************************** + Atom positions (socket step 2) +*************************************************************************** +Fractional coordinates of H: + 0.4999999563 0.5005155679 0.5219508112 + 0.4999999672 0.5561466769 0.4726784726 +Fractional coordinates of O: + 0.5000000766 0.4433377551 0.4817007268 +Lattice (Bohr): + 2.2676713510E+01 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 2.5561338867E+01 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 2.3803574206E+01 +Total free energy (Ha): -1.802814507208867E+01 +Atomic forces (Ha/Bohr): + 5.1674838864E-06 -9.8544275964E-03 1.7809432997E-01 + 3.6498044305E-06 -3.9491135111E-03 6.2624074397E-02 + -8.8172883169E-06 1.3803541107E-02 -2.4071840436E-01 +Stress (GPa): + 5.5346139689E+00 -5.0783418699E-06 -2.1047346943E-05 + -5.0783418699E-06 1.5865756909E+00 7.2529353262E-02 + -2.1047346943E-05 7.2529353262E-02 2.2277236868E+00 +*************************************************************************** + Atom positions (socket step 3) +*************************************************************************** +Fractional coordinates of H: + 0.5000000399 0.5004259418 0.5246645375 + 0.5000000261 0.5560536750 0.4732744366 +Fractional coordinates of O: + 0.4999999340 0.4435203833 0.4783910366 +Lattice (Bohr): + 2.2676713510E+01 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 2.5561338867E+01 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 2.3803574206E+01 +Total free energy (Ha): -1.807552915316842E+01 +Atomic forces (Ha/Bohr): + -2.5268751391E-06 2.2707737699E-02 7.2727514813E-02 + -3.6382858541E-06 -8.3257331752E-03 1.9519856383E-02 + 6.1651609931E-06 -1.4382004524E-02 -9.2247371196E-02 +Stress (GPa): + 5.0251692445E+00 3.2211893630E-06 1.6859330449E-07 + 3.2211893630E-06 1.3920726609E+00 2.0740747762E-02 + 1.6859330449E-07 2.0740747762E-02 4.3580851448E+00 +*************************************************************************** + Atom positions (socket step 4) +*************************************************************************** +Fractional coordinates of H: + 0.4999997345 0.5023022347 0.5271021340 + 0.4999996579 0.5554741671 0.4732689984 +Fractional coordinates of O: + 0.5000006076 0.4422235982 0.4759588783 +Lattice (Bohr): + 2.2676713510E+01 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 2.5561338867E+01 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 2.3803574206E+01 diff --git a/tests/outputs/H2O_socket_incomplete.sparc/sparc.log b/tests/outputs/H2O_socket_incomplete.sparc/sparc.log new file mode 100644 index 00000000..f0dec7d8 --- /dev/null +++ b/tests/outputs/H2O_socket_incomplete.sparc/sparc.log @@ -0,0 +1,8128 @@ + +Creating SPARC_INPUT_MPI datatype took 0.029 ms +Initializing ... +Checking input arguments parsed by command line. +Socket host = localhost +Socket port is 12345 +Socket inet flag is 1 +Socket mode is 1 + +Checking inputs parsed by commandline took 0.086 ms + +Set default values took 0.001 ms +Reading input file SPARC.inpt + +Reading input file took 4.913 ms +Reading ion file SPARC.ion +Number of atom types : 2. +Total number of atoms: 3. + +Time for finding element is 0.001 ms +Element type for atom_type H is H +Default atomic mass for H is 1.007975 + +Time for finding element is 0.000 ms +Element type for atom_type O is O +Default atomic mass for O is 15.999400 +pseudo_dir # 1 = 01_H_1_1.0_1.0_pbe_v1.0.psp8 +pseudo_dir # 2 = 08_O_6_1.2_1.4_pbe_n_v1.0.psp8 + +Reading ion file took 3.259 ms +Reading pseudopotential (PSP) file. +Reading pseudopotential: 01_H_1_1.0_1.0_pbe_v1.0.psp8 +Input element type: H +pspcod = 8, pspxc = 11 +l = 0, r_core read 1.03328, change to rmax where |UdV| < 1E-8, 1.05000. +l = 1, r_core read 1.00283, change to rmax where |UdV| < 1E-8, 1.02000. +Reading pseudopotential: 08_O_6_1.2_1.4_pbe_n_v1.0.psp8 +Input element type: O +pspcod = 8, pspxc = 11 + +fchrg = 4.00000000 > 0.0 (icmod != 0) +This pseudopotential contains non-linear core correction. + +fchrg = 4.000000, READING MODEL CORE CHARGE! + +l = 0, r_core read 1.35246, change to rmax where |UdV| < 1E-8, 1.37000. +l = 1, r_core read 1.45312, change to rmax where |UdV| < 1E-8, 1.47000. +l = 2, r_core read 1.25127, change to rmax where |UdV| < 1E-8, 1.27000. + +Reading pseudopotential file took 9.542 ms + +Freeing SPARC_INPUT_MPI datatype took 0.002 ms +Broadcasting Atom info. using MPI_Pack & MPI_Unpack in SPARC took 0.094 ms +XC GGA_PBE decomposition: +ixc: 2 3 0 0, with option 1 1 +isgradient 1, usefock: 0 +spin_typ: 0, SOC_flag: 0, Nspin: 1, Nspinor: 1, Nspinor_eig 1, occfac 2.00 +Nspdentd: 1, Nspdend: 1, Nspden: 1, Nmag: 0 + +Checking existence of (0) out file(s) took 1.075 ms + + +CELL_TYP: 0 + + +Range: + 22.676714 25.561339 23.803574 + +COORD AFTER MAPPING: + 11.338357 14.222982 11.338357 + 11.338357 11.338357 11.338357 + 11.338357 12.780669 12.465217 + +Max eigenvalue of -0.5*Lap is 38.2617481883223, time taken: 0.045 ms +h_eff = 0.53, npl = 17 +[k1_red,k2_red,k3_red] = 0.0000 0.0000 0.0000 +After symmetry reduction, Nkpts_sym = 1 +k1[ 0]: 0.0000, k2[ 0]: 0.0000, k3[ 0]: 0.0000, kptwt[ 0]: 1.000 + +rank = 0, Copying data from SPARC_Input into SPARC & set up subcomm took 5.374 ms +Set up communicators. + +--set up spincomm took 0.165 ms + +--set up kptcomm took 0.003 ms + + kpt_topo #0, kptcomm topology dims = {1, 1, 1}, nodes/proc = {43.00,49.00,45.00} + +--set up bandcomm took 0.002 ms +rank = 0, dmcomm dims = {1, 1, 1} +gridsizes = [43, 49, 45], Nstates = 9, dmcomm dims = [1, 1, 1] + +--set up dmcomm took 0.004 ms + +--set up blacscomm took 0.002 ms +rank = 0, size_blacscomm = 1, ScaLAPACK topology Dims = (1, 1) +nproc = 1, size_blacscomm = 1 = dims[0] * dims[1] = (1, 1) +rank = 0, my blacs rank = 0, BLCYC size (94815, 9), actual size (94815, 9) +rank = 0, mb = nb = 9, mbQ = nbQ = 64 +rank = 0, nr_Hp = 9, nc_Hp = 9 +======================================================================== +Poisson domain decomposition:np total = 1, {Nx, Ny, Nz} = {43, 49, 45} +nproc used = 1 = {1, 1, 1}, nodes/proc = {43.00, 49.00, 45.00} + + +--set up dmcomm_phi took 0.053 ms +======Set_D2D_Target: find receivers in each process (c_ndgrid) in send_comm took 0.001 ms +======Set_D2D_Target: Gather and Scatter receivers in send_comm took 0.012 ms + +----------------------------------------------- +Parallelization summary +Total number of processors: 1 +----------------------------------------------- +== Psi domain == +Total number of processors used for Psi domain: 1 +npspin : 1 +# of spin per spincomm : 1 +npkpt : 1 +# of k-points per kptcomm : 1 +npband : 1 +# of bands per bandcomm : 9 +npdomain: 1 +Embeded Cartesian topology dims: (1,1,1) +# of FD-grid points per processor: 94815 = (43,49,45) +----------------------------------------------- +== Phi domain == +Total number of processors used for Phi domain: 1 +Embeded Cartesian topology dims: (1,1,1) +# of FD-grid points per processor: 94815 = (43,49,45) +----------------------------------------------- + +Calculate_SplineDerivRadFun took 0.103 ms +Rbmax_x = 15.273654, Rbmax_y = 15.216600, Rbmax_z = 15.289683 +rlen_ex = 70602, nxp = 41, nyp = 42, nzp = 41 +time spent on qsort: 0.339 ms. +time spent on vectorized spline interp: 0.394 ms. +Z = 1,rb_x = 8.161827,rb_y = 8.133300,rb_z = 8.169842,error = 1.021E-13,Bint = -1.0000000000001 +Z = 1,rb_x = 4.605914,rb_y = 4.591650,rb_z = 4.609921,error = 6.233E-08,Bint = -1.0000000623271 +Z = 1,rb_x = 2.827957,rb_y = 2.820825,rb_z = 2.829960,error = 2.276E-04,Bint = -0.9997724472410 +Z = 1,rb_x = 3.716935,rb_y = 3.706237,rb_z = 3.719941,error = 4.106E-07,Bint = -0.9999995893620 +Z = 1,rb_x = 3.272446,rb_y = 3.263531,rb_z = 3.274950,error = 3.092E-05,Bint = -1.0000309192653 +dx = 0.527365, dy = 0.521660, dz = 0.528968, Ncube_x = 8, Ncube_y = 8, Ncube_z = 8 +ityp = 0, converged in 5 iters, err_cur = 4.11E-07, TOL = 1.00E-06, rb = {3.716935, 3.706237, 3.719941}, after proj to grid rb = {4.218923, 4.173280, 4.231747} +time for finding rb using bisection: 0.286 ms. +time spent on vectorized spline interp: 0.315 ms. +Z = 6,rb_x = 8.371827,rb_y = 8.343300,rb_z = 8.379842,error = 1.388E-08,Bint = -5.9999999861220 +Z = 6,rb_x = 4.920914,rb_y = 4.906650,rb_z = 4.924921,error = 2.392E-05,Bint = -6.0000239181050 +Z = 6,rb_x = 6.646370,rb_y = 6.624975,rb_z = 6.652381,error = 2.791E-06,Bint = -6.0000027911736 +Z = 6,rb_x = 7.509099,rb_y = 7.484137,rb_z = 7.516111,error = 5.759E-08,Bint = -6.0000000575900 +Z = 6,rb_x = 7.077735,rb_y = 7.054556,rb_z = 7.084246,error = 2.707E-07,Bint = -5.9999997292850 +dx = 0.527365, dy = 0.521660, dz = 0.528968, Ncube_x = 14, Ncube_y = 14, Ncube_z = 14 +ityp = 1, converged in 5 iters, err_cur = 2.71E-07, TOL = 1.00E-06, rb = {7.077735, 7.054556, 7.084246}, after proj to grid rb = {7.383116, 7.303240, 7.405556} +time for finding rb using bisection: 0.204 ms. + +Calculating rb for all atom types took 1.646 ms +---------------------- +Estimated memory usage +Total: 47.35 MB +orbitals : 22.79 MB +global sized vectors : 20.25 MB +subspace matrices : 1.90 kB +others : 4.30 MB +---------------------------------------------- +Estimated memory usage per processor: 47.35 MB +##########################Initializing socket########################## +This is your service: 12345 +This is your service: localhost +Created socket fd 16 +SocketSCFCOUNT is 0 +Starting socket communication +Status: socket_max_niter 10000 +@Driver mode: get raw header STATUS ket $ +@Driver mode: Sending message to socket: READY ### +@Driver mode: get raw header POSDATA +Starting socket communication +Received from socket the following position data: +natoms: 3 +cell: 22.676714 0.000000 0.000000 + 0.000000 25.561339 0.000000 + 0.000000 0.000000 23.803574 +inverse cell 0.044098 0.000000 0.000000 + 0.000000 0.039122 0.000000 + 0.000000 0.000000 0.042010 + + +CELL_TYP: 0 + +[k1_red,k2_red,k3_red] = 0.0000 0.0000 0.0000 +After symmetry reduction, Nkpts_sym = 1 +k1[ 0]: 0.0000, k2[ 0]: 0.0000, k3[ 0]: 0.0000, kptwt[ 0]: 1.000 +Rbmax_x = 15.273654, Rbmax_y = 15.216600, Rbmax_z = 15.289683 +rlen_ex = 70602, nxp = 41, nyp = 42, nzp = 41 +time spent on qsort: 0.166 ms. +time spent on vectorized spline interp: 0.260 ms. +Z = 1,rb_x = 8.161827,rb_y = 8.133300,rb_z = 8.169842,error = 1.232E-13,Bint = -1.0000000000001 +Z = 1,rb_x = 4.605914,rb_y = 4.591650,rb_z = 4.609921,error = 6.233E-08,Bint = -1.0000000623271 +Z = 1,rb_x = 2.827957,rb_y = 2.820825,rb_z = 2.829960,error = 2.276E-04,Bint = -0.9997724472410 +Z = 1,rb_x = 3.716935,rb_y = 3.706237,rb_z = 3.719941,error = 4.106E-07,Bint = -0.9999995893620 +Z = 1,rb_x = 3.272446,rb_y = 3.263531,rb_z = 3.274950,error = 3.092E-05,Bint = -1.0000309192653 +dx = 0.527365, dy = 0.521660, dz = 0.528968, Ncube_x = 8, Ncube_y = 8, Ncube_z = 8 +ityp = 0, converged in 5 iters, err_cur = 4.11E-07, TOL = 1.00E-06, rb = {3.716935, 3.706237, 3.719941}, after proj to grid rb = {4.218923, 4.173280, 4.231747} +time for finding rb using bisection: 0.267 ms. +time spent on vectorized spline interp: 0.236 ms. +Z = 6,rb_x = 8.371827,rb_y = 8.343300,rb_z = 8.379842,error = 1.388E-08,Bint = -5.9999999861221 +Z = 6,rb_x = 4.920914,rb_y = 4.906650,rb_z = 4.924921,error = 2.392E-05,Bint = -6.0000239181050 +Z = 6,rb_x = 6.646370,rb_y = 6.624975,rb_z = 6.652381,error = 2.791E-06,Bint = -6.0000027911736 +Z = 6,rb_x = 7.509099,rb_y = 7.484137,rb_z = 7.516111,error = 5.759E-08,Bint = -6.0000000575901 +Z = 6,rb_x = 7.077735,rb_y = 7.054556,rb_z = 7.084246,error = 2.707E-07,Bint = -5.9999997292851 +dx = 0.527365, dy = 0.521660, dz = 0.528968, Ncube_x = 14, Ncube_y = 14, Ncube_z = 14 +ityp = 1, converged in 5 iters, err_cur = 2.71E-07, TOL = 1.00E-06, rb = {7.077735, 7.054556, 7.084246}, after proj to grid rb = {7.383116, 7.303240, 7.405556} +time for finding rb using bisection: 0.224 ms. +SocketSCFCOUNT is 1 +Start ground-state calculation. + +Computing nearest neighbor distance (1.830 Bohr) takes 0.001 ms + +WARNING: REFERENCE_CUFOFF (0.500000 Bohr) < MESH_SPACING (dx 0.527365 Bohr, dy 0.521660 Bohr, dz 0.528968 Bohr) in SCF#1 +Calculating electron density ... +Finding atoms that influence the local process domain ... + +Finding influencing atoms took 0.005 ms +Calculating pseudocharge density ... +the global sum of int_b = -7.9999999278143, sum_int_rho = 7.8071956183004 +PosCharge = 7.999999927814, NegCharge = -7.807195618300, scal_fac = 1.024695719044 +After scaling, int_rho = 7.9999999278143, PosCharge + NegCharge - NetCharge = 7.105e-15 +--Calculate Vref took 0.150 ms +--Calculate rho_guess took 0.952 ms + + integral of b = -7.9999999278143, + int{b} + Nelectron + NetCharge = 7.219e-08, + Esc = -26.4650536732446, + MPI_Allreduce took 0.012 ms + +Calculating b & b_ref took 4.814 ms +Finding atoms that has nonlocal influence on the local process domain ... +rank = 0, time for nonlocal influencing atoms: 0.008 ms + +Finding nonlocal influencing atoms in psi-domain took 0.019 ms +Calculate nonlocal projectors ... +rank = 0, Time for spherical harmonics: 0.005 ms + +Calculating nonlocal projectors in psi-domain took 0.015 ms +Finding atoms that has nonlocal influence on the local process domain ... +rank = 0, time for nonlocal influencing atoms: 0.004 ms + +Finding nonlocal influencing atoms in kptcomm_topo took 0.007 ms +Calculate nonlocal projectors ... +rank = 0, Time for spherical harmonics: 0.003 ms + +Calculating nonlocal projectors in kptcomm_topo took 0.013 ms +Initializing Kohn-Sham orbitals ... +Finished setting random orbitals. Time taken: 10.463 ms +Initializing electron density ... +Start SCF calculation ... +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -7.99999992781435, int_rho = 7.99999992781434, int_b + int_rho = -7.105e-15, checking this took 0.161 ms +2-norm of RHS = 80.9062617467631, which took 0.155 ms + +iter_count = 168, r_2norm = 6.200e-04, tol*||rhs|| = 8.091e-04 + +Anderson update took 44.907 ms, out of which F'*F took 14.378 ms; b-Ax took 96.922 ms, out of which Lap took 89.412 ms +Solving Poisson took 180.845 ms +rank = 0, XC calculation took 9.822 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.677 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 94815) to all bandcomms took 0.000 ms +rank = 0, Veff calculation and Bcast (non-blocking) took 1.085 ms +------------- +SCF iter 1 +------------- + +Time for setting up initial guess for Lanczos: 1.134 ms + +Start Lanczos algorithm ... +Wait for veff to be bcasted took 0.000 ms +rank = 0, One H*x took 0.838 ms + Lanczos iter 27, eigmin = -0.973383257, eigmax = 38.224823826, err_eigmin = 5.898e-05, err_eigmax = 8.949e-03, taking 24.853 ms. +rank = 0, Lanczos took 24.883 ms, eigmin = -0.973383256602, eigmax = 38.607072064033 + + Chebfilt 1, in Chebyshev filtering, lambda_cutoff = 18.766844, lowerbound = -1.073383, upperbound = 38.607072 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (9 columns, degree = 17): 96.276 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.949 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.963 ms +rank = 0, finding HY took 4.854 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 1.070 ms +Rank 0, Project_Hamiltonian used 6.922 ms +Total time for projection: 6.924 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.375 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.077 ms +rank = 0, Solve_Generalized_EigenProblem used 0.477 ms + first calculated eigval = 0.982676801698572 + last calculated eigval = 1.147949203306436 +The last 9 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 8): +lambda[ 1] = 0.98267680169857 +lambda[ 2] = 1.00593570283329 +lambda[ 3] = 1.02037135877687 +lambda[ 4] = 1.04448555112935 +lambda[ 5] = 1.08657910856751 +lambda[ 6] = 1.09643971652049 +lambda[ 7] = 1.10285804319807 +lambda[ 8] = 1.11475468662694 +lambda[ 9] = 1.14794920330644 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.480 ms +rank = 0, subspace rotation using ScaLAPACK took 0.914 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.927 ms + +Total time for subspace rotation: 0.928 ms +collect_all_lambda took: 0.003 ms +Calculate Efermi locally took: 0.050 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = 1.060766567351 calculate fermi energy took 0.068 ms + + Chebfilt 2, in Chebyshev filtering, lambda_cutoff = 1.247949, lowerbound = -1.073383, upperbound = 38.607072 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (9 columns, degree = 17): 96.637 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.981 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.994 ms +rank = 0, finding HY took 4.770 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 1.055 ms +Rank 0, Project_Hamiltonian used 6.856 ms +Total time for projection: 6.859 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.030 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.015 ms +rank = 0, Solve_Generalized_EigenProblem used 0.058 ms + first calculated eigval = -0.877496632584178 + last calculated eigval = 0.248807730512751 +The last 9 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 8): +lambda[ 1] = -0.87749663258418 +lambda[ 2] = -0.40084771944406 +lambda[ 3] = -0.31908700728232 +lambda[ 4] = -0.16475927519941 +lambda[ 5] = 0.07588971381994 +lambda[ 6] = 0.18643963248991 +lambda[ 7] = 0.19532983624337 +lambda[ 8] = 0.20541449802275 +lambda[ 9] = 0.24880773051275 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.060 ms +rank = 0, subspace rotation using ScaLAPACK took 0.942 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.958 ms + +Total time for subspace rotation: 0.959 ms +collect_all_lambda took: 0.003 ms +Calculate Efermi locally took: 0.006 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = -0.148478217240 calculate fermi energy took 0.013 ms + + Chebfilt 3, in Chebyshev filtering, lambda_cutoff = 0.348808, lowerbound = -1.073383, upperbound = 38.607072 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (9 columns, degree = 17): 96.060 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.943 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.953 ms +rank = 0, finding HY took 4.747 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 1.042 ms +Rank 0, Project_Hamiltonian used 6.773 ms +Total time for projection: 6.775 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.028 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.011 ms +rank = 0, Solve_Generalized_EigenProblem used 0.046 ms + first calculated eigval = -0.973498398815673 + last calculated eigval = 0.113953596727812 +The last 9 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 8): +lambda[ 1] = -0.97349839881567 +lambda[ 2] = -0.55775055619872 +lambda[ 3] = -0.48551176346336 +lambda[ 4] = -0.44678474849128 +lambda[ 5] = -0.16116101546421 +lambda[ 6] = 0.06135149885312 +lambda[ 7] = 0.06659278875254 +lambda[ 8] = 0.08773919399494 +lambda[ 9] = 0.11395359672781 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.049 ms +rank = 0, subspace rotation using ScaLAPACK took 0.890 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.906 ms + +Total time for subspace rotation: 0.907 ms +collect_all_lambda took: 0.003 ms +Calculate Efermi locally took: 0.004 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = -0.430503690533 calculate fermi energy took 0.016 ms + + Chebfilt 4, in Chebyshev filtering, lambda_cutoff = 0.213954, lowerbound = -1.073383, upperbound = 38.607072 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (9 columns, degree = 17): 98.466 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.877 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.891 ms +rank = 0, finding HY took 4.820 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 1.139 ms +Rank 0, Project_Hamiltonian used 6.889 ms +Total time for projection: 6.892 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.033 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.015 ms +rank = 0, Solve_Generalized_EigenProblem used 0.092 ms + first calculated eigval = -0.973547755172630 + last calculated eigval = 0.067152525794432 +The last 9 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 8): +lambda[ 1] = -0.97354775517263 +lambda[ 2] = -0.55924858975124 +lambda[ 3] = -0.48697212135908 +lambda[ 4] = -0.45031780174900 +lambda[ 5] = -0.19019928785393 +lambda[ 6] = 0.02875222090799 +lambda[ 7] = 0.03992506443461 +lambda[ 8] = 0.05787757591777 +lambda[ 9] = 0.06715252579443 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.101 ms +rank = 0, subspace rotation using ScaLAPACK took 0.895 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.911 ms + +Total time for subspace rotation: 0.912 ms +collect_all_lambda took: 0.003 ms +Calculate Efermi locally took: 0.005 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = -0.434036743790 calculate fermi energy took 0.021 ms +rank = 0, --- Calculate rho: sum over local bands took 0.436 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.002 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.048 ms +rank = 0, Calculating density and magnetization took 446.297 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.087 ms +rank = 0, Transfering density and magnetization took 0.110 ms +Etot = -18.216871437296 +Eband = -4.940172503557 +E1 = 8.416144277687 +E2 = -4.028387705669 +E3 = -5.334796170776 +Exc = -4.590973413383 +Esc = -26.465053673245 +Entropy = -0.000000001244 +dE = 0.000e+00, dEband = 1.647e+00 +rank = 0, Calculating/Estimating energy took 1.072 ms, Etot = -18.216871437, dEtot = 6.072e+00, dEband = 1.647e+00 +Start applying Kerker preconditioner ... +2-norm of RHS = 30.0529090180781, which took 0.118 ms + +iter_count = 24, r_2norm = 5.509e-03, tol*||rhs|| = 8.314e-03 + +Anderson update took 6.376 ms, out of which F'*F took 2.025 ms; b-Ax took 13.264 ms, out of which Lap took 12.262 ms +WARNING: The density after mixing has negative components! +rank = 0, Mixing (+ precond) took 30.330 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -7.99999992781435, int_rho = 7.99999992781434, int_b + int_rho = -1.243e-14, checking this took 0.124 ms +2-norm of RHS = 68.1896180062275, which took 0.173 ms + +iter_count = 120, r_2norm = 5.656e-04, tol*||rhs|| = 6.819e-04 + +Anderson update took 30.752 ms, out of which F'*F took 10.120 ms; b-Ax took 66.309 ms, out of which Lap took 61.260 ms +Solving Poisson took 121.482 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.093 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 94815) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.129 ms + +This SCF took 608.892 ms, scf error = 3.403e-01 +------------- +SCF iter 2 +------------- + + Chebfilt 5, in Chebyshev filtering, lambda_cutoff = 0.167153, lowerbound = -0.973548, upperbound = 38.607072 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (9 columns, degree = 17): 98.170 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.918 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.930 ms +rank = 0, finding HY took 4.839 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 1.044 ms +Rank 0, Project_Hamiltonian used 6.848 ms +Total time for projection: 6.851 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.033 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.014 ms +rank = 0, Solve_Generalized_EigenProblem used 0.085 ms + first calculated eigval = -0.737985669629796 + last calculated eigval = 0.050309034873097 +The last 9 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 8): +lambda[ 1] = -0.73798566962980 +lambda[ 2] = -0.34972462644868 +lambda[ 3] = -0.20984418534859 +lambda[ 4] = -0.12840741391105 +lambda[ 5] = -0.05610489313714 +lambda[ 6] = 0.01730683170861 +lambda[ 7] = 0.02597153081479 +lambda[ 8] = 0.03267793253951 +lambda[ 9] = 0.05030903487310 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.088 ms +rank = 0, subspace rotation using ScaLAPACK took 0.914 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.933 ms + +Total time for subspace rotation: 0.934 ms +collect_all_lambda took: 0.004 ms +Calculate Efermi locally took: 0.005 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = -0.112126355947 calculate fermi energy took 0.021 ms +rank = 0, --- Calculate rho: sum over local bands took 0.412 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.001 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.092 ms +rank = 0, Calculating density and magnetization took 106.672 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.083 ms +rank = 0, Transfering density and magnetization took 0.091 ms +Etot = -18.422147068337 +Eband = -2.851923781407 +E1 = 6.454267603807 +E2 = -3.622307494105 +E3 = -5.989665608389 +Exc = -5.171410318744 +Esc = -26.465053673245 +Entropy = -0.000000001244 +dE = 0.000e+00, dEband = 6.961e-01 +rank = 0, Calculating/Estimating energy took 0.917 ms, Etot = -18.422147068, dEtot = 6.843e-02, dEband = 6.961e-01 +Start applying Kerker preconditioner ... +2-norm of RHS = 10.9345866328718, which took 0.124 ms + +iter_count = 30, r_2norm = 1.230e-03, tol*||rhs|| = 3.025e-03 + +Anderson update took 7.964 ms, out of which F'*F took 2.521 ms; b-Ax took 16.583 ms, out of which Lap took 15.334 ms +WARNING: The density after mixing has negative components! +rank = 0, Mixing (+ precond) took 35.044 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -7.99999992781435, int_rho = 7.99999992781437, int_b + int_rho = 2.487e-14, checking this took 0.141 ms +2-norm of RHS = 74.1757520660613, which took 0.174 ms + +iter_count = 108, r_2norm = 7.251e-04, tol*||rhs|| = 7.418e-04 + +Anderson update took 27.778 ms, out of which F'*F took 9.212 ms; b-Ax took 59.688 ms, out of which Lap took 55.149 ms +Solving Poisson took 110.607 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.091 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 94815) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.121 ms + +This SCF took 262.695 ms, scf error = 7.551e-01 +------------- +SCF iter 3 +------------- + + Chebfilt 6, in Chebyshev filtering, lambda_cutoff = 0.150309, lowerbound = -0.737986, upperbound = 38.607072 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (9 columns, degree = 17): 97.198 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.871 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.880 ms +rank = 0, finding HY took 4.919 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 1.153 ms +Rank 0, Project_Hamiltonian used 7.016 ms +Total time for projection: 7.020 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.031 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.012 ms +rank = 0, Solve_Generalized_EigenProblem used 0.168 ms + first calculated eigval = -0.883749100339011 + last calculated eigval = 0.045277368592364 +The last 9 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 8): +lambda[ 1] = -0.88374910033901 +lambda[ 2] = -0.47672404518711 +lambda[ 3] = -0.36639624800669 +lambda[ 4] = -0.36392563201584 +lambda[ 5] = -0.15505010236462 +lambda[ 6] = 0.00124575439752 +lambda[ 7] = 0.01874978069346 +lambda[ 8] = 0.02604496262238 +lambda[ 9] = 0.04527736859236 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.180 ms +rank = 0, subspace rotation using ScaLAPACK took 0.887 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.904 ms + +Total time for subspace rotation: 0.905 ms +collect_all_lambda took: 0.002 ms +Calculate Efermi locally took: 0.005 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = -0.347576543239 calculate fermi energy took 0.010 ms +rank = 0, --- Calculate rho: sum over local bands took 0.412 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.001 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.094 ms +rank = 0, Calculating density and magnetization took 105.905 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.084 ms +rank = 0, Transfering density and magnetization took 0.089 ms +Etot = -18.102393951633 +Eband = -4.181590024815 +E1 = 7.740292533822 +E2 = -4.067077941864 +E3 = -5.539009936814 +Exc = -4.802130664813 +Esc = -26.465053673245 +Entropy = -0.000000001261 +dE = 0.000e+00, dEband = 4.432e-01 +rank = 0, Calculating/Estimating energy took 0.865 ms, Etot = -18.102393952, dEtot = 1.066e-01, dEband = 4.432e-01 +Start applying Kerker preconditioner ... +2-norm of RHS = 1.4032425623820, which took 0.119 ms + +iter_count = 30, r_2norm = 3.163e-04, tol*||rhs|| = 3.882e-04 + +Anderson update took 7.675 ms, out of which F'*F took 2.602 ms; b-Ax took 16.653 ms, out of which Lap took 15.402 ms +WARNING: The density after mixing has negative components! +rank = 0, Mixing (+ precond) took 34.713 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -7.99999992781435, int_rho = 7.99999992781425, int_b + int_rho = -1.021e-13, checking this took 0.096 ms +2-norm of RHS = 73.8815313543909, which took 0.155 ms + +iter_count = 96, r_2norm = 6.087e-04, tol*||rhs|| = 7.388e-04 + +Anderson update took 24.693 ms, out of which F'*F took 8.116 ms; b-Ax took 53.047 ms, out of which Lap took 49.063 ms +Solving Poisson took 97.666 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.088 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 94815) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.120 ms + +This SCF took 248.746 ms, scf error = 7.503e-02 +------------- +SCF iter 4 +------------- + + Chebfilt 7, in Chebyshev filtering, lambda_cutoff = 0.145277, lowerbound = -0.883749, upperbound = 38.607072 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (9 columns, degree = 17): 97.196 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.851 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.861 ms +rank = 0, finding HY took 4.726 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 1.111 ms +Rank 0, Project_Hamiltonian used 6.732 ms +Total time for projection: 6.734 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.032 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.013 ms +rank = 0, Solve_Generalized_EigenProblem used 0.053 ms + first calculated eigval = -0.856325057084200 + last calculated eigval = 0.037833856684655 +The last 9 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 8): +lambda[ 1] = -0.85632505708420 +lambda[ 2] = -0.45022247324959 +lambda[ 3] = -0.33519312565475 +lambda[ 4] = -0.32188130550067 +lambda[ 5] = -0.14461671121145 +lambda[ 6] = -0.00661784969158 +lambda[ 7] = 0.00966860180270 +lambda[ 8] = 0.02017112220302 +lambda[ 9] = 0.03783385668466 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.056 ms +rank = 0, subspace rotation using ScaLAPACK took 0.953 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.979 ms + +Total time for subspace rotation: 0.980 ms +collect_all_lambda took: 0.003 ms +Calculate Efermi locally took: 0.005 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = -0.305600246756 calculate fermi energy took 0.012 ms +rank = 0, --- Calculate rho: sum over local bands took 0.428 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.001 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.047 ms +rank = 0, Calculating density and magnetization took 105.552 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.087 ms +rank = 0, Transfering density and magnetization took 0.093 ms +Etot = -18.092201573248 +Eband = -3.927243899743 +E1 = 7.568151950945 +E2 = -3.981929832262 +E3 = -5.598481475305 +Exc = -4.848467257529 +Esc = -26.465053673245 +Entropy = -0.000000001244 +dE = 0.000e+00, dEband = 8.478e-02 +rank = 0, Calculating/Estimating energy took 0.753 ms, Etot = -18.092201573, dEtot = 3.397e-03, dEband = 8.478e-02 +Start applying Kerker preconditioner ... +2-norm of RHS = 1.0920832065063, which took 0.119 ms + +iter_count = 30, r_2norm = 2.255e-04, tol*||rhs|| = 3.021e-04 + +Anderson update took 7.708 ms, out of which F'*F took 2.544 ms; b-Ax took 16.637 ms, out of which Lap took 15.380 ms +WARNING: The density after mixing has negative components! +rank = 0, Mixing (+ precond) took 34.609 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -7.99999992781435, int_rho = 7.99999992781429, int_b + int_rho = -5.951e-14, checking this took 0.090 ms +2-norm of RHS = 73.9702410236495, which took 0.118 ms + +iter_count = 84, r_2norm = 5.909e-04, tol*||rhs|| = 7.397e-04 + +Anderson update took 21.632 ms, out of which F'*F took 7.106 ms; b-Ax took 46.694 ms, out of which Lap took 43.159 ms +Solving Poisson took 85.905 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.091 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 94815) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.151 ms + +This SCF took 236.371 ms, scf error = 1.887e-02 +------------- +SCF iter 5 +------------- + + Chebfilt 8, in Chebyshev filtering, lambda_cutoff = 0.137834, lowerbound = -0.856325, upperbound = 38.607072 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (9 columns, degree = 17): 98.961 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.831 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.842 ms +rank = 0, finding HY took 4.783 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 1.151 ms +Rank 0, Project_Hamiltonian used 6.813 ms +Total time for projection: 6.815 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.034 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.013 ms +rank = 0, Solve_Generalized_EigenProblem used 0.053 ms + first calculated eigval = -0.850688237856607 + last calculated eigval = 0.032659012327962 +The last 9 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 8): +lambda[ 1] = -0.85068823785661 +lambda[ 2] = -0.44640955771867 +lambda[ 3] = -0.32993526271335 +lambda[ 4] = -0.31599424488458 +lambda[ 5] = -0.14138339426545 +lambda[ 6] = -0.01092540860662 +lambda[ 7] = 0.00602954188826 +lambda[ 8] = 0.01768013974980 +lambda[ 9] = 0.03265901232796 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.055 ms +rank = 0, subspace rotation using ScaLAPACK took 0.693 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.705 ms + +Total time for subspace rotation: 0.705 ms +collect_all_lambda took: 0.003 ms +Calculate Efermi locally took: 0.005 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = -0.299713186528 calculate fermi energy took 0.012 ms +rank = 0, --- Calculate rho: sum over local bands took 0.346 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.001 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.040 ms +rank = 0, Calculating density and magnetization took 107.009 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.081 ms +rank = 0, Transfering density and magnetization took 0.087 ms +Etot = -18.091791911224 +Eband = -3.886054583536 +E1 = 7.545621751725 +E2 = -3.961161755909 +E3 = -5.610668390314 +Exc = -4.858135551147 +Esc = -26.465053673245 +Entropy = -0.000000001244 +dE = 0.000e+00, dEband = 1.373e-02 +rank = 0, Calculating/Estimating energy took 0.587 ms, Etot = -18.091791911, dEtot = 1.366e-04, dEband = 1.373e-02 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.1884435189242, which took 0.119 ms + +iter_count = 36, r_2norm = 3.741e-05, tol*||rhs|| = 5.213e-05 + +Anderson update took 9.369 ms, out of which F'*F took 3.034 ms; b-Ax took 19.844 ms, out of which Lap took 18.308 ms +WARNING: The density after mixing has negative components! +rank = 0, Mixing (+ precond) took 40.724 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -7.99999992781435, int_rho = 7.99999992781432, int_b + int_rho = -2.842e-14, checking this took 0.127 ms +2-norm of RHS = 74.0726269189229, which took 0.131 ms + +iter_count = 84, r_2norm = 6.911e-04, tol*||rhs|| = 7.407e-04 + +Anderson update took 21.495 ms, out of which F'*F took 7.218 ms; b-Ax took 46.469 ms, out of which Lap took 42.984 ms +Solving Poisson took 85.722 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.091 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 94815) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.120 ms + +This SCF took 243.280 ms, scf error = 9.052e-03 +------------- +SCF iter 6 +------------- + + Chebfilt 9, in Chebyshev filtering, lambda_cutoff = 0.132659, lowerbound = -0.850688, upperbound = 38.607072 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (9 columns, degree = 17): 98.885 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 1.017 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 1.030 ms +rank = 0, finding HY took 4.896 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 1.152 ms +Rank 0, Project_Hamiltonian used 7.115 ms +Total time for projection: 7.117 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.031 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.013 ms +rank = 0, Solve_Generalized_EigenProblem used 0.052 ms + first calculated eigval = -0.849325258636539 + last calculated eigval = 0.027869161557691 +The last 9 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 8): +lambda[ 1] = -0.84932525863654 +lambda[ 2] = -0.44484570334574 +lambda[ 3] = -0.32896862816475 +lambda[ 4] = -0.31558444638683 +lambda[ 5] = -0.14009072274805 +lambda[ 6] = -0.01424514053386 +lambda[ 7] = 0.00393754177010 +lambda[ 8] = 0.01649498453746 +lambda[ 9] = 0.02786916155769 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.055 ms +rank = 0, subspace rotation using ScaLAPACK took 0.873 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.888 ms + +Total time for subspace rotation: 0.889 ms +collect_all_lambda took: 0.004 ms +Calculate Efermi locally took: 0.005 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = -0.299303387703 calculate fermi energy took 0.013 ms +rank = 0, --- Calculate rho: sum over local bands took 0.609 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.002 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.074 ms +rank = 0, Calculating density and magnetization took 107.734 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.084 ms +rank = 0, Transfering density and magnetization took 0.089 ms +Etot = -18.091595672352 +Eband = -3.877448050287 +E1 = 7.546386128619 +E2 = -3.951310193035 +E3 = -5.612962199681 +Exc = -4.859752468911 +Esc = -26.465053673245 +Entropy = -0.000000001244 +dE = 0.000e+00, dEband = 2.869e-03 +rank = 0, Calculating/Estimating energy took 0.733 ms, Etot = -18.091595672, dEtot = 6.541e-05, dEband = 2.869e-03 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0878986908163, which took 0.119 ms + +iter_count = 36, r_2norm = 1.228e-05, tol*||rhs|| = 2.432e-05 + +Anderson update took 9.358 ms, out of which F'*F took 3.065 ms; b-Ax took 20.083 ms, out of which Lap took 18.568 ms +WARNING: The density after mixing has negative components! +rank = 0, Mixing (+ precond) took 40.860 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -7.99999992781435, int_rho = 7.99999992781422, int_b + int_rho = -1.323e-13, checking this took 0.140 ms +2-norm of RHS = 74.0714607982847, which took 0.128 ms + +iter_count = 78, r_2norm = 5.755e-04, tol*||rhs|| = 7.407e-04 + +Anderson update took 20.316 ms, out of which F'*F took 6.653 ms; b-Ax took 43.290 ms, out of which Lap took 40.058 ms +Solving Poisson took 80.217 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.090 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 94815) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.128 ms + +This SCF took 238.974 ms, scf error = 2.729e-03 +------------- +SCF iter 7 +------------- + + Chebfilt 10, in Chebyshev filtering, lambda_cutoff = 0.127869, lowerbound = -0.849325, upperbound = 38.607072 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (9 columns, degree = 17): 97.429 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.897 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.907 ms +rank = 0, finding HY took 4.722 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 1.083 ms +Rank 0, Project_Hamiltonian used 6.750 ms +Total time for projection: 6.752 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.029 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.014 ms +rank = 0, Solve_Generalized_EigenProblem used 0.090 ms + first calculated eigval = -0.848679601939213 + last calculated eigval = 0.023996307360010 +The last 9 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 8): +lambda[ 1] = -0.84867960193921 +lambda[ 2] = -0.44435123803456 +lambda[ 3] = -0.32854068395572 +lambda[ 4] = -0.31519637557233 +lambda[ 5] = -0.13963456899893 +lambda[ 6] = -0.01622816375602 +lambda[ 7] = 0.00332090946262 +lambda[ 8] = 0.01572156605779 +lambda[ 9] = 0.02399630736001 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.093 ms +rank = 0, subspace rotation using ScaLAPACK took 0.883 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.896 ms + +Total time for subspace rotation: 0.897 ms +collect_all_lambda took: 0.003 ms +Calculate Efermi locally took: 0.004 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = -0.298915316865 calculate fermi energy took 0.010 ms +rank = 0, --- Calculate rho: sum over local bands took 0.543 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.001 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.047 ms +rank = 0, Calculating density and magnetization took 105.871 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.089 ms +rank = 0, Transfering density and magnetization took 0.094 ms +Etot = -18.091620722268 +Eband = -3.873535776251 +E1 = 7.545071277103 +E2 = -3.948691045820 +E3 = -5.613006926193 +Exc = -4.859800520646 +Esc = -26.465053673245 +Entropy = -0.000000001244 +dE = 0.000e+00, dEband = 1.304e-03 +rank = 0, Calculating/Estimating energy took 0.746 ms, Etot = -18.091620722, dEtot = 8.350e-06, dEband = 1.304e-03 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0430165836592, which took 0.218 ms + +iter_count = 36, r_2norm = 7.564e-06, tol*||rhs|| = 1.190e-05 + +Anderson update took 9.594 ms, out of which F'*F took 3.143 ms; b-Ax took 20.291 ms, out of which Lap took 18.727 ms +WARNING: The density after mixing has negative components! +rank = 0, Mixing (+ precond) took 41.442 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -7.99999992781435, int_rho = 7.99999992781428, int_b + int_rho = -7.461e-14, checking this took 0.096 ms +2-norm of RHS = 74.0746601535421, which took 0.194 ms + +iter_count = 84, r_2norm = 6.756e-04, tol*||rhs|| = 7.407e-04 + +Anderson update took 21.822 ms, out of which F'*F took 7.226 ms; b-Ax took 47.247 ms, out of which Lap took 43.599 ms +Solving Poisson took 87.535 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.091 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 94815) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.146 ms + +This SCF took 245.084 ms, scf error = 2.668e-03 +------------- +SCF iter 8 +------------- + + Chebfilt 11, in Chebyshev filtering, lambda_cutoff = 0.123996, lowerbound = -0.848680, upperbound = 38.607072 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (9 columns, degree = 17): 97.300 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.872 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.883 ms +rank = 0, finding HY took 4.719 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 1.165 ms +Rank 0, Project_Hamiltonian used 6.807 ms +Total time for projection: 6.809 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.034 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.014 ms +rank = 0, Solve_Generalized_EigenProblem used 0.065 ms + first calculated eigval = -0.847175607179629 + last calculated eigval = 0.020795376565084 +The last 9 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 8): +lambda[ 1] = -0.84717560717963 +lambda[ 2] = -0.44277698753097 +lambda[ 3] = -0.32713369776110 +lambda[ 4] = -0.31363973513448 +lambda[ 5] = -0.13830688913125 +lambda[ 6] = -0.01809801504577 +lambda[ 7] = 0.00441127605002 +lambda[ 8] = 0.01480677493053 +lambda[ 9] = 0.02079537656508 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.074 ms +rank = 0, subspace rotation using ScaLAPACK took 0.993 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 1.008 ms + +Total time for subspace rotation: 1.008 ms +collect_all_lambda took: 0.003 ms +Calculate Efermi locally took: 0.005 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = -0.297358676534 calculate fermi energy took 0.031 ms +rank = 0, --- Calculate rho: sum over local bands took 0.430 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.002 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.043 ms +rank = 0, Calculating density and magnetization took 105.765 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.133 ms +rank = 0, Transfering density and magnetization took 0.142 ms +Etot = -18.091645088907 +Eband = -3.861452032572 +E1 = 7.539149732428 +E2 = -3.942049996863 +E3 = -5.615140841516 +Exc = -4.861479952654 +Esc = -26.465053673245 +Entropy = -0.000000001244 +dE = 0.000e+00, dEband = 4.028e-03 +rank = 0, Calculating/Estimating energy took 0.758 ms, Etot = -18.091645089, dEtot = 8.122e-06, dEband = 4.028e-03 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0327918980494, which took 0.122 ms + +iter_count = 36, r_2norm = 5.332e-06, tol*||rhs|| = 9.072e-06 + +Anderson update took 9.261 ms, out of which F'*F took 3.036 ms; b-Ax took 19.800 ms, out of which Lap took 18.289 ms +WARNING: The density after mixing has negative components! +rank = 0, Mixing (+ precond) took 40.659 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -7.99999992781435, int_rho = 7.99999992781430, int_b + int_rho = -4.885e-14, checking this took 0.096 ms +2-norm of RHS = 74.0765215290119, which took 0.170 ms + +iter_count = 78, r_2norm = 5.638e-04, tol*||rhs|| = 7.408e-04 + +Anderson update took 20.294 ms, out of which F'*F took 6.685 ms; b-Ax took 43.196 ms, out of which Lap took 39.888 ms +Solving Poisson took 80.170 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.098 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 94815) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.136 ms + +This SCF took 236.835 ms, scf error = 2.218e-03 +------------- +SCF iter 9 +------------- + + Chebfilt 12, in Chebyshev filtering, lambda_cutoff = 0.120795, lowerbound = -0.847176, upperbound = 38.607072 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (9 columns, degree = 17): 98.069 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.878 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.888 ms +rank = 0, finding HY took 4.871 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 1.140 ms +Rank 0, Project_Hamiltonian used 6.935 ms +Total time for projection: 6.937 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.035 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.014 ms +rank = 0, Solve_Generalized_EigenProblem used 0.083 ms + first calculated eigval = -0.845990164186392 + last calculated eigval = 0.019438232355326 +The last 9 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 8): +lambda[ 1] = -0.84599016418639 +lambda[ 2] = -0.44168204671687 +lambda[ 3] = -0.32601103916206 +lambda[ 4] = -0.31239483687474 +lambda[ 5] = -0.13710898538765 +lambda[ 6] = -0.01846849454166 +lambda[ 7] = 0.00713007400129 +lambda[ 8] = 0.01445061408145 +lambda[ 9] = 0.01943823235533 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.086 ms +rank = 0, subspace rotation using ScaLAPACK took 0.971 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 1.000 ms + +Total time for subspace rotation: 1.001 ms +collect_all_lambda took: 0.004 ms +Calculate Efermi locally took: 0.006 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = -0.296113778354 calculate fermi energy took 0.021 ms +rank = 0, --- Calculate rho: sum over local bands took 0.500 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.003 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.043 ms +rank = 0, Calculating density and magnetization took 106.739 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.172 ms +rank = 0, Transfering density and magnetization took 0.180 ms +Etot = -18.091694347041 +Eband = -3.852156151330 +E1 = 7.534087568188 +E2 = -3.937405632126 +E3 = -5.616944735999 +Exc = -4.862922457536 +Esc = -26.465053673245 +Entropy = -0.000000001244 +dE = 0.000e+00, dEband = 3.099e-03 +rank = 0, Calculating/Estimating energy took 0.752 ms, Etot = -18.091694347, dEtot = 1.642e-05, dEband = 3.099e-03 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0209674453970, which took 0.119 ms + +iter_count = 36, r_2norm = 3.466e-06, tol*||rhs|| = 5.801e-06 + +Anderson update took 9.205 ms, out of which F'*F took 3.073 ms; b-Ax took 19.988 ms, out of which Lap took 18.450 ms +WARNING: The density after mixing has negative components! +rank = 0, Mixing (+ precond) took 40.847 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -7.99999992781435, int_rho = 7.99999992781439, int_b + int_rho = 3.908e-14, checking this took 0.139 ms +2-norm of RHS = 74.0866426758939, which took 0.171 ms + +iter_count = 72, r_2norm = 5.600e-04, tol*||rhs|| = 7.409e-04 + +Anderson update took 18.518 ms, out of which F'*F took 6.083 ms; b-Ax took 39.770 ms, out of which Lap took 36.753 ms +Solving Poisson took 73.808 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.091 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 94815) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.124 ms + +This SCF took 231.624 ms, scf error = 1.691e-03 +------------- +SCF iter 10 +------------- + + Chebfilt 13, in Chebyshev filtering, lambda_cutoff = 0.119438, lowerbound = -0.845990, upperbound = 38.607072 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (9 columns, degree = 17): 98.173 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 1.022 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 1.033 ms +rank = 0, finding HY took 4.790 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 1.089 ms +Rank 0, Project_Hamiltonian used 6.948 ms +Total time for projection: 6.951 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.035 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.014 ms +rank = 0, Solve_Generalized_EigenProblem used 0.066 ms + first calculated eigval = -0.846100050097463 + last calculated eigval = 0.019204977740887 +The last 9 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 8): +lambda[ 1] = -0.84610005009746 +lambda[ 2] = -0.44171884788796 +lambda[ 3] = -0.32612447715748 +lambda[ 4] = -0.31264960300145 +lambda[ 5] = -0.13659034433608 +lambda[ 6] = -0.01826655276895 +lambda[ 7] = 0.00993332444607 +lambda[ 8] = 0.01480160056991 +lambda[ 9] = 0.01920497774089 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.069 ms +rank = 0, subspace rotation using ScaLAPACK took 0.875 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.892 ms + +Total time for subspace rotation: 0.893 ms +collect_all_lambda took: 0.004 ms +Calculate Efermi locally took: 0.006 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = -0.296368544383 calculate fermi energy took 0.014 ms +rank = 0, --- Calculate rho: sum over local bands took 0.480 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.002 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.097 ms +rank = 0, Calculating density and magnetization took 106.764 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.094 ms +rank = 0, Transfering density and magnetization took 0.100 ms +Etot = -18.091702761458 +Eband = -3.853185933720 +E1 = 7.535687749528 +E2 = -3.936982742687 +E3 = -5.616148906786 +Exc = -4.862282552250 +Esc = -26.465053673245 +Entropy = -0.000000001244 +dE = 0.000e+00, dEband = 3.433e-04 +rank = 0, Calculating/Estimating energy took 0.759 ms, Etot = -18.091702761, dEtot = 2.805e-06, dEband = 3.433e-04 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0201128324301, which took 0.128 ms + +iter_count = 36, r_2norm = 3.726e-06, tol*||rhs|| = 5.564e-06 + +Anderson update took 9.273 ms, out of which F'*F took 3.046 ms; b-Ax took 19.826 ms, out of which Lap took 18.320 ms +WARNING: The density after mixing has negative components! +rank = 0, Mixing (+ precond) took 40.681 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -7.99999992781435, int_rho = 7.99999992781432, int_b + int_rho = -3.286e-14, checking this took 0.096 ms +2-norm of RHS = 74.0894368254671, which took 0.171 ms + +iter_count = 18, r_2norm = 6.696e-04, tol*||rhs|| = 7.409e-04 + +Anderson update took 4.962 ms, out of which F'*F took 1.520 ms; b-Ax took 10.088 ms, out of which Lap took 9.338 ms +Solving Poisson took 20.568 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.092 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 94815) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.130 ms + +This SCF took 178.094 ms, scf error = 2.620e-03 +------------- +SCF iter 11 +------------- + + Chebfilt 14, in Chebyshev filtering, lambda_cutoff = 0.119205, lowerbound = -0.846100, upperbound = 38.607072 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (9 columns, degree = 17): 97.603 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.863 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.873 ms +rank = 0, finding HY took 4.731 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 1.081 ms +Rank 0, Project_Hamiltonian used 6.713 ms +Total time for projection: 6.716 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.030 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.011 ms +rank = 0, Solve_Generalized_EigenProblem used 0.062 ms + first calculated eigval = -0.846248265270705 + last calculated eigval = 0.018516085969799 +The last 9 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 8): +lambda[ 1] = -0.84624826527070 +lambda[ 2] = -0.44184582759053 +lambda[ 3] = -0.32626139656819 +lambda[ 4] = -0.31282959658348 +lambda[ 5] = -0.13661614264433 +lambda[ 6] = -0.01843950975678 +lambda[ 7] = 0.00963187162076 +lambda[ 8] = 0.01455654341724 +lambda[ 9] = 0.01851608596980 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.066 ms +rank = 0, subspace rotation using ScaLAPACK took 0.895 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.916 ms + +Total time for subspace rotation: 0.917 ms +collect_all_lambda took: 0.004 ms +Calculate Efermi locally took: 0.006 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = -0.296548537933 calculate fermi energy took 0.013 ms +rank = 0, --- Calculate rho: sum over local bands took 0.595 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.001 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.041 ms +rank = 0, Calculating density and magnetization took 106.090 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.089 ms +rank = 0, Transfering density and magnetization took 0.095 ms +Etot = -18.091707246635 +Eband = -3.854370149444 +E1 = 7.536571076002 +E2 = -3.937356037303 +E3 = -5.615819163689 +Exc = -4.862029699696 +Esc = -26.465053673245 +Entropy = -0.000000001244 +dE = 0.000e+00, dEband = 3.947e-04 +rank = 0, Calculating/Estimating energy took 0.748 ms, Etot = -18.091707247, dEtot = 1.495e-06, dEband = 3.947e-04 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0192485157662, which took 0.119 ms + +iter_count = 36, r_2norm = 2.722e-06, tol*||rhs|| = 5.325e-06 + +Anderson update took 9.251 ms, out of which F'*F took 3.049 ms; b-Ax took 19.919 ms, out of which Lap took 18.401 ms +WARNING: The density after mixing has negative components! +rank = 0, Mixing (+ precond) took 40.633 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -7.99999992781435, int_rho = 7.99999992781439, int_b + int_rho = 4.441e-14, checking this took 0.183 ms +2-norm of RHS = 74.0988742720897, which took 0.130 ms + +iter_count = 54, r_2norm = 6.639e-04, tol*||rhs|| = 7.410e-04 + +Anderson update took 13.862 ms, out of which F'*F took 4.670 ms; b-Ax took 30.157 ms, out of which Lap took 27.840 ms +Solving Poisson took 56.324 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.086 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 94815) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.124 ms + +This SCF took 213.231 ms, scf error = 2.936e-03 +------------- +SCF iter 12 +------------- + + Chebfilt 15, in Chebyshev filtering, lambda_cutoff = 0.118516, lowerbound = -0.846248, upperbound = 38.607072 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (9 columns, degree = 17): 97.308 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.901 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.912 ms +rank = 0, finding HY took 4.749 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 1.089 ms +Rank 0, Project_Hamiltonian used 6.784 ms +Total time for projection: 6.786 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.029 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.012 ms +rank = 0, Solve_Generalized_EigenProblem used 0.049 ms + first calculated eigval = -0.846082610301507 + last calculated eigval = 0.018727431219984 +The last 9 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 8): +lambda[ 1] = -0.84608261030151 +lambda[ 2] = -0.44165932935433 +lambda[ 3] = -0.32614367270441 +lambda[ 4] = -0.31283810905766 +lambda[ 5] = -0.13649309068708 +lambda[ 6] = -0.01784182569054 +lambda[ 7] = 0.01082554374133 +lambda[ 8] = 0.01496817521240 +lambda[ 9] = 0.01872743121998 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.052 ms +rank = 0, subspace rotation using ScaLAPACK took 0.893 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.907 ms + +Total time for subspace rotation: 0.908 ms +collect_all_lambda took: 0.003 ms +Calculate Efermi locally took: 0.005 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = -0.296557050312 calculate fermi energy took 0.018 ms +rank = 0, --- Calculate rho: sum over local bands took 0.441 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.002 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.042 ms +rank = 0, Calculating density and magnetization took 105.674 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.085 ms +rank = 0, Transfering density and magnetization took 0.091 ms +Etot = -18.091770209338 +Eband = -3.853447420253 +E1 = 7.536801289124 +E2 = -3.936185393493 +E3 = -5.615535220539 +Exc = -4.861791017751 +Esc = -26.465053673245 +Entropy = -0.000000001244 +dE = 0.000e+00, dEband = 3.076e-04 +rank = 0, Calculating/Estimating energy took 0.590 ms, Etot = -18.091770209, dEtot = 2.099e-05, dEband = 3.076e-04 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0275053356813, which took 0.158 ms + +iter_count = 36, r_2norm = 2.201e-06, tol*||rhs|| = 7.609e-06 + +Anderson update took 9.314 ms, out of which F'*F took 3.100 ms; b-Ax took 19.974 ms, out of which Lap took 18.480 ms +WARNING: The density after mixing has negative components! +rank = 0, Mixing (+ precond) took 40.473 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -7.99999992781435, int_rho = 7.99999992781438, int_b + int_rho = 3.109e-14, checking this took 0.095 ms +2-norm of RHS = 74.1041257703600, which took 0.146 ms + +iter_count = 54, r_2norm = 6.570e-04, tol*||rhs|| = 7.410e-04 + +Anderson update took 13.895 ms, out of which F'*F took 4.571 ms; b-Ax took 30.123 ms, out of which Lap took 27.875 ms +Solving Poisson took 56.138 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.086 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 94815) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.121 ms + +This SCF took 212.209 ms, scf error = 3.748e-03 +------------- +SCF iter 13 +------------- + + Chebfilt 16, in Chebyshev filtering, lambda_cutoff = 0.118727, lowerbound = -0.846083, upperbound = 38.607072 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (9 columns, degree = 17): 97.196 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.829 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.839 ms +rank = 0, finding HY took 4.840 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 1.089 ms +Rank 0, Project_Hamiltonian used 6.805 ms +Total time for projection: 6.809 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.029 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.013 ms +rank = 0, Solve_Generalized_EigenProblem used 0.049 ms + first calculated eigval = -0.845614562097823 + last calculated eigval = 0.019468976858291 +The last 9 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 8): +lambda[ 1] = -0.84561456209782 +lambda[ 2] = -0.44123368792950 +lambda[ 3] = -0.32572524242099 +lambda[ 4] = -0.31245754694058 +lambda[ 5] = -0.13619106714465 +lambda[ 6] = -0.01689208687116 +lambda[ 7] = 0.01212753931706 +lambda[ 8] = 0.01557817627310 +lambda[ 9] = 0.01946897685829 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.052 ms +rank = 0, subspace rotation using ScaLAPACK took 0.917 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.931 ms + +Total time for subspace rotation: 0.932 ms +collect_all_lambda took: 0.002 ms +Calculate Efermi locally took: 0.004 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = -0.296176488160 calculate fermi energy took 0.010 ms +rank = 0, --- Calculate rho: sum over local bands took 0.490 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.001 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.043 ms +rank = 0, Calculating density and magnetization took 105.667 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.117 ms +rank = 0, Transfering density and magnetization took 0.127 ms +Etot = -18.091811481638 +Eband = -3.850062056223 +E1 = 7.535394060932 +E2 = -3.934136560768 +E3 = -5.615666856250 +Exc = -4.861893228877 +Esc = -26.465053673245 +Entropy = -0.000000001244 +dE = 0.000e+00, dEband = 1.128e-03 +rank = 0, Calculating/Estimating energy took 0.746 ms, Etot = -18.091811482, dEtot = 1.376e-05, dEband = 1.128e-03 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0116374418737, which took 0.119 ms + +iter_count = 36, r_2norm = 1.762e-06, tol*||rhs|| = 3.219e-06 + +Anderson update took 9.265 ms, out of which F'*F took 3.034 ms; b-Ax took 19.833 ms, out of which Lap took 18.340 ms +WARNING: The density after mixing has negative components! +rank = 0, Mixing (+ precond) took 40.990 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -7.99999992781435, int_rho = 7.99999992781439, int_b + int_rho = 3.642e-14, checking this took 0.097 ms +2-norm of RHS = 74.1002174516864, which took 0.180 ms + +iter_count = 66, r_2norm = 6.259e-04, tol*||rhs|| = 7.410e-04 + +Anderson update took 17.009 ms, out of which F'*F took 5.649 ms; b-Ax took 36.615 ms, out of which Lap took 33.841 ms +Solving Poisson took 68.154 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.204 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 94815) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.251 ms + +This SCF took 225.684 ms, scf error = 3.957e-03 +------------- +SCF iter 14 +------------- + + Chebfilt 17, in Chebyshev filtering, lambda_cutoff = 0.119469, lowerbound = -0.845615, upperbound = 38.607072 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (9 columns, degree = 17): 98.035 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.916 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.929 ms +rank = 0, finding HY took 4.791 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 1.078 ms +Rank 0, Project_Hamiltonian used 6.836 ms +Total time for projection: 6.838 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.032 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.012 ms +rank = 0, Solve_Generalized_EigenProblem used 0.052 ms + first calculated eigval = -0.843934163973814 + last calculated eigval = 0.021576913525931 +The last 9 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 8): +lambda[ 1] = -0.84393416397381 +lambda[ 2] = -0.43967708775510 +lambda[ 3] = -0.32413726557308 +lambda[ 4] = -0.31072642749334 +lambda[ 5] = -0.13508813146147 +lambda[ 6] = -0.01460272429584 +lambda[ 7] = 0.01443634162538 +lambda[ 8] = 0.01722933339310 +lambda[ 9] = 0.02157691352593 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.055 ms +rank = 0, subspace rotation using ScaLAPACK took 0.805 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.818 ms + +Total time for subspace rotation: 0.819 ms +collect_all_lambda took: 0.003 ms +Calculate Efermi locally took: 0.004 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = -0.294445368833 calculate fermi energy took 0.010 ms +rank = 0, --- Calculate rho: sum over local bands took 0.498 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.002 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.046 ms +rank = 0, Calculating density and magnetization took 106.509 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.080 ms +rank = 0, Transfering density and magnetization took 0.088 ms +Etot = -18.091844642985 +Eband = -3.836949867161 +E1 = 7.527910057642 +E2 = -3.928032257395 +E3 = -5.617686811666 +Exc = -4.863470228038 +Esc = -26.465053673245 +Entropy = -0.000000001244 +dE = 0.000e+00, dEband = 4.371e-03 +rank = 0, Calculating/Estimating energy took 0.774 ms, Etot = -18.091844643, dEtot = 1.105e-05, dEband = 4.371e-03 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0104028940589, which took 0.123 ms + +iter_count = 36, r_2norm = 1.412e-06, tol*||rhs|| = 2.878e-06 + +Anderson update took 9.236 ms, out of which F'*F took 3.031 ms; b-Ax took 19.870 ms, out of which Lap took 18.382 ms +WARNING: The density after mixing has negative components! +rank = 0, Mixing (+ precond) took 40.710 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -7.99999992781435, int_rho = 7.99999992781435, int_b + int_rho = 5.329e-15, checking this took 0.097 ms +2-norm of RHS = 74.0961632251217, which took 0.156 ms + +iter_count = 60, r_2norm = 6.855e-04, tol*||rhs|| = 7.410e-04 + +Anderson update took 15.375 ms, out of which F'*F took 5.104 ms; b-Ax took 33.190 ms, out of which Lap took 30.630 ms +Solving Poisson took 61.851 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.087 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 94815) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.118 ms + +This SCF took 219.293 ms, scf error = 2.907e-03 +------------- +SCF iter 15 +------------- + + Chebfilt 18, in Chebyshev filtering, lambda_cutoff = 0.121577, lowerbound = -0.843934, upperbound = 38.607072 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (9 columns, degree = 17): 98.328 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.847 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.856 ms +rank = 0, finding HY took 4.724 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 1.148 ms +Rank 0, Project_Hamiltonian used 6.764 ms +Total time for projection: 6.766 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.032 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.012 ms +rank = 0, Solve_Generalized_EigenProblem used 0.122 ms + first calculated eigval = -0.842640904992243 + last calculated eigval = 0.023580490901459 +The last 9 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 8): +lambda[ 1] = -0.84264090499224 +lambda[ 2] = -0.43846048776555 +lambda[ 3] = -0.32289470890811 +lambda[ 4] = -0.30936742054120 +lambda[ 5] = -0.13425888782930 +lambda[ 6] = -0.01199085443976 +lambda[ 7] = 0.01554873905441 +lambda[ 8] = 0.01890072944003 +lambda[ 9] = 0.02358049090146 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.127 ms +rank = 0, subspace rotation using ScaLAPACK took 0.901 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.936 ms + +Total time for subspace rotation: 0.937 ms +collect_all_lambda took: 0.003 ms +Calculate Efermi locally took: 0.004 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = -0.293086361964 calculate fermi energy took 0.035 ms +rank = 0, --- Calculate rho: sum over local bands took 0.464 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.002 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.042 ms +rank = 0, Calculating density and magnetization took 106.765 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.084 ms +rank = 0, Transfering density and magnetization took 0.089 ms +Etot = -18.091893627433 +Eband = -3.826727022082 +E1 = 7.522085202789 +E2 = -3.923251673900 +E3 = -5.619208248380 +Exc = -4.864658055932 +Esc = -26.465053673245 +Entropy = -0.000000001244 +dE = 0.000e+00, dEband = 3.408e-03 +rank = 0, Calculating/Estimating energy took 0.766 ms, Etot = -18.091893627, dEtot = 1.633e-05, dEband = 3.408e-03 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0069307662106, which took 0.119 ms + +iter_count = 36, r_2norm = 1.088e-06, tol*||rhs|| = 1.917e-06 + +Anderson update took 9.555 ms, out of which F'*F took 3.033 ms; b-Ax took 19.859 ms, out of which Lap took 18.344 ms +WARNING: The density after mixing has negative components! +rank = 0, Mixing (+ precond) took 41.191 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -7.99999992781435, int_rho = 7.99999992781437, int_b + int_rho = 2.487e-14, checking this took 0.096 ms +2-norm of RHS = 74.1004125959600, which took 0.185 ms + +iter_count = 48, r_2norm = 5.859e-04, tol*||rhs|| = 7.410e-04 + +Anderson update took 12.652 ms, out of which F'*F took 4.078 ms; b-Ax took 26.832 ms, out of which Lap took 24.772 ms +Solving Poisson took 50.577 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.088 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 94815) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.121 ms + +This SCF took 208.830 ms, scf error = 2.023e-03 +------------- +SCF iter 16 +------------- + + Chebfilt 19, in Chebyshev filtering, lambda_cutoff = 0.123580, lowerbound = -0.842641, upperbound = 38.607072 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (9 columns, degree = 17): 97.341 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.913 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.923 ms +rank = 0, finding HY took 4.739 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 1.055 ms +Rank 0, Project_Hamiltonian used 6.750 ms +Total time for projection: 6.753 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.030 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.011 ms +rank = 0, Solve_Generalized_EigenProblem used 0.049 ms + first calculated eigval = -0.842636524021924 + last calculated eigval = 0.024788901855697 +The last 9 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 8): +lambda[ 1] = -0.84263652402192 +lambda[ 2] = -0.43841400219058 +lambda[ 3] = -0.32288820586490 +lambda[ 4] = -0.30940820052981 +lambda[ 5] = -0.13441307466988 +lambda[ 6] = -0.00995040633540 +lambda[ 7] = 0.01573841864786 +lambda[ 8] = 0.01947270194124 +lambda[ 9] = 0.02478890185570 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.052 ms +rank = 0, subspace rotation using ScaLAPACK took 0.965 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.979 ms + +Total time for subspace rotation: 0.980 ms +collect_all_lambda took: 0.002 ms +Calculate Efermi locally took: 0.004 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = -0.293127141914 calculate fermi energy took 0.010 ms +rank = 0, --- Calculate rho: sum over local bands took 0.473 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.001 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.043 ms +rank = 0, Calculating density and magnetization took 105.748 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.084 ms +rank = 0, Transfering density and magnetization took 0.092 ms +Etot = -18.091936783834 +Eband = -3.826693842880 +E1 = 7.522561866514 +E2 = -3.922808899423 +E3 = -5.618743110854 +Exc = -4.864303143257 +Esc = -26.465053673245 +Entropy = -0.000000001244 +dE = 0.000e+00, dEband = 1.106e-05 +rank = 0, Calculating/Estimating energy took 0.889 ms, Etot = -18.091936784, dEtot = 1.439e-05, dEband = 1.106e-05 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0083700434576, which took 0.124 ms + +iter_count = 36, r_2norm = 9.679e-07, tol*||rhs|| = 2.316e-06 + +Anderson update took 9.541 ms, out of which F'*F took 3.139 ms; b-Ax took 20.571 ms, out of which Lap took 19.015 ms +WARNING: The density after mixing has negative components! +rank = 0, Mixing (+ precond) took 41.709 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -7.99999992781435, int_rho = 7.99999992781434, int_b + int_rho = -1.155e-14, checking this took 0.162 ms +2-norm of RHS = 74.1027919739378, which took 0.214 ms + +iter_count = 24, r_2norm = 5.546e-04, tol*||rhs|| = 7.410e-04 + +Anderson update took 6.651 ms, out of which F'*F took 2.140 ms; b-Ax took 13.758 ms, out of which Lap took 12.693 ms +Solving Poisson took 27.717 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.145 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 94815) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.204 ms + +This SCF took 186.289 ms, scf error = 2.393e-03 +------------- +SCF iter 17 +------------- + + Chebfilt 20, in Chebyshev filtering, lambda_cutoff = 0.124789, lowerbound = -0.842637, upperbound = 38.607072 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (9 columns, degree = 17): 104.391 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 1.050 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 1.065 ms +rank = 0, finding HY took 4.904 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 1.208 ms +Rank 0, Project_Hamiltonian used 7.229 ms +Total time for projection: 7.231 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.039 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.014 ms +rank = 0, Solve_Generalized_EigenProblem used 0.060 ms + first calculated eigval = -0.842874694858094 + last calculated eigval = 0.023981554463966 +The last 9 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 8): +lambda[ 1] = -0.84287469485809 +lambda[ 2] = -0.43862293698695 +lambda[ 3] = -0.32310950804464 +lambda[ 4] = -0.30966333885844 +lambda[ 5] = -0.13465923972238 +lambda[ 6] = -0.01050522106976 +lambda[ 7] = 0.01455689356829 +lambda[ 8] = 0.01864112250278 +lambda[ 9] = 0.02398155446397 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.064 ms +rank = 0, subspace rotation using ScaLAPACK took 1.014 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 1.035 ms + +Total time for subspace rotation: 1.036 ms +collect_all_lambda took: 0.005 ms +Calculate Efermi locally took: 0.006 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = -0.293382280219 calculate fermi energy took 0.015 ms +rank = 0, --- Calculate rho: sum over local bands took 0.504 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.002 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.048 ms +rank = 0, Calculating density and magnetization took 113.381 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.140 ms +rank = 0, Transfering density and magnetization took 0.155 ms +Etot = -18.091940915556 +Eband = -3.828540935143 +E1 = 7.523775597406 +E2 = -3.923539422293 +E3 = -5.618266739787 +Exc = -4.863928065411 +Esc = -26.465053673245 +Entropy = -0.000000001244 +dE = 0.000e+00, dEband = 6.157e-04 +rank = 0, Calculating/Estimating energy took 0.812 ms, Etot = -18.091940916, dEtot = 1.377e-06, dEband = 6.157e-04 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0067334953805, which took 0.161 ms + +iter_count = 36, r_2norm = 8.958e-07, tol*||rhs|| = 1.863e-06 + +Anderson update took 11.062 ms, out of which F'*F took 3.333 ms; b-Ax took 22.092 ms, out of which Lap took 20.374 ms +WARNING: The density after mixing has negative components! +rank = 0, Mixing (+ precond) took 46.061 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -7.99999992781435, int_rho = 7.99999992781413, int_b + int_rho = -2.176e-13, checking this took 0.139 ms +2-norm of RHS = 74.0992281454107, which took 0.192 ms + +iter_count = 42, r_2norm = 6.714e-04, tol*||rhs|| = 7.410e-04 + +Anderson update took 10.961 ms, out of which F'*F took 3.566 ms; b-Ax took 23.365 ms, out of which Lap took 21.602 ms +Solving Poisson took 44.428 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.096 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 94815) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.123 ms + +This SCF took 214.253 ms, scf error = 2.634e-03 +------------- +SCF iter 18 +------------- + + Chebfilt 21, in Chebyshev filtering, lambda_cutoff = 0.123982, lowerbound = -0.842875, upperbound = 38.607072 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (9 columns, degree = 17): 97.709 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.900 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.913 ms +rank = 0, finding HY took 4.800 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 1.069 ms +Rank 0, Project_Hamiltonian used 6.819 ms +Total time for projection: 6.821 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.034 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.017 ms +rank = 0, Solve_Generalized_EigenProblem used 0.068 ms + first calculated eigval = -0.842331897800665 + last calculated eigval = 0.025249053892159 +The last 9 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 8): +lambda[ 1] = -0.84233189780067 +lambda[ 2] = -0.43812304205994 +lambda[ 3] = -0.32259115639704 +lambda[ 4] = -0.30907194798080 +lambda[ 5] = -0.13412962092035 +lambda[ 6] = -0.00924825655289 +lambda[ 7] = 0.01642280120815 +lambda[ 8] = 0.02034387415632 +lambda[ 9] = 0.02524905389216 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.071 ms +rank = 0, subspace rotation using ScaLAPACK took 0.888 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.903 ms + +Total time for subspace rotation: 0.904 ms +collect_all_lambda took: 0.004 ms +Calculate Efermi locally took: 0.005 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = -0.292790889389 calculate fermi energy took 0.021 ms +rank = 0, --- Calculate rho: sum over local bands took 0.467 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.001 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.042 ms +rank = 0, Calculating density and magnetization took 106.128 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.132 ms +rank = 0, Transfering density and magnetization took 0.139 ms +Etot = -18.091937447601 +Eband = -3.824236066166 +E1 = 7.521137165238 +E2 = -3.921683447119 +E3 = -5.619148517496 +Exc = -4.864616836799 +Esc = -26.465053673245 +Entropy = -0.000000001244 +dE = 0.000e+00, dEband = 1.435e-03 +rank = 0, Calculating/Estimating energy took 0.825 ms, Etot = -18.091937448, dEtot = 1.156e-06, dEband = 1.435e-03 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0053639174715, which took 0.127 ms + +iter_count = 36, r_2norm = 8.135e-07, tol*||rhs|| = 1.484e-06 + +Anderson update took 9.233 ms, out of which F'*F took 3.057 ms; b-Ax took 19.881 ms, out of which Lap took 18.385 ms +WARNING: The density after mixing has negative components! +rank = 0, Mixing (+ precond) took 40.824 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -7.99999992781435, int_rho = 7.99999992781427, int_b + int_rho = -7.550e-14, checking this took 0.125 ms +2-norm of RHS = 74.0969035537759, which took 0.130 ms + +iter_count = 36, r_2norm = 7.380e-04, tol*||rhs|| = 7.410e-04 + +Anderson update took 9.632 ms, out of which F'*F took 3.092 ms; b-Ax took 20.396 ms, out of which Lap took 18.844 ms +Solving Poisson took 39.154 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.094 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 94815) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.126 ms + +This SCF took 196.408 ms, scf error = 2.112e-03 +------------- +SCF iter 19 +------------- + + Chebfilt 22, in Chebyshev filtering, lambda_cutoff = 0.125249, lowerbound = -0.842332, upperbound = 38.607072 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (9 columns, degree = 17): 98.589 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.969 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.979 ms +rank = 0, finding HY took 4.741 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 1.031 ms +Rank 0, Project_Hamiltonian used 6.788 ms +Total time for projection: 6.790 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.032 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.013 ms +rank = 0, Solve_Generalized_EigenProblem used 0.053 ms + first calculated eigval = -0.841947714576287 + last calculated eigval = 0.025617325136530 +The last 9 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 8): +lambda[ 1] = -0.84194771457629 +lambda[ 2] = -0.43777224398472 +lambda[ 3] = -0.32222488148129 +lambda[ 4] = -0.30865910281688 +lambda[ 5] = -0.13380630896016 +lambda[ 6] = -0.00868074041214 +lambda[ 7] = 0.01697268318446 +lambda[ 8] = 0.02120872773263 +lambda[ 9] = 0.02561732513653 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.056 ms +rank = 0, subspace rotation using ScaLAPACK took 0.913 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.931 ms + +Total time for subspace rotation: 0.933 ms +collect_all_lambda took: 0.003 ms +Calculate Efermi locally took: 0.005 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = -0.292378044259 calculate fermi energy took 0.081 ms +rank = 0, --- Calculate rho: sum over local bands took 0.412 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.002 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.084 ms +rank = 0, Calculating density and magnetization took 107.038 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.084 ms +rank = 0, Transfering density and magnetization took 0.091 ms +Etot = -18.091945843347 +Eband = -3.821207863438 +E1 = 7.519305107010 +E2 = -3.920364475466 +E3 = -5.619675310566 +Exc = -4.865029198462 +Esc = -26.465053673245 +Entropy = -0.000000001244 +dE = 0.000e+00, dEband = 1.009e-03 +rank = 0, Calculating/Estimating energy took 0.855 ms, Etot = -18.091945843, dEtot = 2.799e-06, dEband = 1.009e-03 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0051838588705, which took 0.125 ms + +iter_count = 36, r_2norm = 6.531e-07, tol*||rhs|| = 1.434e-06 + +Anderson update took 9.283 ms, out of which F'*F took 3.089 ms; b-Ax took 19.908 ms, out of which Lap took 18.413 ms +WARNING: The density after mixing has negative components! +rank = 0, Mixing (+ precond) took 40.596 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -7.99999992781435, int_rho = 7.99999992781436, int_b + int_rho = 1.243e-14, checking this took 0.092 ms +2-norm of RHS = 74.0947037521627, which took 0.123 ms + +iter_count = 42, r_2norm = 5.364e-04, tol*||rhs|| = 7.409e-04 + +Anderson update took 11.169 ms, out of which F'*F took 3.780 ms; b-Ax took 24.260 ms, out of which Lap took 22.452 ms +Solving Poisson took 45.534 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.091 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 94815) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.123 ms + +This SCF took 203.501 ms, scf error = 1.768e-03 +------------- +SCF iter 20 +------------- + + Chebfilt 23, in Chebyshev filtering, lambda_cutoff = 0.125617, lowerbound = -0.841948, upperbound = 38.607072 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (9 columns, degree = 17): 98.064 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.871 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.881 ms +rank = 0, finding HY took 4.806 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 1.142 ms +Rank 0, Project_Hamiltonian used 6.869 ms +Total time for projection: 6.871 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.032 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.014 ms +rank = 0, Solve_Generalized_EigenProblem used 0.069 ms + first calculated eigval = -0.841522900253139 + last calculated eigval = 0.025296870521376 +The last 9 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 8): +lambda[ 1] = -0.84152290025314 +lambda[ 2] = -0.43738802346540 +lambda[ 3] = -0.32183062939479 +lambda[ 4] = -0.30824132863263 +lambda[ 5] = -0.13361258364659 +lambda[ 6] = -0.00797511345425 +lambda[ 7] = 0.01602540097385 +lambda[ 8] = 0.02123242029746 +lambda[ 9] = 0.02529687052138 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.082 ms +rank = 0, subspace rotation using ScaLAPACK took 0.938 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.953 ms + +Total time for subspace rotation: 0.954 ms +collect_all_lambda took: 0.003 ms +Calculate Efermi locally took: 0.005 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = -0.291960270086 calculate fermi energy took 0.012 ms +rank = 0, --- Calculate rho: sum over local bands took 0.397 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.003 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.083 ms +rank = 0, Calculating density and magnetization took 106.539 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.113 ms +rank = 0, Transfering density and magnetization took 0.121 ms +Etot = -18.091974739243 +Eband = -3.817965741241 +E1 = 7.517402670503 +E2 = -3.918910091313 +E3 = -5.620079634197 +Exc = -4.865347719526 +Esc = -26.465053673245 +Entropy = -0.000000001244 +dE = 0.000e+00, dEband = 1.081e-03 +rank = 0, Calculating/Estimating energy took 0.751 ms, Etot = -18.091974739, dEtot = 9.632e-06, dEband = 1.081e-03 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0040261158272, which took 0.119 ms + +iter_count = 36, r_2norm = 5.311e-07, tol*||rhs|| = 1.114e-06 + +Anderson update took 9.530 ms, out of which F'*F took 3.073 ms; b-Ax took 20.050 ms, out of which Lap took 18.549 ms +WARNING: The density after mixing has negative components! +rank = 0, Mixing (+ precond) took 41.093 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -7.99999992781435, int_rho = 7.99999992781441, int_b + int_rho = 5.773e-14, checking this took 0.096 ms +2-norm of RHS = 74.1006253738505, which took 0.129 ms + +iter_count = 36, r_2norm = 7.010e-04, tol*||rhs|| = 7.410e-04 + +Anderson update took 9.347 ms, out of which F'*F took 3.059 ms; b-Ax took 19.903 ms, out of which Lap took 18.378 ms +Solving Poisson took 38.154 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.092 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 94815) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.130 ms + +This SCF took 196.154 ms, scf error = 1.536e-03 +------------- +SCF iter 21 +------------- + + Chebfilt 24, in Chebyshev filtering, lambda_cutoff = 0.125297, lowerbound = -0.841523, upperbound = 38.607072 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (9 columns, degree = 17): 97.746 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.997 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 1.012 ms +rank = 0, finding HY took 5.961 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 1.400 ms +Rank 0, Project_Hamiltonian used 8.435 ms +Total time for projection: 8.440 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.038 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.016 ms +rank = 0, Solve_Generalized_EigenProblem used 0.069 ms + first calculated eigval = -0.841933941354737 + last calculated eigval = 0.025567478800721 +The last 9 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 8): +lambda[ 1] = -0.84193394135474 +lambda[ 2] = -0.43773065101611 +lambda[ 3] = -0.32221345013598 +lambda[ 4] = -0.30871014221718 +lambda[ 5] = -0.13385861572879 +lambda[ 6] = -0.00697197692262 +lambda[ 7] = 0.01614641302788 +lambda[ 8] = 0.02175501427645 +lambda[ 9] = 0.02556747880072 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.073 ms +rank = 0, subspace rotation using ScaLAPACK took 1.106 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 1.132 ms + +Total time for subspace rotation: 1.133 ms +collect_all_lambda took: 0.004 ms +Calculate Efermi locally took: 0.005 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = -0.292429083626 calculate fermi energy took 0.014 ms +rank = 0, --- Calculate rho: sum over local bands took 0.588 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.002 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.046 ms +rank = 0, Calculating density and magnetization took 108.138 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.096 ms +rank = 0, Transfering density and magnetization took 0.112 ms +Etot = -18.091973614232 +Eband = -3.821176347164 +E1 = 7.519706740201 +E2 = -3.920008109809 +E3 = -5.619218009735 +Exc = -4.864676452324 +Esc = -26.465053673245 +Entropy = -0.000000001244 +dE = 0.000e+00, dEband = 1.070e-03 +rank = 0, Calculating/Estimating energy took 0.967 ms, Etot = -18.091973614, dEtot = 3.750e-07, dEband = 1.070e-03 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0059773711845, which took 0.280 ms + +iter_count = 36, r_2norm = 6.243e-07, tol*||rhs|| = 1.654e-06 + +Anderson update took 13.081 ms, out of which F'*F took 4.429 ms; b-Ax took 30.976 ms, out of which Lap took 28.882 ms +WARNING: The density after mixing has negative components! +rank = 0, Mixing (+ precond) took 62.781 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -7.99999992781435, int_rho = 7.99999992781442, int_b + int_rho = 6.573e-14, checking this took 0.097 ms +2-norm of RHS = 74.0920003359261, which took 0.129 ms + +iter_count = 36, r_2norm = 6.022e-04, tol*||rhs|| = 7.409e-04 + +Anderson update took 9.428 ms, out of which F'*F took 3.058 ms; b-Ax took 20.023 ms, out of which Lap took 18.508 ms +Solving Poisson took 40.046 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.098 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 94815) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.140 ms + +This SCF took 221.925 ms, scf error = 2.154e-03 +------------- +SCF iter 22 +------------- + + Chebfilt 25, in Chebyshev filtering, lambda_cutoff = 0.125567, lowerbound = -0.841934, upperbound = 38.607072 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (9 columns, degree = 17): 98.550 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.938 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.950 ms +rank = 0, finding HY took 4.846 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 1.123 ms +Rank 0, Project_Hamiltonian used 6.954 ms +Total time for projection: 6.956 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.031 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.013 ms +rank = 0, Solve_Generalized_EigenProblem used 0.053 ms + first calculated eigval = -0.841221477626832 + last calculated eigval = 0.025139983371175 +The last 9 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 8): +lambda[ 1] = -0.84122147762683 +lambda[ 2] = -0.43710989083990 +lambda[ 3] = -0.32153669438084 +lambda[ 4] = -0.30788616100005 +lambda[ 5] = -0.13334416336553 +lambda[ 6] = -0.00764711499255 +lambda[ 7] = 0.01633398797658 +lambda[ 8] = 0.02145084784910 +lambda[ 9] = 0.02513998337118 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.056 ms +rank = 0, subspace rotation using ScaLAPACK took 0.862 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.924 ms + +Total time for subspace rotation: 0.925 ms +collect_all_lambda took: 0.003 ms +Calculate Efermi locally took: 0.006 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = -0.291605102490 calculate fermi energy took 0.013 ms +rank = 0, --- Calculate rho: sum over local bands took 0.420 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.002 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.043 ms +rank = 0, Calculating density and magnetization took 107.201 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.083 ms +rank = 0, Transfering density and magnetization took 0.090 ms +Etot = -18.091970068287 +Eband = -3.815508425470 +E1 = 7.515805833806 +E2 = -3.917931758667 +E3 = -5.620621397211 +Exc = -4.865766958012 +Esc = -26.465053673245 +Entropy = -0.000000001244 +dE = 0.000e+00, dEband = 1.889e-03 +rank = 0, Calculating/Estimating energy took 0.908 ms, Etot = -18.091970068, dEtot = 1.182e-06, dEband = 1.889e-03 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0024573762019, which took 0.123 ms + +iter_count = 36, r_2norm = 5.529e-07, tol*||rhs|| = 6.798e-07 + +Anderson update took 9.297 ms, out of which F'*F took 3.030 ms; b-Ax took 19.904 ms, out of which Lap took 18.411 ms +WARNING: The density after mixing has negative components! +rank = 0, Mixing (+ precond) took 40.969 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -7.99999992781435, int_rho = 7.99999992781448, int_b + int_rho = 1.297e-13, checking this took 0.096 ms +2-norm of RHS = 74.0872829940813, which took 0.156 ms + +iter_count = 30, r_2norm = 6.971e-04, tol*||rhs|| = 7.409e-04 + +Anderson update took 7.814 ms, out of which F'*F took 2.549 ms; b-Ax took 16.637 ms, out of which Lap took 15.342 ms +Solving Poisson took 32.139 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.092 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 94815) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.124 ms + +This SCF took 190.556 ms, scf error = 1.092e-03 +------------- +SCF iter 23 +------------- + + Chebfilt 26, in Chebyshev filtering, lambda_cutoff = 0.125140, lowerbound = -0.841221, upperbound = 38.607072 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (9 columns, degree = 17): 98.632 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.881 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.893 ms +rank = 0, finding HY took 4.742 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 1.108 ms +Rank 0, Project_Hamiltonian used 6.778 ms +Total time for projection: 6.780 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.030 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.012 ms +rank = 0, Solve_Generalized_EigenProblem used 0.051 ms + first calculated eigval = -0.840891328264747 + last calculated eigval = 0.024918723682998 +The last 9 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 8): +lambda[ 1] = -0.84089132826475 +lambda[ 2] = -0.43682778532048 +lambda[ 3] = -0.32122581048234 +lambda[ 4] = -0.30748622354614 +lambda[ 5] = -0.13326253161794 +lambda[ 6] = -0.00747304708069 +lambda[ 7] = 0.01565701124247 +lambda[ 8] = 0.02079302291500 +lambda[ 9] = 0.02491872368300 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.061 ms +rank = 0, subspace rotation using ScaLAPACK took 0.895 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.911 ms + +Total time for subspace rotation: 0.912 ms +collect_all_lambda took: 0.003 ms +Calculate Efermi locally took: 0.006 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = -0.291205165094 calculate fermi energy took 0.012 ms +rank = 0, --- Calculate rho: sum over local bands took 0.452 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.002 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.042 ms +rank = 0, Calculating density and magnetization took 106.960 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.104 ms +rank = 0, Transfering density and magnetization took 0.109 ms +Etot = -18.091974166364 +Eband = -3.812862273031 +E1 = 7.513923603822 +E2 = -3.917021140863 +E3 = -5.621255852260 +Exc = -4.866258815790 +Esc = -26.465053673245 +Entropy = -0.000000001244 +dE = 0.000e+00, dEband = 8.821e-04 +rank = 0, Calculating/Estimating energy took 0.764 ms, Etot = -18.091974166, dEtot = 1.366e-06, dEband = 8.821e-04 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0033862128812, which took 0.119 ms + +iter_count = 36, r_2norm = 3.864e-07, tol*||rhs|| = 9.368e-07 + +Anderson update took 9.483 ms, out of which F'*F took 3.048 ms; b-Ax took 20.089 ms, out of which Lap took 18.568 ms +WARNING: The density after mixing has negative components! +rank = 0, Mixing (+ precond) took 41.279 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -7.99999992781435, int_rho = 7.99999992781430, int_b + int_rho = -4.707e-14, checking this took 0.096 ms +2-norm of RHS = 74.0867054694848, which took 0.128 ms + +iter_count = 30, r_2norm = 6.120e-04, tol*||rhs|| = 7.409e-04 + +Anderson update took 7.883 ms, out of which F'*F took 2.591 ms; b-Ax took 16.652 ms, out of which Lap took 15.378 ms +Solving Poisson took 32.517 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.091 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 94815) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.120 ms + +This SCF took 191.032 ms, scf error = 4.574e-04 +The last 9 occupations of kpoints #1 are (Nelectron = 8): +lambda[ 1] = -0.84089132826475, occ[ 1] = 2.00000000000000 +lambda[ 2] = -0.43682778532048, occ[ 2] = 2.00000000000000 +lambda[ 3] = -0.32122581048234, occ[ 3] = 1.99999999999996 +lambda[ 4] = -0.30748622354614, occ[ 4] = 1.99999992781438 +lambda[ 5] = -0.13326253161794, occ[ 5] = 0.00000000000000 +lambda[ 6] = -0.00747304708069, occ[ 6] = 0.00000000000000 +lambda[ 7] = 0.01565701124247, occ[ 7] = 0.00000000000000 +lambda[ 8] = 0.02079302291500, occ[ 8] = 0.00000000000000 +lambda[ 9] = 0.02491872368300, occ[ 9] = 0.00000000000000 + +k = [0.000, 0.000, 0.000] +Occupation of state 8 (90%) = 0.000000000000000. +Occupation of state 9 (100%) = 0.000000000000000. +Start calculating local components of forces ... +time for sorting and interpolate pseudopotential: 0.022 ms, time for Allreduce/Reduce: 0.002 ms +Time for calculating local force components: 2.218 ms +Start Calculating nonlocal forces +force_nloc = + 0.00000000361001 -0.09100798792025 -0.12832392244255 + 0.00000000850804 -0.03482503809612 0.00842163276651 + -0.00000476007667 0.89248312049625 0.43168114615306 +force_loc = + -0.00000024837293 0.07178322560920 0.14788977615918 + -0.00000003623333 -0.00216276647774 -0.02909047529434 + 0.00000673622847 -0.79952972866155 -0.29810406400894 +Time for calculating nonlocal force components: 4.561 ms +forces_xc: + 0.00000000000000 0.00000000000000 0.00000000000000 + 0.00000000000000 0.00000000000000 0.00000000000000 + 0.00000016537878 -0.12899800070555 0.03361123929291 +Time for calculating XC forces components: 1.707 ms + Cartesian force = + -0.00000086777704 0.01152762960754 -0.03579592382532 + -0.00000065073942 -0.00623541265527 -0.07603062006977 + 0.00000151851646 -0.00529221695226 0.11182654389509 +Start calculating exchange-correlation components of stress ... +Start calculating NLCC exchange-correlation components of stress ... +time for sorting and interpolate pseudopotential: 0.019 ms, time for Allreduce/Reduce: 0.000 ms +NLCC XC contribution to stress (GPa): + 1.241696437807806 -0.000000310925960 -0.000000229025421 + -0.000000310925960 1.085023276768992 0.014000320146649 + -0.000000229025421 0.014000320146649 1.217059745114099 + +XC contribution to stress (GPa): + 3.078257034459551 -0.000000075437435 -0.000000245271949 + -0.000000075437435 2.930597544275670 -0.001423613509502 + -0.000000245271949 -0.001423613509502 3.040644894765395 +Time for calculating exchange-correlation stress components: 2.711 ms +Start calculating local components of stress ... +time for sorting and interpolate pseudopotential: 0.019 ms, time for Allreduce/Reduce: 0.001 ms + +Electrostatics contribution to stress (GPa): + 8.972257939429470 -0.000012738815095 -0.000004302733073 + -0.000012738815095 5.805573068038174 -0.383665621004277 + -0.000004302733073 -0.383665621004277 7.958021326409356 +Time for calculating local stress components: 4.129 ms +Start calculating stress contributions from kinetic and nonlocal psp. + +Non-local contribution to stress (GPa): + 14.690804109660904 -0.000005793944265 -0.000004119977949 + -0.000005793944265 6.668155945468258 0.054822107629337 + -0.000004119977949 0.054822107629337 12.674358202641809 + +Kinetic contribution to stress (GPa): + -21.613199352576224 0.000011425613089 0.000008111263707 + 0.000011425613089 -14.017016159064614 0.407620463584486 + 0.000008111263707 0.407620463584486 -19.612315174462154 +Time for calculating nonlocal+kinetic stress components: 15.319 ms + +Electronic contribution to stress (GPa): + 5.128119730973703 -0.000007182583705 -0.000000556719264 + -0.000007182583705 1.387310398717489 0.077353336700044 + -0.000000556719264 0.077353336700044 4.060709249354407 +@Driver mode: single point #0, Total energy: -18.091974 +@Driver mode: total energy in eV unit: -492.307697 +@Driver mode: get raw header STATUS +@Driver mode: Sending message to socket: HAVEDATA ### +@Driver mode: get raw header GETFORCE +SPARC's electronic stress information is (Ha/Bohr^3): 0.000174 -0.000000 -0.000000 0.000047 0.000003 0.000138 +Virial matrix is (Ha): -2.404952 0.000003 0.000000 + 0.000003 -0.650612 -0.036277 + 0.000000 -0.036277 -1.904365 +@Driver mode: Sending message to socket: FORCEREADY ### +@Driver mode: get raw header STATUS Gx$ +@Driver mode: Sending message to socket: READY ### +@Driver mode: get raw header POSDATA +Starting socket communication +Received from socket the following position data: +natoms: 3 +cell: 22.676714 0.000000 0.000000 + 0.000000 25.561339 0.000000 + 0.000000 0.000000 23.803574 +inverse cell 0.044098 0.000000 0.000000 + 0.000000 0.039122 0.000000 + 0.000000 0.000000 0.042010 + + +CELL_TYP: 0 + +[k1_red,k2_red,k3_red] = 0.0000 0.0000 0.0000 +After symmetry reduction, Nkpts_sym = 1 +k1[ 0]: 0.0000, k2[ 0]: 0.0000, k3[ 0]: 0.0000, kptwt[ 0]: 1.000 +Rbmax_x = 15.273654, Rbmax_y = 15.216600, Rbmax_z = 15.289683 +rlen_ex = 70602, nxp = 41, nyp = 42, nzp = 41 +time spent on qsort: 0.115 ms. +time spent on vectorized spline interp: 0.212 ms. +Z = 1,rb_x = 8.161827,rb_y = 8.133300,rb_z = 8.169842,error = 1.232E-13,Bint = -1.0000000000001 +Z = 1,rb_x = 4.605914,rb_y = 4.591650,rb_z = 4.609921,error = 6.233E-08,Bint = -1.0000000623271 +Z = 1,rb_x = 2.827957,rb_y = 2.820825,rb_z = 2.829960,error = 2.276E-04,Bint = -0.9997724472410 +Z = 1,rb_x = 3.716935,rb_y = 3.706237,rb_z = 3.719941,error = 4.106E-07,Bint = -0.9999995893620 +Z = 1,rb_x = 3.272446,rb_y = 3.263531,rb_z = 3.274950,error = 3.092E-05,Bint = -1.0000309192653 +dx = 0.527365, dy = 0.521660, dz = 0.528968, Ncube_x = 8, Ncube_y = 8, Ncube_z = 8 +ityp = 0, converged in 5 iters, err_cur = 4.11E-07, TOL = 1.00E-06, rb = {3.716935, 3.706237, 3.719941}, after proj to grid rb = {4.218923, 4.173280, 4.231747} +time for finding rb using bisection: 0.386 ms. +time spent on vectorized spline interp: 0.204 ms. +Z = 6,rb_x = 8.371827,rb_y = 8.343300,rb_z = 8.379842,error = 1.388E-08,Bint = -5.9999999861221 +Z = 6,rb_x = 4.920914,rb_y = 4.906650,rb_z = 4.924921,error = 2.392E-05,Bint = -6.0000239181050 +Z = 6,rb_x = 6.646370,rb_y = 6.624975,rb_z = 6.652381,error = 2.791E-06,Bint = -6.0000027911736 +Z = 6,rb_x = 7.509099,rb_y = 7.484137,rb_z = 7.516111,error = 5.759E-08,Bint = -6.0000000575901 +Z = 6,rb_x = 7.077735,rb_y = 7.054556,rb_z = 7.084246,error = 2.707E-07,Bint = -5.9999997292851 +dx = 0.527365, dy = 0.521660, dz = 0.528968, Ncube_x = 14, Ncube_y = 14, Ncube_z = 14 +ityp = 1, converged in 5 iters, err_cur = 2.71E-07, TOL = 1.00E-06, rb = {7.077735, 7.054556, 7.084246}, after proj to grid rb = {7.383116, 7.303240, 7.405556} +time for finding rb using bisection: 0.311 ms. +SocketSCFCOUNT is 2 +Start ground-state calculation. + +Computing nearest neighbor distance (1.748 Bohr) takes 0.001 ms + +WARNING: REFERENCE_CUFOFF (0.500000 Bohr) < MESH_SPACING (dx 0.527365 Bohr, dy 0.521660 Bohr, dz 0.528968 Bohr) in SCF#2 +Calculating electron density ... +Finding atoms that influence the local process domain ... + +Finding influencing atoms took 0.004 ms +Calculating pseudocharge density ... +the global sum of int_b = -7.9999999229946, sum_int_rho = 7.8060391086934 +PosCharge = 7.999999922995, NegCharge = -7.806039108693, scal_fac = 1.024847532993 +After scaling, int_rho = 7.9999999229946, PosCharge + NegCharge - NetCharge = 4.707e-14 +--Calculate Vref took 0.147 ms +--Calculate rho_guess took 0.577 ms + + integral of b = -7.9999999229946, + int{b} + Nelectron + NetCharge = 7.701e-08, + Esc = -26.5120278779464, + MPI_Allreduce took 0.003 ms + +Calculating b & b_ref took 2.851 ms +Finding atoms that has nonlocal influence on the local process domain ... +rank = 0, time for nonlocal influencing atoms: 0.009 ms + +Finding nonlocal influencing atoms in psi-domain took 0.044 ms +Calculate nonlocal projectors ... +rank = 0, Time for spherical harmonics: 0.005 ms + +Calculating nonlocal projectors in psi-domain took 0.033 ms +Finding atoms that has nonlocal influence on the local process domain ... +rank = 0, time for nonlocal influencing atoms: 0.008 ms + +Finding nonlocal influencing atoms in kptcomm_topo took 0.057 ms +Calculate nonlocal projectors ... +rank = 0, Time for spherical harmonics: 0.003 ms + +Calculating nonlocal projectors in kptcomm_topo took 0.017 ms +Initializing Kohn-Sham orbitals ... +Initializing electron density ... +Start SCF calculation ... +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -7.99999992299465, int_rho = 7.99999992299469, int_b + int_rho = 4.707e-14, checking this took 0.296 ms +2-norm of RHS = 76.8939661341301, which took 0.194 ms + +iter_count = 126, r_2norm = 6.986e-04, tol*||rhs|| = 7.689e-04 + +Anderson update took 35.729 ms, out of which F'*F took 11.598 ms; b-Ax took 74.505 ms, out of which Lap took 68.968 ms +Solving Poisson took 137.266 ms +rank = 0, XC calculation took 7.685 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.099 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 94815) to all bandcomms took 0.000 ms +rank = 0, Veff calculation and Bcast (non-blocking) took 0.219 ms +------------- +SCF iter 1 +------------- + +Time for setting up initial guess for Lanczos: 1.038 ms + +Start Lanczos algorithm ... +Wait for veff to be bcasted took 0.000 ms +rank = 0, One H*x took 0.745 ms + Lanczos iter 27, eigmin = -0.926118656, eigmax = 38.216090714, err_eigmin = 3.877e-05, err_eigmax = 9.113e-03, taking 23.418 ms. +rank = 0, Lanczos took 23.429 ms, eigmin = -0.926118655978, eigmax = 38.598251620665 + + Chebfilt 1, in Chebyshev filtering, lambda_cutoff = 0.124919, lowerbound = -1.026119, upperbound = 38.598252 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (9 columns, degree = 17): 97.669 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.897 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.908 ms +rank = 0, finding HY took 4.730 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 1.084 ms +Rank 0, Project_Hamiltonian used 6.760 ms +Total time for projection: 6.762 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.034 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.015 ms +rank = 0, Solve_Generalized_EigenProblem used 0.062 ms + first calculated eigval = -0.926173802924001 + last calculated eigval = 0.025413473448631 +The last 9 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 8): +lambda[ 1] = -0.92617380292400 +lambda[ 2] = -0.44980703815167 +lambda[ 3] = -0.34235059401887 +lambda[ 4] = -0.26087878776557 +lambda[ 5] = -0.14332620708905 +lambda[ 6] = -0.00812964372825 +lambda[ 7] = 0.01412662654231 +lambda[ 8] = 0.02101557073257 +lambda[ 9] = 0.02541347344863 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.065 ms +rank = 0, subspace rotation using ScaLAPACK took 0.934 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.978 ms + +Total time for subspace rotation: 0.979 ms +collect_all_lambda took: 0.003 ms +Calculate Efermi locally took: 0.005 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = -0.244659135094 calculate fermi energy took 0.013 ms +rank = 0, --- Calculate rho: sum over local bands took 0.491 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.002 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.075 ms +rank = 0, Calculating density and magnetization took 130.619 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.088 ms +rank = 0, Transfering density and magnetization took 0.094 ms +Etot = -18.121004269532 +Eband = -3.958420425631 +E1 = 7.733724050848 +E2 = -3.890571209976 +E3 = -5.620709183294 +Exc = -4.895560408750 +Esc = -26.512027877946 +Entropy = -0.000000001322 +dE = 0.000e+00, dEband = 4.852e-02 +rank = 0, Calculating/Estimating energy took 0.776 ms, Etot = -18.121004270, dEtot = 9.677e-03, dEband = 4.852e-02 +Start applying Kerker preconditioner ... +2-norm of RHS = 12.8818685896703, which took 0.128 ms + +iter_count = 30, r_2norm = 9.070e-04, tol*||rhs|| = 3.564e-03 + +Anderson update took 7.999 ms, out of which F'*F took 2.624 ms; b-Ax took 17.198 ms, out of which Lap took 15.896 ms +WARNING: The density after mixing has negative components! +rank = 0, Mixing (+ precond) took 33.735 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -7.99999992299465, int_rho = 7.99999992299468, int_b + int_rho = 2.931e-14, checking this took 0.160 ms +2-norm of RHS = 77.6645480659527, which took 0.226 ms + +iter_count = 120, r_2norm = 5.575e-04, tol*||rhs|| = 7.766e-04 + +Anderson update took 31.068 ms, out of which F'*F took 10.285 ms; b-Ax took 67.353 ms, out of which Lap took 62.302 ms +Solving Poisson took 122.235 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.088 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 94815) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.121 ms + +This SCF took 295.792 ms, scf error = 2.197e-01 +------------- +SCF iter 2 +------------- + + Chebfilt 2, in Chebyshev filtering, lambda_cutoff = 0.125413, lowerbound = -0.926174, upperbound = 38.598252 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (9 columns, degree = 17): 98.058 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.854 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.866 ms +rank = 0, finding HY took 4.853 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 1.047 ms +Rank 0, Project_Hamiltonian used 6.800 ms +Total time for projection: 6.802 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.034 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.014 ms +rank = 0, Solve_Generalized_EigenProblem used 0.071 ms + first calculated eigval = -0.906576680367444 + last calculated eigval = 0.024266802762542 +The last 9 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 8): +lambda[ 1] = -0.90657668036744 +lambda[ 2] = -0.46998634931973 +lambda[ 3] = -0.38514572017508 +lambda[ 4] = -0.33139090705612 +lambda[ 5] = -0.17070716647765 +lambda[ 6] = -0.00739550122583 +lambda[ 7] = 0.01924982931958 +lambda[ 8] = 0.02318742368833 +lambda[ 9] = 0.02426680276254 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.101 ms +rank = 0, subspace rotation using ScaLAPACK took 0.858 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.872 ms + +Total time for subspace rotation: 0.873 ms +collect_all_lambda took: 0.003 ms +Calculate Efermi locally took: 0.005 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = -0.315171254385 calculate fermi energy took 0.011 ms +rank = 0, --- Calculate rho: sum over local bands took 0.467 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.003 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.043 ms +rank = 0, Calculating density and magnetization took 106.464 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.109 ms +rank = 0, Transfering density and magnetization took 0.124 ms +Etot = -18.043551058003 +Eband = -4.186199288318 +E1 = 7.921711509698 +E2 = -4.009487564436 +E3 = -5.528723444359 +Exc = -4.805246408910 +Esc = -26.512027877946 +Entropy = -0.000000001322 +dE = 0.000e+00, dEband = 7.593e-02 +rank = 0, Calculating/Estimating energy took 0.878 ms, Etot = -18.043551058, dEtot = 2.582e-02, dEband = 7.593e-02 +Start applying Kerker preconditioner ... +2-norm of RHS = 7.4838884595738, which took 0.119 ms + +iter_count = 30, r_2norm = 1.241e-03, tol*||rhs|| = 2.070e-03 + +Anderson update took 7.816 ms, out of which F'*F took 2.598 ms; b-Ax took 16.778 ms, out of which Lap took 15.531 ms +WARNING: The density after mixing has negative components! +rank = 0, Mixing (+ precond) took 33.780 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -7.99999992299465, int_rho = 7.99999992299456, int_b + int_rho = -8.882e-14, checking this took 0.097 ms +2-norm of RHS = 75.9671933162337, which took 0.129 ms + +iter_count = 102, r_2norm = 5.836e-04, tol*||rhs|| = 7.597e-04 + +Anderson update took 26.200 ms, out of which F'*F took 8.642 ms; b-Ax took 56.584 ms, out of which Lap took 52.290 ms +Solving Poisson took 102.900 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.094 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 94815) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.129 ms + +This SCF took 252.359 ms, scf error = 1.350e-01 +------------- +SCF iter 3 +------------- + + Chebfilt 3, in Chebyshev filtering, lambda_cutoff = 0.124267, lowerbound = -0.906577, upperbound = 38.598252 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (9 columns, degree = 17): 99.602 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.872 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.882 ms +rank = 0, finding HY took 4.728 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 1.136 ms +Rank 0, Project_Hamiltonian used 6.789 ms +Total time for projection: 6.791 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.035 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.013 ms +rank = 0, Solve_Generalized_EigenProblem used 0.071 ms + first calculated eigval = -0.866222814371071 + last calculated eigval = 0.020412088791374 +The last 9 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 8): +lambda[ 1] = -0.86622281437107 +lambda[ 2] = -0.43559780462324 +lambda[ 3] = -0.31838857147601 +lambda[ 4] = -0.28540448555409 +lambda[ 5] = -0.15068352149107 +lambda[ 6] = -0.01052820301682 +lambda[ 7] = 0.01531854350547 +lambda[ 8] = 0.01845333418864 +lambda[ 9] = 0.02041208879137 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.084 ms +rank = 0, subspace rotation using ScaLAPACK took 0.979 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.996 ms + +Total time for subspace rotation: 0.998 ms +collect_all_lambda took: 0.005 ms +Calculate Efermi locally took: 0.006 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = -0.269184832886 calculate fermi energy took 0.022 ms +rank = 0, --- Calculate rho: sum over local bands took 0.423 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.002 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.041 ms +rank = 0, Calculating density and magnetization took 108.035 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.126 ms +rank = 0, Transfering density and magnetization took 0.134 ms +Etot = -18.031840813489 +Eband = -3.811227330071 +E1 = 7.607477169513 +E2 = -3.943994787667 +E3 = -5.625015069978 +Exc = -4.885072631307 +Esc = -26.512027877946 +Entropy = -0.000000001322 +dE = 0.000e+00, dEband = 1.250e-01 +rank = 0, Calculating/Estimating energy took 0.723 ms, Etot = -18.031840813, dEtot = 3.903e-03, dEband = 1.250e-01 +Start applying Kerker preconditioner ... +2-norm of RHS = 3.0253682406761, which took 0.122 ms + +iter_count = 30, r_2norm = 5.658e-04, tol*||rhs|| = 8.370e-04 + +Anderson update took 7.963 ms, out of which F'*F took 2.554 ms; b-Ax took 16.733 ms, out of which Lap took 15.412 ms +WARNING: The density after mixing has negative components! +rank = 0, Mixing (+ precond) took 34.373 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -7.99999992299465, int_rho = 7.99999992299457, int_b + int_rho = -7.461e-14, checking this took 0.127 ms +2-norm of RHS = 76.8083093739694, which took 0.158 ms + +iter_count = 90, r_2norm = 6.585e-04, tol*||rhs|| = 7.681e-04 + +Anderson update took 22.997 ms, out of which F'*F took 7.618 ms; b-Ax took 49.788 ms, out of which Lap took 46.010 ms +Solving Poisson took 90.483 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.091 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 94815) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.125 ms + +This SCF took 241.759 ms, scf error = 7.992e-02 +------------- +SCF iter 4 +------------- + + Chebfilt 4, in Chebyshev filtering, lambda_cutoff = 0.120412, lowerbound = -0.866223, upperbound = 38.598252 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (9 columns, degree = 17): 98.130 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.993 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 1.003 ms +rank = 0, finding HY took 4.769 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 1.103 ms +Rank 0, Project_Hamiltonian used 6.914 ms +Total time for projection: 6.917 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.033 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.014 ms +rank = 0, Solve_Generalized_EigenProblem used 0.073 ms + first calculated eigval = -0.888289059149866 + last calculated eigval = 0.020597699751913 +The last 9 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 8): +lambda[ 1] = -0.88828905914987 +lambda[ 2] = -0.45751959534978 +lambda[ 3] = -0.35763047851842 +lambda[ 4] = -0.30899378547743 +lambda[ 5] = -0.16163251071666 +lambda[ 6] = -0.01119505404301 +lambda[ 7] = 0.01467448748641 +lambda[ 8] = 0.01791164706084 +lambda[ 9] = 0.02059769975191 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.083 ms +rank = 0, subspace rotation using ScaLAPACK took 0.912 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.928 ms + +Total time for subspace rotation: 0.929 ms +collect_all_lambda took: 0.003 ms +Calculate Efermi locally took: 0.004 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = -0.292774132808 calculate fermi energy took 0.015 ms +rank = 0, --- Calculate rho: sum over local bands took 0.498 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.001 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.042 ms +rank = 0, Calculating density and magnetization took 106.766 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.090 ms +rank = 0, Transfering density and magnetization took 0.102 ms +Etot = -18.028646193092 +Eband = -4.024865813197 +E1 = 7.782490496012 +E2 = -3.996035659139 +E3 = -5.569862172977 +Exc = -4.840140828754 +Esc = -26.512027877946 +Entropy = -0.000000001322 +dE = 0.000e+00, dEband = 7.121e-02 +rank = 0, Calculating/Estimating energy took 0.761 ms, Etot = -18.028646193, dEtot = 1.065e-03, dEband = 7.121e-02 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.4236814550650, which took 0.119 ms + +iter_count = 36, r_2norm = 6.686e-05, tol*||rhs|| = 1.172e-04 + +Anderson update took 9.437 ms, out of which F'*F took 3.101 ms; b-Ax took 20.274 ms, out of which Lap took 18.740 ms +WARNING: The density after mixing has negative components! +rank = 0, Mixing (+ precond) took 41.110 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -7.99999992299465, int_rho = 7.99999992299468, int_b + int_rho = 3.642e-14, checking this took 0.097 ms +2-norm of RHS = 76.6359965935622, which took 0.129 ms + +iter_count = 90, r_2norm = 7.249e-04, tol*||rhs|| = 7.664e-04 + +Anderson update took 23.155 ms, out of which F'*F took 7.606 ms; b-Ax took 49.921 ms, out of which Lap took 46.142 ms +Solving Poisson took 91.015 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.089 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 94815) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.125 ms + +This SCF took 247.784 ms, scf error = 3.264e-02 +------------- +SCF iter 5 +------------- + + Chebfilt 5, in Chebyshev filtering, lambda_cutoff = 0.120598, lowerbound = -0.888289, upperbound = 38.598252 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (9 columns, degree = 17): 98.073 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.911 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.923 ms +rank = 0, finding HY took 4.865 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 1.047 ms +Rank 0, Project_Hamiltonian used 6.873 ms +Total time for projection: 6.876 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.034 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.014 ms +rank = 0, Solve_Generalized_EigenProblem used 0.103 ms + first calculated eigval = -0.880877480220118 + last calculated eigval = 0.019784573600568 +The last 9 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 8): +lambda[ 1] = -0.88087748022012 +lambda[ 2] = -0.45023031698715 +lambda[ 3] = -0.34559635630163 +lambda[ 4] = -0.30123986129729 +lambda[ 5] = -0.15890056664091 +lambda[ 6] = -0.01302996467966 +lambda[ 7] = 0.01270710170335 +lambda[ 8] = 0.01614768750849 +lambda[ 9] = 0.01978457360057 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.106 ms +rank = 0, subspace rotation using ScaLAPACK took 0.910 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.924 ms + +Total time for subspace rotation: 0.925 ms +collect_all_lambda took: 0.004 ms +Calculate Efermi locally took: 0.006 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = -0.285020208621 calculate fermi energy took 0.014 ms +rank = 0, --- Calculate rho: sum over local bands took 0.441 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.001 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.043 ms +rank = 0, Calculating density and magnetization took 106.557 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.124 ms +rank = 0, Transfering density and magnetization took 0.137 ms +Etot = -18.027467820698 +Eband = -3.955888006415 +E1 = 7.729905718872 +E2 = -3.977240810871 +E3 = -5.586806013518 +Exc = -4.853504478276 +Esc = -26.512027877946 +Entropy = -0.000000001322 +dE = 0.000e+00, dEband = 2.299e-02 +rank = 0, Calculating/Estimating energy took 0.857 ms, Etot = -18.027467821, dEtot = 3.928e-04, dEband = 2.299e-02 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.2418036941874, which took 0.127 ms + +iter_count = 36, r_2norm = 2.780e-05, tol*||rhs|| = 6.689e-05 + +Anderson update took 9.273 ms, out of which F'*F took 3.051 ms; b-Ax took 19.921 ms, out of which Lap took 18.388 ms +WARNING: The density after mixing has negative components! +rank = 0, Mixing (+ precond) took 40.194 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -7.99999992299465, int_rho = 7.99999992299464, int_b + int_rho = -1.776e-15, checking this took 0.115 ms +2-norm of RHS = 76.6478616490997, which took 0.159 ms + +iter_count = 84, r_2norm = 7.393e-04, tol*||rhs|| = 7.665e-04 + +Anderson update took 21.568 ms, out of which F'*F took 7.110 ms; b-Ax took 46.474 ms, out of which Lap took 42.981 ms +Solving Poisson took 84.645 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.095 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 94815) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.129 ms + +This SCF took 240.415 ms, scf error = 5.406e-03 +------------- +SCF iter 6 +------------- + + Chebfilt 6, in Chebyshev filtering, lambda_cutoff = 0.119785, lowerbound = -0.880877, upperbound = 38.598252 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (9 columns, degree = 17): 97.519 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.884 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.938 ms +rank = 0, finding HY took 4.918 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 1.081 ms +Rank 0, Project_Hamiltonian used 6.976 ms +Total time for projection: 6.978 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.027 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.011 ms +rank = 0, Solve_Generalized_EigenProblem used 0.051 ms + first calculated eigval = -0.878560475602914 + last calculated eigval = 0.019032791228936 +The last 9 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 8): +lambda[ 1] = -0.87856047560291 +lambda[ 2] = -0.44943437011998 +lambda[ 3] = -0.34413465411162 +lambda[ 4] = -0.30014077950080 +lambda[ 5] = -0.15801433899088 +lambda[ 6] = -0.01469927797946 +lambda[ 7] = 0.01120697737123 +lambda[ 8] = 0.01510242913120 +lambda[ 9] = 0.01903279122894 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.054 ms +rank = 0, subspace rotation using ScaLAPACK took 0.850 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.895 ms + +Total time for subspace rotation: 0.897 ms +collect_all_lambda took: 0.003 ms +Calculate Efermi locally took: 0.005 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = -0.283921126831 calculate fermi energy took 0.011 ms +rank = 0, --- Calculate rho: sum over local bands took 0.425 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.001 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.043 ms +rank = 0, Calculating density and magnetization took 106.032 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.080 ms +rank = 0, Transfering density and magnetization took 0.086 ms +Etot = -18.027624507870 +Eband = -3.944540535558 +E1 = 7.722800915422 +E2 = -3.972281535772 +E3 = -5.589473957799 +Exc = -4.855612502036 +Esc = -26.512027877946 +Entropy = -0.000000001322 +dE = 0.000e+00, dEband = 3.782e-03 +rank = 0, Calculating/Estimating energy took 1.031 ms, Etot = -18.027624508, dEtot = 5.223e-05, dEband = 3.782e-03 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0908639156990, which took 0.126 ms + +iter_count = 36, r_2norm = 1.347e-05, tol*||rhs|| = 2.514e-05 + +Anderson update took 9.220 ms, out of which F'*F took 3.029 ms; b-Ax took 19.875 ms, out of which Lap took 18.397 ms +WARNING: The density after mixing has negative components! +rank = 0, Mixing (+ precond) took 40.034 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -7.99999992299465, int_rho = 7.99999992299460, int_b + int_rho = -4.707e-14, checking this took 0.181 ms +2-norm of RHS = 76.6719965620431, which took 0.128 ms + +iter_count = 84, r_2norm = 6.977e-04, tol*||rhs|| = 7.667e-04 + +Anderson update took 21.576 ms, out of which F'*F took 7.175 ms; b-Ax took 46.472 ms, out of which Lap took 42.962 ms +Solving Poisson took 84.670 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.090 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 94815) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.119 ms + +This SCF took 239.836 ms, scf error = 3.435e-03 +------------- +SCF iter 7 +------------- + + Chebfilt 7, in Chebyshev filtering, lambda_cutoff = 0.119033, lowerbound = -0.878560, upperbound = 38.598252 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (9 columns, degree = 17): 98.084 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.944 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.957 ms +rank = 0, finding HY took 4.921 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 1.145 ms +Rank 0, Project_Hamiltonian used 7.063 ms +Total time for projection: 7.066 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.033 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.013 ms +rank = 0, Solve_Generalized_EigenProblem used 0.056 ms + first calculated eigval = -0.876918086112872 + last calculated eigval = 0.018098391008198 +The last 9 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 8): +lambda[ 1] = -0.87691808611287 +lambda[ 2] = -0.44816631521193 +lambda[ 3] = -0.34311815426593 +lambda[ 4] = -0.29917638795599 +lambda[ 5] = -0.15695932440650 +lambda[ 6] = -0.01636781325885 +lambda[ 7] = 0.01003457396723 +lambda[ 8] = 0.01451666620457 +lambda[ 9] = 0.01809839100820 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.059 ms +rank = 0, subspace rotation using ScaLAPACK took 0.865 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.879 ms + +Total time for subspace rotation: 0.880 ms +collect_all_lambda took: 0.003 ms +Calculate Efermi locally took: 0.005 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = -0.282956735280 calculate fermi energy took 0.012 ms +rank = 0, --- Calculate rho: sum over local bands took 0.446 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.001 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.119 ms +rank = 0, Calculating density and magnetization took 106.760 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.083 ms +rank = 0, Transfering density and magnetization took 0.084 ms +Etot = -18.027748051979 +Eband = -3.934757864055 +E1 = 7.718138243732 +E2 = -3.966500376911 +E3 = -5.591266159155 +Exc = -4.856867088454 +Esc = -26.512027877946 +Entropy = -0.000000001322 +dE = 0.000e+00, dEband = 3.261e-03 +rank = 0, Calculating/Estimating energy took 0.927 ms, Etot = -18.027748052, dEtot = 4.118e-05, dEband = 3.261e-03 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0551560214736, which took 0.123 ms + +iter_count = 36, r_2norm = 7.438e-06, tol*||rhs|| = 1.526e-05 + +Anderson update took 9.479 ms, out of which F'*F took 3.057 ms; b-Ax took 20.111 ms, out of which Lap took 18.604 ms +WARNING: The density after mixing has negative components! +rank = 0, Mixing (+ precond) took 40.496 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -7.99999992299465, int_rho = 7.99999992299460, int_b + int_rho = -4.707e-14, checking this took 0.152 ms +2-norm of RHS = 76.6695602470853, which took 0.172 ms + +iter_count = 78, r_2norm = 7.107e-04, tol*||rhs|| = 7.667e-04 + +Anderson update took 20.333 ms, out of which F'*F took 6.631 ms; b-Ax took 43.325 ms, out of which Lap took 40.040 ms +Solving Poisson took 79.307 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.088 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 94815) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.127 ms + +This SCF took 235.672 ms, scf error = 3.072e-03 +------------- +SCF iter 8 +------------- + + Chebfilt 8, in Chebyshev filtering, lambda_cutoff = 0.118098, lowerbound = -0.876918, upperbound = 38.598252 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (9 columns, degree = 17): 97.461 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.872 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.881 ms +rank = 0, finding HY took 5.026 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 1.113 ms +Rank 0, Project_Hamiltonian used 7.058 ms +Total time for projection: 7.079 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.031 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.012 ms +rank = 0, Solve_Generalized_EigenProblem used 0.045 ms + first calculated eigval = -0.874531714218286 + last calculated eigval = 0.016863483184043 +The last 9 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 8): +lambda[ 1] = -0.87453171421829 +lambda[ 2] = -0.44619683667151 +lambda[ 3] = -0.34087371066447 +lambda[ 4] = -0.29727465609606 +lambda[ 5] = -0.15520712722752 +lambda[ 6] = -0.01760056028180 +lambda[ 7] = 0.00967486519243 +lambda[ 8] = 0.01496836371641 +lambda[ 9] = 0.01686348318404 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.048 ms +rank = 0, subspace rotation using ScaLAPACK took 0.820 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.832 ms + +Total time for subspace rotation: 0.832 ms +collect_all_lambda took: 0.003 ms +Calculate Efermi locally took: 0.005 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = -0.281055003429 calculate fermi energy took 0.011 ms +rank = 0, --- Calculate rho: sum over local bands took 0.403 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.001 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.042 ms +rank = 0, Calculating density and magnetization took 105.943 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.137 ms +rank = 0, Transfering density and magnetization took 0.146 ms +Etot = -18.027818811552 +Eband = -3.917753812409 +E1 = 7.708243845231 +E2 = -3.958593584404 +E3 = -5.594470959503 +Exc = -4.859345509012 +Esc = -26.512027877946 +Entropy = -0.000000001322 +dE = 0.000e+00, dEband = 5.668e-03 +rank = 0, Calculating/Estimating energy took 0.756 ms, Etot = -18.027818812, dEtot = 2.359e-05, dEband = 5.668e-03 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0313523902616, which took 0.119 ms + +iter_count = 36, r_2norm = 4.611e-06, tol*||rhs|| = 8.673e-06 + +Anderson update took 9.819 ms, out of which F'*F took 3.073 ms; b-Ax took 20.183 ms, out of which Lap took 18.667 ms +WARNING: The density after mixing has negative components! +rank = 0, Mixing (+ precond) took 40.738 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -7.99999992299465, int_rho = 7.99999992299454, int_b + int_rho = -1.101e-13, checking this took 0.097 ms +2-norm of RHS = 76.6868948091534, which took 0.164 ms + +iter_count = 72, r_2norm = 7.474e-04, tol*||rhs|| = 7.669e-04 + +Anderson update took 19.324 ms, out of which F'*F took 6.301 ms; b-Ax took 40.928 ms, out of which Lap took 37.806 ms +Solving Poisson took 75.166 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.090 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 94815) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.139 ms + +This SCF took 231.014 ms, scf error = 1.679e-03 +------------- +SCF iter 9 +------------- + + Chebfilt 9, in Chebyshev filtering, lambda_cutoff = 0.116863, lowerbound = -0.874532, upperbound = 38.598252 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (9 columns, degree = 17): 98.575 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.853 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.861 ms +rank = 0, finding HY took 4.728 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 1.107 ms +Rank 0, Project_Hamiltonian used 6.730 ms +Total time for projection: 6.733 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.033 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.013 ms +rank = 0, Solve_Generalized_EigenProblem used 0.060 ms + first calculated eigval = -0.873475885496655 + last calculated eigval = 0.017607869100637 +The last 9 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 8): +lambda[ 1] = -0.87347588549666 +lambda[ 2] = -0.44518249270060 +lambda[ 3] = -0.34005321184454 +lambda[ 4] = -0.29634051149782 +lambda[ 5] = -0.15422756214561 +lambda[ 6] = -0.01751125012538 +lambda[ 7] = 0.01075343541311 +lambda[ 8] = 0.01461332547568 +lambda[ 9] = 0.01760786910064 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.083 ms +rank = 0, subspace rotation using ScaLAPACK took 0.865 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.880 ms + +Total time for subspace rotation: 0.881 ms +collect_all_lambda took: 0.004 ms +Calculate Efermi locally took: 0.006 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = -0.280120858822 calculate fermi energy took 0.013 ms +rank = 0, --- Calculate rho: sum over local bands took 0.490 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.002 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.041 ms +rank = 0, Calculating density and magnetization took 106.907 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.119 ms +rank = 0, Transfering density and magnetization took 0.130 ms +Etot = -18.027839452653 +Eband = -3.910104180259 +E1 = 7.705331067969 +E2 = -3.953660710970 +E3 = -5.595214243008 +Exc = -4.859913415072 +Esc = -26.512027877946 +Entropy = -0.000000001322 +dE = 0.000e+00, dEband = 2.550e-03 +rank = 0, Calculating/Estimating energy took 0.722 ms, Etot = -18.027839453, dEtot = 6.880e-06, dEband = 2.550e-03 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0203440014861, which took 0.150 ms + +iter_count = 36, r_2norm = 4.331e-06, tol*||rhs|| = 5.628e-06 + +Anderson update took 9.353 ms, out of which F'*F took 3.129 ms; b-Ax took 20.154 ms, out of which Lap took 18.615 ms +WARNING: The density after mixing has negative components! +rank = 0, Mixing (+ precond) took 40.252 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -7.99999992299465, int_rho = 7.99999992299453, int_b + int_rho = -1.181e-13, checking this took 0.126 ms +2-norm of RHS = 76.6956353972283, which took 0.119 ms + +iter_count = 54, r_2norm = 7.471e-04, tol*||rhs|| = 7.670e-04 + +Anderson update took 13.746 ms, out of which F'*F took 4.614 ms; b-Ax took 30.089 ms, out of which Lap took 27.815 ms +Solving Poisson took 54.726 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.147 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 94815) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.188 ms + +This SCF took 210.816 ms, scf error = 2.235e-03 +------------- +SCF iter 10 +------------- + + Chebfilt 10, in Chebyshev filtering, lambda_cutoff = 0.117608, lowerbound = -0.873476, upperbound = 38.598252 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (9 columns, degree = 17): 98.367 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.854 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.866 ms +rank = 0, finding HY took 4.847 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 1.190 ms +Rank 0, Project_Hamiltonian used 6.941 ms +Total time for projection: 6.944 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.030 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.014 ms +rank = 0, Solve_Generalized_EigenProblem used 0.055 ms + first calculated eigval = -0.873944166920601 + last calculated eigval = 0.018078236353816 +The last 9 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 8): +lambda[ 1] = -0.87394416692060 +lambda[ 2] = -0.44556928008674 +lambda[ 3] = -0.34067955025282 +lambda[ 4] = -0.29675335145722 +lambda[ 5] = -0.15447214352489 +lambda[ 6] = -0.01762562502655 +lambda[ 7] = 0.01102433738633 +lambda[ 8] = 0.01323465548458 +lambda[ 9] = 0.01807823635382 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.058 ms +rank = 0, subspace rotation using ScaLAPACK took 0.825 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.837 ms + +Total time for subspace rotation: 0.838 ms +collect_all_lambda took: 0.003 ms +Calculate Efermi locally took: 0.004 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = -0.280533698790 calculate fermi energy took 0.010 ms +rank = 0, --- Calculate rho: sum over local bands took 0.432 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.001 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.044 ms +rank = 0, Calculating density and magnetization took 106.784 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.115 ms +rank = 0, Transfering density and magnetization took 0.123 ms +Etot = -18.027849242815 +Eband = -3.913892674583 +E1 = 7.708382724299 +E2 = -3.954672044094 +E3 = -5.593955882670 +Exc = -4.858939340026 +Esc = -26.512027877946 +Entropy = -0.000000001322 +dE = 0.000e+00, dEband = 1.263e-03 +rank = 0, Calculating/Estimating energy took 0.705 ms, Etot = -18.027849243, dEtot = 3.263e-06, dEband = 1.263e-03 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0228770978934, which took 0.119 ms + +iter_count = 36, r_2norm = 4.098e-06, tol*||rhs|| = 6.329e-06 + +Anderson update took 9.169 ms, out of which F'*F took 3.051 ms; b-Ax took 19.916 ms, out of which Lap took 18.422 ms +WARNING: The density after mixing has negative components! +rank = 0, Mixing (+ precond) took 39.997 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -7.99999992299465, int_rho = 7.99999992299461, int_b + int_rho = -3.197e-14, checking this took 0.150 ms +2-norm of RHS = 76.7004073249775, which took 0.129 ms + +iter_count = 42, r_2norm = 6.019e-04, tol*||rhs|| = 7.670e-04 + +Anderson update took 10.757 ms, out of which F'*F took 3.541 ms; b-Ax took 23.066 ms, out of which Lap took 21.328 ms +Solving Poisson took 42.791 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.086 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 94815) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.119 ms + +This SCF took 198.529 ms, scf error = 3.400e-03 +------------- +SCF iter 11 +------------- + + Chebfilt 11, in Chebyshev filtering, lambda_cutoff = 0.118078, lowerbound = -0.873944, upperbound = 38.598252 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (9 columns, degree = 17): 97.986 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.903 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.915 ms +rank = 0, finding HY took 4.804 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 1.053 ms +Rank 0, Project_Hamiltonian used 6.804 ms +Total time for projection: 6.806 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.027 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.011 ms +rank = 0, Solve_Generalized_EigenProblem used 0.047 ms + first calculated eigval = -0.874069731174722 + last calculated eigval = 0.017923590267920 +The last 9 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 8): +lambda[ 1] = -0.87406973117472 +lambda[ 2] = -0.44564682375809 +lambda[ 3] = -0.34084725701127 +lambda[ 4] = -0.29684580596506 +lambda[ 5] = -0.15444373869819 +lambda[ 6] = -0.01715639609400 +lambda[ 7] = 0.01128690563329 +lambda[ 8] = 0.01440125322181 +lambda[ 9] = 0.01792359026792 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.050 ms +rank = 0, subspace rotation using ScaLAPACK took 0.831 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.878 ms + +Total time for subspace rotation: 0.879 ms +collect_all_lambda took: 0.004 ms +Calculate Efermi locally took: 0.006 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = -0.280626153298 calculate fermi energy took 0.026 ms +rank = 0, --- Calculate rho: sum over local bands took 0.502 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.002 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.082 ms +rank = 0, Calculating density and magnetization took 106.427 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.085 ms +rank = 0, Transfering density and magnetization took 0.096 ms +Etot = -18.027836675458 +Eband = -3.914819212960 +E1 = 7.709206166702 +E2 = -3.954816299674 +E3 = -5.593816027979 +Exc = -4.858828077585 +Esc = -26.512027877946 +Entropy = -0.000000001322 +dE = 0.000e+00, dEband = 3.088e-04 +rank = 0, Calculating/Estimating energy took 0.803 ms, Etot = -18.027836675, dEtot = 4.189e-06, dEband = 3.088e-04 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0222574140578, which took 0.127 ms + +iter_count = 36, r_2norm = 3.998e-06, tol*||rhs|| = 6.157e-06 + +Anderson update took 9.351 ms, out of which F'*F took 3.024 ms; b-Ax took 19.762 ms, out of which Lap took 18.273 ms +WARNING: The density after mixing has negative components! +rank = 0, Mixing (+ precond) took 40.121 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -7.99999992299465, int_rho = 7.99999992299465, int_b + int_rho = 3.553e-15, checking this took 0.097 ms +2-norm of RHS = 76.6969282474946, which took 0.156 ms + +iter_count = 30, r_2norm = 7.391e-04, tol*||rhs|| = 7.670e-04 + +Anderson update took 8.186 ms, out of which F'*F took 2.721 ms; b-Ax took 17.423 ms, out of which Lap took 16.074 ms +Solving Poisson took 32.310 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.087 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 94815) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.117 ms + +This SCF took 187.956 ms, scf error = 3.860e-03 +------------- +SCF iter 12 +------------- + + Chebfilt 12, in Chebyshev filtering, lambda_cutoff = 0.117924, lowerbound = -0.874070, upperbound = 38.598252 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (9 columns, degree = 17): 99.079 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.977 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 1.094 ms +rank = 0, finding HY took 4.902 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 1.043 ms +Rank 0, Project_Hamiltonian used 7.089 ms +Total time for projection: 7.091 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.033 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.014 ms +rank = 0, Solve_Generalized_EigenProblem used 0.056 ms + first calculated eigval = -0.873864779376477 + last calculated eigval = 0.017263171532953 +The last 9 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 8): +lambda[ 1] = -0.87386477937648 +lambda[ 2] = -0.44548545391727 +lambda[ 3] = -0.34061630005073 +lambda[ 4] = -0.29667321574304 +lambda[ 5] = -0.15437401424074 +lambda[ 6] = -0.01786076901795 +lambda[ 7] = 0.01060319967181 +lambda[ 8] = 0.01307791344080 +lambda[ 9] = 0.01726317153295 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.059 ms +rank = 0, subspace rotation using ScaLAPACK took 0.900 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.915 ms + +Total time for subspace rotation: 0.916 ms +collect_all_lambda took: 0.003 ms +Calculate Efermi locally took: 0.006 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = -0.280453563073 calculate fermi energy took 0.019 ms +rank = 0, --- Calculate rho: sum over local bands took 0.441 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.002 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.042 ms +rank = 0, Calculating density and magnetization took 107.751 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.131 ms +rank = 0, Transfering density and magnetization took 0.141 ms +Etot = -18.027843235820 +Eband = -3.913279475330 +E1 = 7.708091757318 +E2 = -3.954315788195 +E3 = -5.594103720390 +Exc = -4.859047147124 +Esc = -26.512027877946 +Entropy = -0.000000001322 +dE = 0.000e+00, dEband = 5.132e-04 +rank = 0, Calculating/Estimating energy took 0.780 ms, Etot = -18.027843236, dEtot = 2.187e-06, dEband = 5.132e-04 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0252890629066, which took 0.125 ms + +iter_count = 36, r_2norm = 3.489e-06, tol*||rhs|| = 6.996e-06 + +Anderson update took 9.262 ms, out of which F'*F took 3.026 ms; b-Ax took 19.906 ms, out of which Lap took 18.394 ms +WARNING: The density after mixing has negative components! +rank = 0, Mixing (+ precond) took 39.933 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -7.99999992299465, int_rho = 7.99999992299463, int_b + int_rho = -1.599e-14, checking this took 0.121 ms +2-norm of RHS = 76.7036118340322, which took 0.159 ms + +iter_count = 60, r_2norm = 6.446e-04, tol*||rhs|| = 7.670e-04 + +Anderson update took 15.508 ms, out of which F'*F took 5.087 ms; b-Ax took 33.265 ms, out of which Lap took 30.700 ms +Solving Poisson took 61.060 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.092 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 94815) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.127 ms + +This SCF took 217.827 ms, scf error = 3.513e-03 +------------- +SCF iter 13 +------------- + + Chebfilt 13, in Chebyshev filtering, lambda_cutoff = 0.117263, lowerbound = -0.873865, upperbound = 38.598252 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (9 columns, degree = 17): 97.597 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.908 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.917 ms +rank = 0, finding HY took 4.731 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 1.051 ms +Rank 0, Project_Hamiltonian used 6.735 ms +Total time for projection: 6.737 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.033 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.015 ms +rank = 0, Solve_Generalized_EigenProblem used 0.122 ms + first calculated eigval = -0.873915511478559 + last calculated eigval = 0.017055743696974 +The last 9 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 8): +lambda[ 1] = -0.87391551147856 +lambda[ 2] = -0.44549189693061 +lambda[ 3] = -0.34076073981924 +lambda[ 4] = -0.29673351016304 +lambda[ 5] = -0.15441814855502 +lambda[ 6] = -0.01866815487433 +lambda[ 7] = 0.00969240850968 +lambda[ 8] = 0.01157583441902 +lambda[ 9] = 0.01705574369697 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.141 ms +rank = 0, subspace rotation using ScaLAPACK took 0.919 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.962 ms + +Total time for subspace rotation: 0.963 ms +collect_all_lambda took: 0.003 ms +Calculate Efermi locally took: 0.006 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = -0.280513857486 calculate fermi energy took 0.021 ms +rank = 0, --- Calculate rho: sum over local bands took 0.555 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.001 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.048 ms +rank = 0, Calculating density and magnetization took 106.144 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.084 ms +rank = 0, Transfering density and magnetization took 0.090 ms +Etot = -18.027893865522 +Eband = -3.913803293933 +E1 = 7.708901227970 +E2 = -3.954048677049 +E3 = -5.593688414003 +Exc = -4.858701011343 +Esc = -26.512027877946 +Entropy = -0.000000001322 +dE = 0.000e+00, dEband = 1.746e-04 +rank = 0, Calculating/Estimating energy took 0.712 ms, Etot = -18.027893866, dEtot = 1.688e-05, dEband = 1.746e-04 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0164101743802, which took 0.119 ms + +iter_count = 36, r_2norm = 3.079e-06, tol*||rhs|| = 4.540e-06 + +Anderson update took 9.290 ms, out of which F'*F took 3.079 ms; b-Ax took 19.866 ms, out of which Lap took 18.376 ms +WARNING: The density after mixing has negative components! +rank = 0, Mixing (+ precond) took 40.060 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -7.99999992299465, int_rho = 7.99999992299477, int_b + int_rho = 1.261e-13, checking this took 0.098 ms +2-norm of RHS = 76.7094875822010, which took 0.157 ms + +iter_count = 54, r_2norm = 7.537e-04, tol*||rhs|| = 7.671e-04 + +Anderson update took 13.823 ms, out of which F'*F took 4.596 ms; b-Ax took 30.020 ms, out of which Lap took 27.760 ms +Solving Poisson took 54.983 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.090 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 94815) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.147 ms + +This SCF took 210.073 ms, scf error = 4.069e-03 +------------- +SCF iter 14 +------------- + + Chebfilt 14, in Chebyshev filtering, lambda_cutoff = 0.117056, lowerbound = -0.873916, upperbound = 38.598252 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (9 columns, degree = 17): 97.925 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.871 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.883 ms +rank = 0, finding HY took 4.898 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 1.125 ms +Rank 0, Project_Hamiltonian used 6.938 ms +Total time for projection: 6.940 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.031 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.014 ms +rank = 0, Solve_Generalized_EigenProblem used 0.052 ms + first calculated eigval = -0.874466452254546 + last calculated eigval = 0.018129280725032 +The last 9 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 8): +lambda[ 1] = -0.87446645225455 +lambda[ 2] = -0.44597501197584 +lambda[ 3] = -0.34138432854703 +lambda[ 4] = -0.29724907962204 +lambda[ 5] = -0.15482708530076 +lambda[ 6] = -0.01829708412770 +lambda[ 7] = 0.00871628884419 +lambda[ 8] = 0.01235140932870 +lambda[ 9] = 0.01812928072503 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.055 ms +rank = 0, subspace rotation using ScaLAPACK took 0.865 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.881 ms + +Total time for subspace rotation: 0.882 ms +collect_all_lambda took: 0.003 ms +Calculate Efermi locally took: 0.005 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = -0.281029426953 calculate fermi energy took 0.018 ms +rank = 0, --- Calculate rho: sum over local bands took 0.427 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.001 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.097 ms +rank = 0, Calculating density and magnetization took 106.424 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.084 ms +rank = 0, Transfering density and magnetization took 0.122 ms +Etot = -18.027931966104 +Eband = -3.918149721909 +E1 = 7.711788444562 +E2 = -3.955675936749 +E3 = -5.592758039914 +Exc = -4.857976786151 +Esc = -26.512027877946 +Entropy = -0.000000001322 +dE = 0.000e+00, dEband = 1.449e-03 +rank = 0, Calculating/Estimating energy took 0.856 ms, Etot = -18.027931966, dEtot = 1.270e-05, dEband = 1.449e-03 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0129014644406, which took 0.119 ms + +iter_count = 36, r_2norm = 2.799e-06, tol*||rhs|| = 3.569e-06 + +Anderson update took 9.232 ms, out of which F'*F took 3.070 ms; b-Ax took 19.824 ms, out of which Lap took 18.334 ms +WARNING: The density after mixing has negative components! +rank = 0, Mixing (+ precond) took 39.930 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -7.99999992299465, int_rho = 7.99999992299455, int_b + int_rho = -9.770e-14, checking this took 0.141 ms +2-norm of RHS = 76.7062914050353, which took 0.168 ms + +iter_count = 54, r_2norm = 5.681e-04, tol*||rhs|| = 7.671e-04 + +Anderson update took 14.300 ms, out of which F'*F took 4.641 ms; b-Ax took 30.184 ms, out of which Lap took 27.872 ms +Solving Poisson took 55.716 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.087 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 94815) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.125 ms + +This SCF took 211.270 ms, scf error = 4.743e-03 +------------- +SCF iter 15 +------------- + + Chebfilt 15, in Chebyshev filtering, lambda_cutoff = 0.118129, lowerbound = -0.874466, upperbound = 38.598252 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (9 columns, degree = 17): 98.137 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.859 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.869 ms +rank = 0, finding HY took 4.726 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 1.069 ms +Rank 0, Project_Hamiltonian used 6.697 ms +Total time for projection: 6.699 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.032 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.012 ms +rank = 0, Solve_Generalized_EigenProblem used 0.053 ms + first calculated eigval = -0.873698682932328 + last calculated eigval = 0.017877363391807 +The last 9 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 8): +lambda[ 1] = -0.87369868293233 +lambda[ 2] = -0.44530310645540 +lambda[ 3] = -0.34059132844017 +lambda[ 4] = -0.29655876995211 +lambda[ 5] = -0.15431377159441 +lambda[ 6] = -0.01778698919876 +lambda[ 7] = 0.00977982850006 +lambda[ 8] = 0.01223440382716 +lambda[ 9] = 0.01787736339181 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.056 ms +rank = 0, subspace rotation using ScaLAPACK took 0.884 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.899 ms + +Total time for subspace rotation: 0.900 ms +collect_all_lambda took: 0.003 ms +Calculate Efermi locally took: 0.005 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = -0.280339117285 calculate fermi energy took 0.011 ms +rank = 0, --- Calculate rho: sum over local bands took 0.530 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.001 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.122 ms +rank = 0, Calculating density and magnetization took 106.536 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.141 ms +rank = 0, Transfering density and magnetization took 0.149 ms +Etot = -18.027925630343 +Eband = -3.912303752723 +E1 = 7.708247601093 +E2 = -3.953127483566 +E3 = -5.593866960390 +Exc = -4.858836043401 +Esc = -26.512027877946 +Entropy = -0.000000001322 +dE = 0.000e+00, dEband = 1.949e-03 +rank = 0, Calculating/Estimating energy took 0.789 ms, Etot = -18.027925630, dEtot = 2.112e-06, dEband = 1.949e-03 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0165239617521, which took 0.126 ms + +iter_count = 36, r_2norm = 2.609e-06, tol*||rhs|| = 4.571e-06 + +Anderson update took 9.219 ms, out of which F'*F took 3.083 ms; b-Ax took 19.836 ms, out of which Lap took 18.331 ms +WARNING: The density after mixing has negative components! +rank = 0, Mixing (+ precond) took 39.861 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -7.99999992299465, int_rho = 7.99999992299461, int_b + int_rho = -3.109e-14, checking this took 0.097 ms +2-norm of RHS = 76.7132048017957, which took 0.146 ms + +iter_count = 54, r_2norm = 5.514e-04, tol*||rhs|| = 7.671e-04 + +Anderson update took 13.829 ms, out of which F'*F took 4.548 ms; b-Ax took 29.860 ms, out of which Lap took 27.618 ms +Solving Poisson took 54.694 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.093 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 94815) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.127 ms + +This SCF took 210.170 ms, scf error = 4.110e-03 +------------- +SCF iter 16 +------------- + + Chebfilt 16, in Chebyshev filtering, lambda_cutoff = 0.117877, lowerbound = -0.873699, upperbound = 38.598252 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (9 columns, degree = 17): 99.732 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.951 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.965 ms +rank = 0, finding HY took 4.991 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 1.104 ms +Rank 0, Project_Hamiltonian used 7.108 ms +Total time for projection: 7.110 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.035 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.013 ms +rank = 0, Solve_Generalized_EigenProblem used 0.056 ms + first calculated eigval = -0.873832796014180 + last calculated eigval = 0.020869698723646 +The last 9 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 8): +lambda[ 1] = -0.87383279601418 +lambda[ 2] = -0.44536811851580 +lambda[ 3] = -0.34082151683621 +lambda[ 4] = -0.29666345609511 +lambda[ 5] = -0.15437985301714 +lambda[ 6] = -0.01391176634545 +lambda[ 7] = 0.01267984528239 +lambda[ 8] = 0.01522411950245 +lambda[ 9] = 0.02086969872365 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.060 ms +rank = 0, subspace rotation using ScaLAPACK took 0.942 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.962 ms + +Total time for subspace rotation: 0.963 ms +collect_all_lambda took: 0.005 ms +Calculate Efermi locally took: 0.005 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = -0.280443803421 calculate fermi energy took 0.014 ms +rank = 0, --- Calculate rho: sum over local bands took 0.452 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.002 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.044 ms +rank = 0, Calculating density and magnetization took 108.457 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.086 ms +rank = 0, Transfering density and magnetization took 0.093 ms +Etot = -18.027976937731 +Eband = -3.913371752078 +E1 = 7.709592149362 +E2 = -3.952987812595 +E3 = -5.593090158529 +Exc = -4.858247426871 +Esc = -26.512027877946 +Entropy = -0.000000001322 +dE = 0.000e+00, dEband = 3.560e-04 +rank = 0, Calculating/Estimating energy took 0.797 ms, Etot = -18.027976938, dEtot = 1.710e-05, dEband = 3.560e-04 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0156573085113, which took 0.127 ms + +iter_count = 36, r_2norm = 2.651e-06, tol*||rhs|| = 4.332e-06 + +Anderson update took 9.561 ms, out of which F'*F took 3.075 ms; b-Ax took 20.184 ms, out of which Lap took 18.643 ms +WARNING: The density after mixing has negative components! +rank = 0, Mixing (+ precond) took 40.663 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -7.99999992299465, int_rho = 7.99999992299464, int_b + int_rho = -7.994e-15, checking this took 0.126 ms +2-norm of RHS = 76.7119247791878, which took 0.153 ms + +iter_count = 18, r_2norm = 6.805e-04, tol*||rhs|| = 7.671e-04 + +Anderson update took 4.846 ms, out of which F'*F took 1.619 ms; b-Ax took 10.697 ms, out of which Lap took 9.903 ms +Solving Poisson took 20.139 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.092 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 94815) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.126 ms + +This SCF took 178.423 ms, scf error = 4.885e-03 +------------- +SCF iter 17 +------------- + + Chebfilt 17, in Chebyshev filtering, lambda_cutoff = 0.120870, lowerbound = -0.873833, upperbound = 38.598252 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (9 columns, degree = 17): 98.315 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 1.224 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 1.232 ms +rank = 0, finding HY took 4.754 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 1.016 ms +Rank 0, Project_Hamiltonian used 7.042 ms +Total time for projection: 7.044 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.032 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.012 ms +rank = 0, Solve_Generalized_EigenProblem used 0.051 ms + first calculated eigval = -0.873778294439868 + last calculated eigval = 0.020466595468097 +The last 9 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 8): +lambda[ 1] = -0.87377829443987 +lambda[ 2] = -0.44532671205674 +lambda[ 3] = -0.34075059515176 +lambda[ 4] = -0.29662228125094 +lambda[ 5] = -0.15438450001052 +lambda[ 6] = -0.01389178798884 +lambda[ 7] = 0.01282118286277 +lambda[ 8] = 0.01515532803374 +lambda[ 9] = 0.02046659546810 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.054 ms +rank = 0, subspace rotation using ScaLAPACK took 0.707 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.718 ms + +Total time for subspace rotation: 0.719 ms +collect_all_lambda took: 0.004 ms +Calculate Efermi locally took: 0.006 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = -0.280402628583 calculate fermi energy took 0.018 ms +rank = 0, --- Calculate rho: sum over local bands took 0.443 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.002 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.043 ms +rank = 0, Calculating density and magnetization took 106.718 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.157 ms +rank = 0, Transfering density and magnetization took 0.169 ms +Etot = -18.027994665548 +Eband = -3.912955742957 +E1 = 7.709239317866 +E2 = -3.952882903054 +E3 = -5.593194490056 +Exc = -4.858327754299 +Esc = -26.512027877946 +Entropy = -0.000000001322 +dE = 0.000e+00, dEband = 1.387e-04 +rank = 0, Calculating/Estimating energy took 0.821 ms, Etot = -18.027994666, dEtot = 5.909e-06, dEband = 1.387e-04 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0207709138887, which took 0.127 ms + +iter_count = 36, r_2norm = 2.738e-06, tol*||rhs|| = 5.746e-06 + +Anderson update took 9.232 ms, out of which F'*F took 3.024 ms; b-Ax took 19.816 ms, out of which Lap took 18.328 ms +WARNING: The density after mixing has negative components! +rank = 0, Mixing (+ precond) took 40.007 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -7.99999992299465, int_rho = 7.99999992299472, int_b + int_rho = 7.105e-14, checking this took 0.096 ms +2-norm of RHS = 76.7184036379175, which took 0.159 ms + +iter_count = 42, r_2norm = 7.208e-04, tol*||rhs|| = 7.672e-04 + +Anderson update took 10.844 ms, out of which F'*F took 3.602 ms; b-Ax took 23.416 ms, out of which Lap took 21.658 ms +Solving Poisson took 43.150 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.093 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 94815) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.131 ms + +This SCF took 199.044 ms, scf error = 4.700e-03 +------------- +SCF iter 18 +------------- + + Chebfilt 18, in Chebyshev filtering, lambda_cutoff = 0.120467, lowerbound = -0.873778, upperbound = 38.598252 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (9 columns, degree = 17): 97.645 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.839 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.851 ms +rank = 0, finding HY took 4.883 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 1.138 ms +Rank 0, Project_Hamiltonian used 6.907 ms +Total time for projection: 6.909 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.031 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.013 ms +rank = 0, Solve_Generalized_EigenProblem used 0.050 ms + first calculated eigval = -0.874574900421182 + last calculated eigval = 0.020071773211959 +The last 9 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 8): +lambda[ 1] = -0.87457490042118 +lambda[ 2] = -0.44600671193041 +lambda[ 3] = -0.34161851841679 +lambda[ 4] = -0.29731366397551 +lambda[ 5] = -0.15483563074116 +lambda[ 6] = -0.01459510460583 +lambda[ 7] = 0.01263854965356 +lambda[ 8] = 0.01468702386316 +lambda[ 9] = 0.02007177321196 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.052 ms +rank = 0, subspace rotation using ScaLAPACK took 0.688 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.698 ms + +Total time for subspace rotation: 0.698 ms +collect_all_lambda took: 0.004 ms +Calculate Efermi locally took: 0.006 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = -0.281094011309 calculate fermi energy took 0.012 ms +rank = 0, --- Calculate rho: sum over local bands took 0.335 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.002 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.041 ms +rank = 0, Calculating density and magnetization took 105.764 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.081 ms +rank = 0, Transfering density and magnetization took 0.086 ms +Etot = -18.027991979844 +Eband = -3.919027566593 +E1 = 7.713183866877 +E2 = -3.955301527795 +E3 = -5.591897037404 +Exc = -4.857318966059 +Esc = -26.512027877946 +Entropy = -0.000000001322 +dE = 0.000e+00, dEband = 2.024e-03 +rank = 0, Calculating/Estimating energy took 0.612 ms, Etot = -18.027991980, dEtot = 8.952e-07, dEband = 2.024e-03 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0125758347977, which took 0.119 ms + +iter_count = 36, r_2norm = 2.259e-06, tol*||rhs|| = 3.479e-06 + +Anderson update took 9.255 ms, out of which F'*F took 3.026 ms; b-Ax took 19.906 ms, out of which Lap took 18.383 ms +WARNING: The density after mixing has negative components! +rank = 0, Mixing (+ precond) took 40.166 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -7.99999992299465, int_rho = 7.99999992299461, int_b + int_rho = -3.642e-14, checking this took 0.159 ms +2-norm of RHS = 76.7172638809355, which took 0.128 ms + +iter_count = 66, r_2norm = 5.521e-04, tol*||rhs|| = 7.672e-04 + +Anderson update took 16.948 ms, out of which F'*F took 5.560 ms; b-Ax took 36.606 ms, out of which Lap took 33.791 ms +Solving Poisson took 66.860 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.088 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 94815) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.122 ms + +This SCF took 221.724 ms, scf error = 5.684e-03 +------------- +SCF iter 19 +------------- + + Chebfilt 19, in Chebyshev filtering, lambda_cutoff = 0.120072, lowerbound = -0.874575, upperbound = 38.598252 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (9 columns, degree = 17): 97.415 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.894 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.917 ms +rank = 0, finding HY took 4.860 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 1.030 ms +Rank 0, Project_Hamiltonian used 6.860 ms +Total time for projection: 6.862 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.030 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.012 ms +rank = 0, Solve_Generalized_EigenProblem used 0.050 ms + first calculated eigval = -0.873515997625922 + last calculated eigval = 0.021480691944013 +The last 9 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 8): +lambda[ 1] = -0.87351599762592 +lambda[ 2] = -0.44502229923548 +lambda[ 3] = -0.34058749709810 +lambda[ 4] = -0.29634631309546 +lambda[ 5] = -0.15410421583180 +lambda[ 6] = -0.01190846738465 +lambda[ 7] = 0.01328686962069 +lambda[ 8] = 0.01724882742417 +lambda[ 9] = 0.02148069194401 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.053 ms +rank = 0, subspace rotation using ScaLAPACK took 0.863 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.877 ms + +Total time for subspace rotation: 0.878 ms +collect_all_lambda took: 0.003 ms +Calculate Efermi locally took: 0.005 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = -0.280126660429 calculate fermi energy took 0.012 ms +rank = 0, --- Calculate rho: sum over local bands took 0.457 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.001 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.042 ms +rank = 0, Calculating density and magnetization took 105.809 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.137 ms +rank = 0, Transfering density and magnetization took 0.146 ms +Etot = -18.028028980005 +Eband = -3.910944191290 +E1 = 7.708866279676 +E2 = -3.951317067640 +E3 = -5.592805208598 +Exc = -4.858045465360 +Esc = -26.512027877946 +Entropy = -0.000000001322 +dE = 0.000e+00, dEband = 2.694e-03 +rank = 0, Calculating/Estimating energy took 0.794 ms, Etot = -18.028028980, dEtot = 1.233e-05, dEband = 2.694e-03 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0110882446046, which took 0.123 ms + +iter_count = 36, r_2norm = 1.961e-06, tol*||rhs|| = 3.067e-06 + +Anderson update took 9.268 ms, out of which F'*F took 3.032 ms; b-Ax took 19.910 ms, out of which Lap took 18.397 ms +WARNING: The density after mixing has negative components! +rank = 0, Mixing (+ precond) took 40.041 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -7.99999992299465, int_rho = 7.99999992299463, int_b + int_rho = -1.332e-14, checking this took 0.100 ms +2-norm of RHS = 76.7178504528716, which took 0.157 ms + +iter_count = 42, r_2norm = 7.327e-04, tol*||rhs|| = 7.672e-04 + +Anderson update took 10.747 ms, out of which F'*F took 3.608 ms; b-Ax took 23.238 ms, out of which Lap took 21.472 ms +Solving Poisson took 42.784 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.087 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 94815) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.122 ms + +This SCF took 197.836 ms, scf error = 5.390e-03 +------------- +SCF iter 20 +------------- + + Chebfilt 20, in Chebyshev filtering, lambda_cutoff = 0.121481, lowerbound = -0.873516, upperbound = 38.598252 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (9 columns, degree = 17): 97.263 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.903 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.915 ms +rank = 0, finding HY took 4.794 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 1.027 ms +Rank 0, Project_Hamiltonian used 6.769 ms +Total time for projection: 6.771 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.028 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.011 ms +rank = 0, Solve_Generalized_EigenProblem used 0.048 ms + first calculated eigval = -0.873223834547363 + last calculated eigval = 0.021800921713102 +The last 9 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 8): +lambda[ 1] = -0.87322383454736 +lambda[ 2] = -0.44473052089361 +lambda[ 3] = -0.34029825375126 +lambda[ 4] = -0.29606213238672 +lambda[ 5] = -0.15388153828327 +lambda[ 6] = -0.01090862653508 +lambda[ 7] = 0.01381558250446 +lambda[ 8] = 0.01863464225441 +lambda[ 9] = 0.02180092171310 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.050 ms +rank = 0, subspace rotation using ScaLAPACK took 0.855 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.872 ms + +Total time for subspace rotation: 0.873 ms +collect_all_lambda took: 0.003 ms +Calculate Efermi locally took: 0.006 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = -0.279842479720 calculate fermi energy took 0.016 ms +rank = 0, --- Calculate rho: sum over local bands took 0.476 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.001 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.157 ms +rank = 0, Calculating density and magnetization took 105.757 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.084 ms +rank = 0, Transfering density and magnetization took 0.085 ms +Etot = -18.028054290635 +Eband = -3.908629460360 +E1 = 7.707724290340 +E2 = -3.950092460094 +E3 = -5.592955774654 +Exc = -4.858169476096 +Esc = -26.512027877946 +Entropy = -0.000000001322 +dE = 0.000e+00, dEband = 7.716e-04 +rank = 0, Calculating/Estimating energy took 0.966 ms, Etot = -18.028054291, dEtot = 8.437e-06, dEband = 7.716e-04 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0144242101019, which took 0.127 ms + +iter_count = 36, r_2norm = 1.773e-06, tol*||rhs|| = 3.990e-06 + +Anderson update took 9.236 ms, out of which F'*F took 3.064 ms; b-Ax took 19.847 ms, out of which Lap took 18.322 ms +WARNING: The density after mixing has negative components! +rank = 0, Mixing (+ precond) took 40.129 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -7.99999992299465, int_rho = 7.99999992299454, int_b + int_rho = -1.057e-13, checking this took 0.096 ms +2-norm of RHS = 76.7197950412753, which took 0.158 ms + +iter_count = 48, r_2norm = 7.411e-04, tol*||rhs|| = 7.672e-04 + +Anderson update took 12.305 ms, out of which F'*F took 4.078 ms; b-Ax took 26.537 ms, out of which Lap took 24.522 ms +Solving Poisson took 48.746 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.090 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 94815) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.120 ms + +This SCF took 203.820 ms, scf error = 5.353e-03 +------------- +SCF iter 21 +------------- + + Chebfilt 21, in Chebyshev filtering, lambda_cutoff = 0.121801, lowerbound = -0.873224, upperbound = 38.598252 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (9 columns, degree = 17): 97.590 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.955 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.970 ms +rank = 0, finding HY took 4.840 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 1.042 ms +Rank 0, Project_Hamiltonian used 6.885 ms +Total time for projection: 6.888 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.027 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.009 ms +rank = 0, Solve_Generalized_EigenProblem used 0.044 ms + first calculated eigval = -0.873179827774100 + last calculated eigval = 0.022137205921514 +The last 9 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 8): +lambda[ 1] = -0.87317982777410 +lambda[ 2] = -0.44465011907054 +lambda[ 3] = -0.34027434851030 +lambda[ 4] = -0.29599411685660 +lambda[ 5] = -0.15382090695036 +lambda[ 6] = -0.00975908369856 +lambda[ 7] = 0.01426961709544 +lambda[ 8] = 0.01999431267759 +lambda[ 9] = 0.02213720592151 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.053 ms +rank = 0, subspace rotation using ScaLAPACK took 0.861 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.876 ms + +Total time for subspace rotation: 0.877 ms +collect_all_lambda took: 0.002 ms +Calculate Efermi locally took: 0.004 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = -0.279774464180 calculate fermi energy took 0.018 ms +rank = 0, --- Calculate rho: sum over local bands took 0.398 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.001 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.047 ms +rank = 0, Calculating density and magnetization took 106.026 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.082 ms +rank = 0, Transfering density and magnetization took 0.092 ms +Etot = -18.028085557982 +Eband = -3.908196801630 +E1 = 7.707809600432 +E2 = -3.949628971354 +E3 = -5.592629668741 +Exc = -4.857929117611 +Esc = -26.512027877946 +Entropy = -0.000000001322 +dE = 0.000e+00, dEband = 1.442e-04 +rank = 0, Calculating/Estimating energy took 0.872 ms, Etot = -18.028085558, dEtot = 1.042e-05, dEband = 1.442e-04 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0121375065905, which took 0.128 ms + +iter_count = 36, r_2norm = 1.848e-06, tol*||rhs|| = 3.358e-06 + +Anderson update took 9.416 ms, out of which F'*F took 3.081 ms; b-Ax took 20.188 ms, out of which Lap took 18.673 ms +WARNING: The density after mixing has negative components! +rank = 0, Mixing (+ precond) took 40.807 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -7.99999992299465, int_rho = 7.99999992299451, int_b + int_rho = -1.377e-13, checking this took 0.125 ms +2-norm of RHS = 76.7199314235982, which took 0.155 ms + +iter_count = 18, r_2norm = 7.490e-04, tol*||rhs|| = 7.672e-04 + +Anderson update took 4.640 ms, out of which F'*F took 1.516 ms; b-Ax took 10.034 ms, out of which Lap took 9.285 ms +Solving Poisson took 19.057 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.097 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 94815) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.135 ms + +This SCF took 175.127 ms, scf error = 5.568e-03 +------------- +SCF iter 22 +------------- + + Chebfilt 22, in Chebyshev filtering, lambda_cutoff = 0.122137, lowerbound = -0.873180, upperbound = 38.598252 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (9 columns, degree = 17): 100.877 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.873 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.884 ms +rank = 0, finding HY took 4.863 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 1.197 ms +Rank 0, Project_Hamiltonian used 6.988 ms +Total time for projection: 6.991 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.036 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.013 ms +rank = 0, Solve_Generalized_EigenProblem used 0.059 ms + first calculated eigval = -0.873176559338424 + last calculated eigval = 0.021607643255056 +The last 9 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 8): +lambda[ 1] = -0.87317655933842 +lambda[ 2] = -0.44464471571132 +lambda[ 3] = -0.34026980505482 +lambda[ 4] = -0.29598904700820 +lambda[ 5] = -0.15379999079391 +lambda[ 6] = -0.01027390326724 +lambda[ 7] = 0.01386141323837 +lambda[ 8] = 0.01937776056196 +lambda[ 9] = 0.02160764325506 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.062 ms +rank = 0, subspace rotation using ScaLAPACK took 1.006 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 1.057 ms + +Total time for subspace rotation: 1.058 ms +collect_all_lambda took: 0.004 ms +Calculate Efermi locally took: 0.007 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = -0.279769394337 calculate fermi energy took 0.015 ms +rank = 0, --- Calculate rho: sum over local bands took 0.422 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.002 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.046 ms +rank = 0, Calculating density and magnetization took 109.552 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.119 ms +rank = 0, Transfering density and magnetization took 0.131 ms +Etot = -18.028086009853 +Eband = -3.908160231433 +E1 = 7.707788463149 +E2 = -3.949612407901 +E3 = -5.592613331912 +Exc = -4.857912102114 +Esc = -26.512027877946 +Entropy = -0.000000001322 +dE = 0.000e+00, dEband = 1.219e-05 +rank = 0, Calculating/Estimating energy took 0.797 ms, Etot = -18.028086010, dEtot = 1.506e-07, dEband = 1.219e-05 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0113319228831, which took 0.125 ms + +iter_count = 36, r_2norm = 1.864e-06, tol*||rhs|| = 3.135e-06 + +Anderson update took 9.210 ms, out of which F'*F took 3.050 ms; b-Ax took 19.900 ms, out of which Lap took 18.394 ms +WARNING: The density after mixing has negative components! +rank = 0, Mixing (+ precond) took 39.873 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -7.99999992299465, int_rho = 7.99999992299463, int_b + int_rho = -1.865e-14, checking this took 0.097 ms +2-norm of RHS = 76.7137594825991, which took 0.128 ms + +iter_count = 42, r_2norm = 7.494e-04, tol*||rhs|| = 7.671e-04 + +Anderson update took 10.774 ms, out of which F'*F took 3.542 ms; b-Ax took 23.300 ms, out of which Lap took 21.554 ms +Solving Poisson took 42.968 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.090 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 94815) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.122 ms + +This SCF took 201.503 ms, scf error = 5.573e-03 +------------- +SCF iter 23 +------------- + + Chebfilt 23, in Chebyshev filtering, lambda_cutoff = 0.121608, lowerbound = -0.873177, upperbound = 38.598252 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (9 columns, degree = 17): 98.785 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.939 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.950 ms +rank = 0, finding HY took 4.737 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 1.159 ms +Rank 0, Project_Hamiltonian used 6.885 ms +Total time for projection: 6.888 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.045 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.020 ms +rank = 0, Solve_Generalized_EigenProblem used 0.073 ms + first calculated eigval = -0.873017184949178 + last calculated eigval = 0.019825450585466 +The last 9 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 8): +lambda[ 1] = -0.87301718494918 +lambda[ 2] = -0.44453519893849 +lambda[ 3] = -0.34003123765401 +lambda[ 4] = -0.29585408040104 +lambda[ 5] = -0.15375380300379 +lambda[ 6] = -0.01218979408652 +lambda[ 7] = 0.01286921864810 +lambda[ 8] = 0.01777416682526 +lambda[ 9] = 0.01982545058547 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.077 ms +rank = 0, subspace rotation using ScaLAPACK took 1.006 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 1.023 ms + +Total time for subspace rotation: 1.024 ms +collect_all_lambda took: 0.004 ms +Calculate Efermi locally took: 0.005 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = -0.279634427734 calculate fermi energy took 0.012 ms +rank = 0, --- Calculate rho: sum over local bands took 0.476 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.002 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.043 ms +rank = 0, Calculating density and magnetization took 107.402 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.102 ms +rank = 0, Transfering density and magnetization took 0.108 ms +Etot = -18.028070016959 +Eband = -3.906875381103 +E1 = 7.706512300327 +E2 = -3.949496279324 +E3 = -5.593165741615 +Exc = -4.858341077853 +Esc = -26.512027877946 +Entropy = -0.000000001322 +dE = 0.000e+00, dEband = 4.283e-04 +rank = 0, Calculating/Estimating energy took 0.721 ms, Etot = -18.028070017, dEtot = 5.331e-06, dEband = 4.283e-04 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0114876504790, which took 0.119 ms + +iter_count = 36, r_2norm = 1.983e-06, tol*||rhs|| = 3.178e-06 + +Anderson update took 9.299 ms, out of which F'*F took 3.048 ms; b-Ax took 19.863 ms, out of which Lap took 18.352 ms +WARNING: The density after mixing has negative components! +rank = 0, Mixing (+ precond) took 39.831 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -7.99999992299465, int_rho = 7.99999992299462, int_b + int_rho = -3.020e-14, checking this took 0.113 ms +2-norm of RHS = 76.7142310478684, which took 0.159 ms + +iter_count = 12, r_2norm = 7.409e-04, tol*||rhs|| = 7.671e-04 + +Anderson update took 3.073 ms, out of which F'*F took 1.022 ms; b-Ax took 6.849 ms, out of which Lap took 6.348 ms +Solving Poisson took 13.198 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.087 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 94815) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.130 ms + +This SCF took 169.471 ms, scf error = 4.968e-03 +------------- +SCF iter 24 +------------- + + Chebfilt 24, in Chebyshev filtering, lambda_cutoff = 0.119825, lowerbound = -0.873017, upperbound = 38.598252 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (9 columns, degree = 17): 98.833 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.863 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.874 ms +rank = 0, finding HY took 4.756 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 1.077 ms +Rank 0, Project_Hamiltonian used 6.740 ms +Total time for projection: 6.742 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.032 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.011 ms +rank = 0, Solve_Generalized_EigenProblem used 0.057 ms + first calculated eigval = -0.873080686960464 + last calculated eigval = 0.020074915284831 +The last 9 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 8): +lambda[ 1] = -0.87308068696046 +lambda[ 2] = -0.44459192471514 +lambda[ 3] = -0.34010037222926 +lambda[ 4] = -0.29591601649509 +lambda[ 5] = -0.15382354701927 +lambda[ 6] = -0.01184709062610 +lambda[ 7] = 0.01284716445622 +lambda[ 8] = 0.01794987844781 +lambda[ 9] = 0.02007491528483 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.060 ms +rank = 0, subspace rotation using ScaLAPACK took 0.914 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.929 ms + +Total time for subspace rotation: 0.930 ms +collect_all_lambda took: 0.003 ms +Calculate Efermi locally took: 0.006 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = -0.279696363820 calculate fermi energy took 0.012 ms +rank = 0, --- Calculate rho: sum over local bands took 0.523 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.001 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.043 ms +rank = 0, Calculating density and magnetization took 107.215 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.089 ms +rank = 0, Transfering density and magnetization took 0.108 ms +Etot = -18.028084431986 +Eband = -3.907377978013 +E1 = 7.706845506126 +E2 = -3.949686518283 +E3 = -5.593013375958 +Exc = -4.858223975071 +Esc = -26.512027877946 +Entropy = -0.000000001322 +dE = 0.000e+00, dEband = 1.675e-04 +rank = 0, Calculating/Estimating energy took 0.801 ms, Etot = -18.028084432, dEtot = 4.805e-06, dEband = 1.675e-04 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0134704021113, which took 0.119 ms + +iter_count = 36, r_2norm = 1.930e-06, tol*||rhs|| = 3.727e-06 + +Anderson update took 9.235 ms, out of which F'*F took 3.201 ms; b-Ax took 20.032 ms, out of which Lap took 18.521 ms +WARNING: The density after mixing has negative components! +rank = 0, Mixing (+ precond) took 39.941 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -7.99999992299465, int_rho = 7.99999992299478, int_b + int_rho = 1.306e-13, checking this took 0.096 ms +2-norm of RHS = 76.7137741026773, which took 0.157 ms + +iter_count = 30, r_2norm = 7.208e-04, tol*||rhs|| = 7.671e-04 + +Anderson update took 7.658 ms, out of which F'*F took 2.575 ms; b-Ax took 16.828 ms, out of which Lap took 15.517 ms +Solving Poisson took 31.067 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.088 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 94815) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.124 ms + +This SCF took 187.474 ms, scf error = 5.014e-03 +------------- +SCF iter 25 +------------- + + Chebfilt 25, in Chebyshev filtering, lambda_cutoff = 0.120075, lowerbound = -0.873081, upperbound = 38.598252 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (9 columns, degree = 17): 97.244 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.869 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.879 ms +rank = 0, finding HY took 4.802 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 1.181 ms +Rank 0, Project_Hamiltonian used 6.898 ms +Total time for projection: 6.900 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.030 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.011 ms +rank = 0, Solve_Generalized_EigenProblem used 0.058 ms + first calculated eigval = -0.872849850935406 + last calculated eigval = 0.019866150820715 +The last 9 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 8): +lambda[ 1] = -0.87284985093541 +lambda[ 2] = -0.44439376751012 +lambda[ 3] = -0.33985082552014 +lambda[ 4] = -0.29570972813222 +lambda[ 5] = -0.15361141104537 +lambda[ 6] = -0.01198603800308 +lambda[ 7] = 0.01325027582453 +lambda[ 8] = 0.01772470550049 +lambda[ 9] = 0.01986615082072 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.060 ms +rank = 0, subspace rotation using ScaLAPACK took 0.908 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.921 ms + +Total time for subspace rotation: 0.922 ms +collect_all_lambda took: 0.003 ms +Calculate Efermi locally took: 0.004 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = -0.279490075457 calculate fermi energy took 0.020 ms +rank = 0, --- Calculate rho: sum over local bands took 0.442 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.001 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.042 ms +rank = 0, Calculating density and magnetization took 105.703 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.082 ms +rank = 0, Transfering density and magnetization took 0.089 ms +Etot = -18.028060145311 +Eband = -3.905608321425 +E1 = 7.705748885561 +E2 = -3.948925814489 +E3 = -5.593474199032 +Exc = -4.858572843700 +Esc = -26.512027877946 +Entropy = -0.000000001322 +dE = 0.000e+00, dEband = 5.899e-04 +rank = 0, Calculating/Estimating energy took 0.843 ms, Etot = -18.028060145, dEtot = 8.096e-06, dEband = 5.899e-04 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0104707489281, which took 0.119 ms + +iter_count = 36, r_2norm = 2.004e-06, tol*||rhs|| = 2.897e-06 + +Anderson update took 9.232 ms, out of which F'*F took 3.031 ms; b-Ax took 19.792 ms, out of which Lap took 18.286 ms +WARNING: The density after mixing has negative components! +rank = 0, Mixing (+ precond) took 39.875 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -7.99999992299465, int_rho = 7.99999992299475, int_b + int_rho = 1.004e-13, checking this took 0.136 ms +2-norm of RHS = 76.7360392912243, which took 0.174 ms + +iter_count = 72, r_2norm = 6.205e-04, tol*||rhs|| = 7.674e-04 + +Anderson update took 18.460 ms, out of which F'*F took 6.075 ms; b-Ax took 39.736 ms, out of which Lap took 36.723 ms +Solving Poisson took 72.625 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.088 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 94815) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.124 ms + +This SCF took 227.374 ms, scf error = 4.737e-03 +------------- +SCF iter 26 +------------- + + Chebfilt 26, in Chebyshev filtering, lambda_cutoff = 0.119866, lowerbound = -0.872850, upperbound = 38.598252 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (9 columns, degree = 17): 97.315 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.868 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.909 ms +rank = 0, finding HY took 4.786 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 1.056 ms +Rank 0, Project_Hamiltonian used 6.816 ms +Total time for projection: 6.818 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.034 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.013 ms +rank = 0, Solve_Generalized_EigenProblem used 0.089 ms + first calculated eigval = -0.876325154761677 + last calculated eigval = 0.019719228537190 +The last 9 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 8): +lambda[ 1] = -0.87632515476168 +lambda[ 2] = -0.44750075150020 +lambda[ 3] = -0.34362814281218 +lambda[ 4] = -0.29888392433586 +lambda[ 5] = -0.15587526430505 +lambda[ 6] = -0.01380007463658 +lambda[ 7] = 0.01249589390763 +lambda[ 8] = 0.01636289782646 +lambda[ 9] = 0.01971922853719 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.092 ms +rank = 0, subspace rotation using ScaLAPACK took 0.939 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 1.001 ms + +Total time for subspace rotation: 1.002 ms +collect_all_lambda took: 0.003 ms +Calculate Efermi locally took: 0.005 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = -0.282664271659 calculate fermi energy took 0.011 ms +rank = 0, --- Calculate rho: sum over local bands took 0.496 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.002 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.043 ms +rank = 0, Calculating density and magnetization took 105.856 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.213 ms +rank = 0, Transfering density and magnetization took 0.250 ms +Etot = -18.028061186001 +Eband = -3.932675923804 +E1 = 7.722582119580 +E2 = -3.960255319745 +E3 = -5.588549450131 +Exc = -4.854744272384 +Esc = -26.512027877946 +Entropy = -0.000000001322 +dE = 0.000e+00, dEband = 9.023e-03 +rank = 0, Calculating/Estimating energy took 0.862 ms, Etot = -18.028061186, dEtot = 3.469e-07, dEband = 9.023e-03 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0069039252129, which took 0.183 ms + +iter_count = 36, r_2norm = 1.775e-06, tol*||rhs|| = 1.910e-06 + +Anderson update took 9.165 ms, out of which F'*F took 3.091 ms; b-Ax took 19.996 ms, out of which Lap took 18.437 ms +WARNING: The density after mixing has negative components! +rank = 0, Mixing (+ precond) took 40.116 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -7.99999992299465, int_rho = 7.99999992299457, int_b + int_rho = -7.816e-14, checking this took 0.128 ms +2-norm of RHS = 76.7187227757173, which took 0.128 ms + +iter_count = 72, r_2norm = 6.574e-04, tol*||rhs|| = 7.672e-04 + +Anderson update took 18.644 ms, out of which F'*F took 6.229 ms; b-Ax took 40.329 ms, out of which Lap took 37.241 ms +Solving Poisson took 73.381 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.091 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 94815) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.132 ms + +This SCF took 228.745 ms, scf error = 8.299e-03 +------------- +SCF iter 27 +------------- + + Chebfilt 27, in Chebyshev filtering, lambda_cutoff = 0.119719, lowerbound = -0.876325, upperbound = 38.598252 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (9 columns, degree = 17): 98.195 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.881 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.892 ms +rank = 0, finding HY took 4.727 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 1.041 ms +Rank 0, Project_Hamiltonian used 6.690 ms +Total time for projection: 6.692 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.031 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.012 ms +rank = 0, Solve_Generalized_EigenProblem used 0.051 ms + first calculated eigval = -0.872918205824156 + last calculated eigval = 0.022154319719056 +The last 9 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 8): +lambda[ 1] = -0.87291820582416 +lambda[ 2] = -0.44441284729853 +lambda[ 3] = -0.33998077414626 +lambda[ 4] = -0.29574622523724 +lambda[ 5] = -0.15361956114426 +lambda[ 6] = -0.00904215433324 +lambda[ 7] = 0.01476452727619 +lambda[ 8] = 0.01988643826487 +lambda[ 9] = 0.02215431971906 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.054 ms +rank = 0, subspace rotation using ScaLAPACK took 0.999 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 1.027 ms + +Total time for subspace rotation: 1.028 ms +collect_all_lambda took: 0.003 ms +Calculate Efermi locally took: 0.004 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = -0.279526572562 calculate fermi energy took 0.010 ms +rank = 0, --- Calculate rho: sum over local bands took 0.489 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.002 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.043 ms +rank = 0, Calculating density and magnetization took 106.587 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.134 ms +rank = 0, Transfering density and magnetization took 0.206 ms +Etot = -18.028082703054 +Eband = -3.906116082238 +E1 = 7.706553160946 +E2 = -3.948708070091 +E3 = -5.593059234913 +Exc = -4.858259207497 +Esc = -26.512027877946 +Entropy = -0.000000001322 +dE = 0.000e+00, dEband = 8.853e-03 +rank = 0, Calculating/Estimating energy took 0.782 ms, Etot = -18.028082703, dEtot = 7.172e-06, dEband = 8.853e-03 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0066342895620, which took 0.125 ms + +iter_count = 36, r_2norm = 1.326e-06, tol*||rhs|| = 1.835e-06 + +Anderson update took 9.173 ms, out of which F'*F took 3.074 ms; b-Ax took 19.874 ms, out of which Lap took 18.357 ms +WARNING: The density after mixing has negative components! +rank = 0, Mixing (+ precond) took 39.797 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -7.99999992299465, int_rho = 7.99999992299465, int_b + int_rho = 1.776e-15, checking this took 0.097 ms +2-norm of RHS = 76.7111022506750, which took 0.128 ms + +iter_count = 48, r_2norm = 6.894e-04, tol*||rhs|| = 7.671e-04 + +Anderson update took 12.236 ms, out of which F'*F took 4.046 ms; b-Ax took 26.918 ms, out of which Lap took 24.877 ms +Solving Poisson took 49.199 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.094 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 94815) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.129 ms + +This SCF took 204.773 ms, scf error = 5.288e-03 +------------- +SCF iter 28 +------------- + + Chebfilt 28, in Chebyshev filtering, lambda_cutoff = 0.122154, lowerbound = -0.872918, upperbound = 38.598252 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (9 columns, degree = 17): 98.678 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.891 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.903 ms +rank = 0, finding HY took 4.812 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 1.173 ms +Rank 0, Project_Hamiltonian used 6.928 ms +Total time for projection: 6.931 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.038 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.013 ms +rank = 0, Solve_Generalized_EigenProblem used 0.081 ms + first calculated eigval = -0.872079303722711 + last calculated eigval = 0.021150335588188 +The last 9 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 8): +lambda[ 1] = -0.87207930372271 +lambda[ 2] = -0.44367239935891 +lambda[ 3] = -0.33903621368378 +lambda[ 4] = -0.29498346446180 +lambda[ 5] = -0.15308471375216 +lambda[ 6] = -0.00948187388675 +lambda[ 7] = 0.01597250769982 +lambda[ 8] = 0.01936535358267 +lambda[ 9] = 0.02115033558819 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.103 ms +rank = 0, subspace rotation using ScaLAPACK took 1.129 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 1.151 ms + +Total time for subspace rotation: 1.152 ms +collect_all_lambda took: 0.004 ms +Calculate Efermi locally took: 0.007 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = -0.278763811795 calculate fermi energy took 0.019 ms +rank = 0, --- Calculate rho: sum over local bands took 0.489 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.001 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.042 ms +rank = 0, Calculating density and magnetization took 107.527 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.083 ms +rank = 0, Transfering density and magnetization took 0.088 ms +Etot = -18.028077611757 +Eband = -3.899542739739 +E1 = 7.702213840279 +E2 = -3.946144992400 +E3 = -5.594552652421 +Exc = -4.859418477849 +Esc = -26.512027877946 +Entropy = -0.000000001322 +dE = 0.000e+00, dEband = 2.191e-03 +rank = 0, Calculating/Estimating energy took 0.804 ms, Etot = -18.028077612, dEtot = 1.697e-06, dEband = 2.191e-03 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0046779632913, which took 0.119 ms + +iter_count = 36, r_2norm = 1.180e-06, tol*||rhs|| = 1.294e-06 + +Anderson update took 9.203 ms, out of which F'*F took 3.025 ms; b-Ax took 19.958 ms, out of which Lap took 18.472 ms +WARNING: The density after mixing has negative components! +rank = 0, Mixing (+ precond) took 40.122 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -7.99999992299465, int_rho = 7.99999992299456, int_b + int_rho = -8.882e-14, checking this took 0.158 ms +2-norm of RHS = 76.7080976187462, which took 0.171 ms + +iter_count = 42, r_2norm = 6.442e-04, tol*||rhs|| = 7.671e-04 + +Anderson update took 10.810 ms, out of which F'*F took 3.536 ms; b-Ax took 23.208 ms, out of which Lap took 21.447 ms +Solving Poisson took 43.068 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.091 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 94815) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.125 ms + +This SCF took 199.931 ms, scf error = 4.167e-03 +------------- +SCF iter 29 +------------- + + Chebfilt 29, in Chebyshev filtering, lambda_cutoff = 0.121150, lowerbound = -0.872079, upperbound = 38.598252 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (9 columns, degree = 17): 97.515 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.987 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.998 ms +rank = 0, finding HY took 4.809 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 1.054 ms +Rank 0, Project_Hamiltonian used 6.899 ms +Total time for projection: 6.902 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.030 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.012 ms +rank = 0, Solve_Generalized_EigenProblem used 0.048 ms + first calculated eigval = -0.871688195831200 + last calculated eigval = 0.020561440960683 +The last 9 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 8): +lambda[ 1] = -0.87168819583120 +lambda[ 2] = -0.44332892325980 +lambda[ 3] = -0.33860042358542 +lambda[ 4] = -0.29462426529556 +lambda[ 5] = -0.15283118912110 +lambda[ 6] = -0.00970190100098 +lambda[ 7] = 0.01745240499098 +lambda[ 8] = 0.01947330182754 +lambda[ 9] = 0.02056144096068 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.051 ms +rank = 0, subspace rotation using ScaLAPACK took 0.898 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.912 ms + +Total time for subspace rotation: 0.914 ms +collect_all_lambda took: 0.003 ms +Calculate Efermi locally took: 0.005 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = -0.278404612624 calculate fermi energy took 0.011 ms +rank = 0, --- Calculate rho: sum over local bands took 0.485 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.001 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.166 ms +rank = 0, Calculating density and magnetization took 106.123 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.089 ms +rank = 0, Transfering density and magnetization took 0.113 ms +Etot = -18.028072208313 +Eband = -3.896483593256 +E1 = 7.700250230201 +E2 = -3.944912392946 +E3 = -5.595186150925 +Exc = -4.859909509860 +Esc = -26.512027877946 +Entropy = -0.000000001322 +dE = 0.000e+00, dEband = 1.020e-03 +rank = 0, Calculating/Estimating energy took 0.967 ms, Etot = -18.028072208, dEtot = 1.801e-06, dEband = 1.020e-03 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0034298338408, which took 0.188 ms + +iter_count = 42, r_2norm = 2.789e-07, tol*||rhs|| = 9.488e-07 + +Anderson update took 11.235 ms, out of which F'*F took 3.634 ms; b-Ax took 23.488 ms, out of which Lap took 21.713 ms +WARNING: The density after mixing has negative components! +rank = 0, Mixing (+ precond) took 46.853 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -7.99999992299465, int_rho = 7.99999992299462, int_b + int_rho = -2.398e-14, checking this took 0.141 ms +2-norm of RHS = 76.7082170828917, which took 0.233 ms + +iter_count = 24, r_2norm = 6.310e-04, tol*||rhs|| = 7.671e-04 + +Anderson update took 6.158 ms, out of which F'*F took 2.092 ms; b-Ax took 13.379 ms, out of which Lap took 12.374 ms +Solving Poisson took 25.011 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.088 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 94815) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.124 ms + +This SCF took 187.229 ms, scf error = 3.685e-03 +------------- +SCF iter 30 +------------- + + Chebfilt 30, in Chebyshev filtering, lambda_cutoff = 0.120561, lowerbound = -0.871688, upperbound = 38.598252 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (9 columns, degree = 17): 100.243 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.905 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.916 ms +rank = 0, finding HY took 4.904 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 1.103 ms +Rank 0, Project_Hamiltonian used 6.972 ms +Total time for projection: 6.975 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.036 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.013 ms +rank = 0, Solve_Generalized_EigenProblem used 0.079 ms + first calculated eigval = -0.871689713107348 + last calculated eigval = 0.020198342413769 +The last 9 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 8): +lambda[ 1] = -0.87168971310735 +lambda[ 2] = -0.44332765688758 +lambda[ 3] = -0.33859928925851 +lambda[ 4] = -0.29462556968237 +lambda[ 5] = -0.15283396780545 +lambda[ 6] = -0.01025695565421 +lambda[ 7] = 0.01718506435828 +lambda[ 8] = 0.01917589805694 +lambda[ 9] = 0.02019834241377 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.093 ms +rank = 0, subspace rotation using ScaLAPACK took 0.991 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 1.017 ms + +Total time for subspace rotation: 1.018 ms +collect_all_lambda took: 0.043 ms +Calculate Efermi locally took: 0.005 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = -0.278405917008 calculate fermi energy took 0.060 ms +rank = 0, --- Calculate rho: sum over local bands took 0.444 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.002 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.045 ms +rank = 0, Calculating density and magnetization took 108.968 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.132 ms +rank = 0, Transfering density and magnetization took 0.140 ms +Etot = -18.028071439551 +Eband = -3.896484435184 +E1 = 7.700250555591 +E2 = -3.944911888235 +E3 = -5.595182279732 +Exc = -4.859903848657 +Esc = -26.512027877946 +Entropy = -0.000000001322 +dE = 0.000e+00, dEband = 2.806e-07 +rank = 0, Calculating/Estimating energy took 0.820 ms, Etot = -18.028071440, dEtot = 2.563e-07, dEband = 2.806e-07 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0039037827249, which took 0.123 ms + +iter_count = 36, r_2norm = 9.435e-07, tol*||rhs|| = 1.080e-06 + +Anderson update took 9.391 ms, out of which F'*F took 3.066 ms; b-Ax took 19.942 ms, out of which Lap took 18.400 ms +WARNING: The density after mixing has negative components! +rank = 0, Mixing (+ precond) took 40.154 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -7.99999992299465, int_rho = 7.99999992299453, int_b + int_rho = -1.146e-13, checking this took 0.129 ms +2-norm of RHS = 76.7148893419928, which took 0.148 ms + +iter_count = 42, r_2norm = 5.939e-04, tol*||rhs|| = 7.671e-04 + +Anderson update took 10.757 ms, out of which F'*F took 3.575 ms; b-Ax took 23.366 ms, out of which Lap took 21.623 ms +Solving Poisson took 42.876 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.088 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 94815) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.117 ms + +This SCF took 201.055 ms, scf error = 3.676e-03 +------------- +SCF iter 31 +------------- + + Chebfilt 31, in Chebyshev filtering, lambda_cutoff = 0.120198, lowerbound = -0.871690, upperbound = 38.598252 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (9 columns, degree = 17): 98.800 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.945 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.958 ms +rank = 0, finding HY took 4.849 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 1.047 ms +Rank 0, Project_Hamiltonian used 6.891 ms +Total time for projection: 6.894 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.032 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.013 ms +rank = 0, Solve_Generalized_EigenProblem used 0.055 ms + first calculated eigval = -0.872432576704903 + last calculated eigval = 0.019650928045156 +The last 9 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 8): +lambda[ 1] = -0.87243257670490 +lambda[ 2] = -0.44397680140733 +lambda[ 3] = -0.33943196149846 +lambda[ 4] = -0.29529634492533 +lambda[ 5] = -0.15332711387865 +lambda[ 6] = -0.01088811561909 +lambda[ 7] = 0.01644648841802 +lambda[ 8] = 0.01858363004616 +lambda[ 9] = 0.01965092804516 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.057 ms +rank = 0, subspace rotation using ScaLAPACK took 0.807 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.819 ms + +Total time for subspace rotation: 0.820 ms +collect_all_lambda took: 0.003 ms +Calculate Efermi locally took: 0.005 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = -0.279076692257 calculate fermi energy took 0.012 ms +rank = 0, --- Calculate rho: sum over local bands took 0.428 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.001 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.047 ms +rank = 0, Calculating density and magnetization took 107.272 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.091 ms +rank = 0, Transfering density and magnetization took 0.099 ms +Etot = -18.028089251818 +Eband = -3.902275346333 +E1 = 7.704067695403 +E2 = -3.947169350793 +E3 = -5.593843006501 +Exc = -4.858866078913 +Esc = -26.512027877946 +Entropy = -0.000000001322 +dE = 0.000e+00, dEband = 1.930e-03 +rank = 0, Calculating/Estimating energy took 0.920 ms, Etot = -18.028089252, dEtot = 5.937e-06, dEband = 1.930e-03 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0046560312067, which took 0.123 ms + +iter_count = 36, r_2norm = 7.968e-07, tol*||rhs|| = 1.288e-06 + +Anderson update took 9.553 ms, out of which F'*F took 3.145 ms; b-Ax took 20.523 ms, out of which Lap took 18.958 ms +WARNING: The density after mixing has negative components! +rank = 0, Mixing (+ precond) took 41.039 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -7.99999992299465, int_rho = 7.99999992299457, int_b + int_rho = -7.105e-14, checking this took 0.128 ms +2-norm of RHS = 76.6982274293796, which took 0.157 ms + +iter_count = 60, r_2norm = 7.330e-04, tol*||rhs|| = 7.670e-04 + +Anderson update took 15.479 ms, out of which F'*F took 5.061 ms; b-Ax took 33.459 ms, out of which Lap took 30.929 ms +Solving Poisson took 61.046 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.091 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 94815) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.131 ms + +This SCF took 218.570 ms, scf error = 4.646e-03 +------------- +SCF iter 32 +------------- + + Chebfilt 32, in Chebyshev filtering, lambda_cutoff = 0.119651, lowerbound = -0.872433, upperbound = 38.598252 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (9 columns, degree = 17): 98.776 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.881 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.891 ms +rank = 0, finding HY took 4.747 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 1.111 ms +Rank 0, Project_Hamiltonian used 6.782 ms +Total time for projection: 6.784 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.032 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.013 ms +rank = 0, Solve_Generalized_EigenProblem used 0.100 ms + first calculated eigval = -0.870400280677913 + last calculated eigval = 0.020715690422965 +The last 9 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 8): +lambda[ 1] = -0.87040028067791 +lambda[ 2] = -0.44217477329632 +lambda[ 3] = -0.33719634757447 +lambda[ 4] = -0.29344145415589 +lambda[ 5] = -0.15195430118988 +lambda[ 6] = -0.00990149396321 +lambda[ 7] = 0.01569693129402 +lambda[ 8] = 0.01916684133992 +lambda[ 9] = 0.02071569042297 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.111 ms +rank = 0, subspace rotation using ScaLAPACK took 0.893 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.908 ms + +Total time for subspace rotation: 0.909 ms +collect_all_lambda took: 0.003 ms +Calculate Efermi locally took: 0.005 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = -0.277221801488 calculate fermi energy took 0.016 ms +rank = 0, --- Calculate rho: sum over local bands took 0.492 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.001 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.041 ms +rank = 0, Calculating density and magnetization took 107.233 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.120 ms +rank = 0, Transfering density and magnetization took 0.148 ms +Etot = -18.028083581038 +Eband = -3.886425688813 +E1 = 7.693850860016 +E2 = -3.940785201928 +E3 = -5.597220895888 +Exc = -4.861486970789 +Esc = -26.512027877946 +Entropy = -0.000000001322 +dE = 0.000e+00, dEband = 5.283e-03 +rank = 0, Calculating/Estimating energy took 0.769 ms, Etot = -18.028083581, dEtot = 1.890e-06, dEband = 5.283e-03 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0042102026525, which took 0.119 ms + +iter_count = 36, r_2norm = 8.583e-07, tol*||rhs|| = 1.165e-06 + +Anderson update took 9.267 ms, out of which F'*F took 3.084 ms; b-Ax took 19.865 ms, out of which Lap took 18.381 ms +WARNING: The density after mixing has negative components! +rank = 0, Mixing (+ precond) took 39.897 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -7.99999992299465, int_rho = 7.99999992299455, int_b + int_rho = -9.504e-14, checking this took 0.125 ms +2-norm of RHS = 76.6979465873217, which took 0.128 ms + +iter_count = 42, r_2norm = 5.850e-04, tol*||rhs|| = 7.670e-04 + +Anderson update took 10.712 ms, out of which F'*F took 3.560 ms; b-Ax took 23.377 ms, out of which Lap took 21.624 ms +Solving Poisson took 42.959 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.092 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 94815) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.145 ms + +This SCF took 199.131 ms, scf error = 2.357e-03 +------------- +SCF iter 33 +------------- + + Chebfilt 33, in Chebyshev filtering, lambda_cutoff = 0.120716, lowerbound = -0.870400, upperbound = 38.598252 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (9 columns, degree = 17): 99.067 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.902 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.912 ms +rank = 0, finding HY took 4.823 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 1.137 ms +Rank 0, Project_Hamiltonian used 6.916 ms +Total time for projection: 6.919 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.035 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.015 ms +rank = 0, Solve_Generalized_EigenProblem used 0.102 ms + first calculated eigval = -0.869909815750911 + last calculated eigval = 0.021914237813481 +The last 9 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 8): +lambda[ 1] = -0.86990981575091 +lambda[ 2] = -0.44171196742248 +lambda[ 3] = -0.33668684592324 +lambda[ 4] = -0.29298046505429 +lambda[ 5] = -0.15159686095697 +lambda[ 6] = -0.00920385313315 +lambda[ 7] = 0.01668153896299 +lambda[ 8] = 0.01978434756939 +lambda[ 9] = 0.02191423781348 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.106 ms +rank = 0, subspace rotation using ScaLAPACK took 1.003 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 1.068 ms + +Total time for subspace rotation: 1.070 ms +collect_all_lambda took: 0.004 ms +Calculate Efermi locally took: 0.006 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = -0.276760812384 calculate fermi energy took 0.014 ms +rank = 0, --- Calculate rho: sum over local bands took 0.476 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.002 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.046 ms +rank = 0, Calculating density and magnetization took 107.925 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.086 ms +rank = 0, Transfering density and magnetization took 0.093 ms +Etot = -18.028092451364 +Eband = -3.882578165741 +E1 = 7.691707460558 +E2 = -3.938934861946 +E3 = -5.597818208581 +Exc = -4.861946937439 +Esc = -26.512027877946 +Entropy = -0.000000001322 +dE = 0.000e+00, dEband = 1.283e-03 +rank = 0, Calculating/Estimating energy took 0.786 ms, Etot = -18.028092451, dEtot = 2.957e-06, dEband = 1.283e-03 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0033815944238, which took 0.124 ms + +iter_count = 36, r_2norm = 6.391e-07, tol*||rhs|| = 9.355e-07 + +Anderson update took 9.330 ms, out of which F'*F took 3.105 ms; b-Ax took 19.957 ms, out of which Lap took 18.424 ms +WARNING: The density after mixing has negative components! +rank = 0, Mixing (+ precond) took 40.071 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -7.99999992299465, int_rho = 7.99999992299461, int_b + int_rho = -3.109e-14, checking this took 0.116 ms +2-norm of RHS = 76.7012473495891, which took 0.159 ms + +iter_count = 42, r_2norm = 7.077e-04, tol*||rhs|| = 7.670e-04 + +Anderson update took 10.853 ms, out of which F'*F took 3.580 ms; b-Ax took 23.586 ms, out of which Lap took 21.823 ms +Solving Poisson took 43.322 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.088 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 94815) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.122 ms + +This SCF took 200.292 ms, scf error = 2.013e-03 +------------- +SCF iter 34 +------------- + + Chebfilt 34, in Chebyshev filtering, lambda_cutoff = 0.121914, lowerbound = -0.869910, upperbound = 38.598252 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (9 columns, degree = 17): 97.083 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.853 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.862 ms +rank = 0, finding HY took 4.843 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 1.188 ms +Rank 0, Project_Hamiltonian used 6.926 ms +Total time for projection: 6.928 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.029 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.012 ms +rank = 0, Solve_Generalized_EigenProblem used 0.050 ms + first calculated eigval = -0.869810150657464 + last calculated eigval = 0.024269078120983 +The last 9 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 8): +lambda[ 1] = -0.86981015065746 +lambda[ 2] = -0.44158536039746 +lambda[ 3] = -0.33663208085802 +lambda[ 4] = -0.29286644363804 +lambda[ 5] = -0.15148725161513 +lambda[ 6] = -0.00787283695263 +lambda[ 7] = 0.01756585056810 +lambda[ 8] = 0.02085638699010 +lambda[ 9] = 0.02426907812098 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.053 ms +rank = 0, subspace rotation using ScaLAPACK took 0.860 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.872 ms + +Total time for subspace rotation: 0.872 ms +collect_all_lambda took: 0.003 ms +Calculate Efermi locally took: 0.005 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = -0.276646790970 calculate fermi energy took 0.011 ms +rank = 0, --- Calculate rho: sum over local bands took 0.426 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.001 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.042 ms +rank = 0, Calculating density and magnetization took 105.510 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.116 ms +rank = 0, Transfering density and magnetization took 0.124 ms +Etot = -18.028118616241 +Eband = -3.881788048550 +E1 = 7.691675895448 +E2 = -3.938211799240 +E3 = -5.597578959615 +Exc = -4.861769342726 +Esc = -26.512027877946 +Entropy = -0.000000001322 +dE = 0.000e+00, dEband = 2.634e-04 +rank = 0, Calculating/Estimating energy took 0.772 ms, Etot = -18.028118616, dEtot = 8.722e-06, dEband = 2.634e-04 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0029157939633, which took 0.119 ms + +iter_count = 36, r_2norm = 6.447e-07, tol*||rhs|| = 8.066e-07 + +Anderson update took 9.189 ms, out of which F'*F took 3.035 ms; b-Ax took 19.851 ms, out of which Lap took 18.369 ms +WARNING: The density after mixing has negative components! +rank = 0, Mixing (+ precond) took 39.801 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -7.99999992299465, int_rho = 7.99999992299466, int_b + int_rho = 1.332e-14, checking this took 0.186 ms +2-norm of RHS = 76.6954600990937, which took 0.182 ms + +iter_count = 42, r_2norm = 6.021e-04, tol*||rhs|| = 7.670e-04 + +Anderson update took 10.964 ms, out of which F'*F took 3.597 ms; b-Ax took 23.699 ms, out of which Lap took 21.904 ms +Solving Poisson took 43.629 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.087 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 94815) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.124 ms + +This SCF took 198.153 ms, scf error = 2.338e-03 +------------- +SCF iter 35 +------------- + + Chebfilt 35, in Chebyshev filtering, lambda_cutoff = 0.124269, lowerbound = -0.869810, upperbound = 38.598252 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (9 columns, degree = 17): 97.733 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.922 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.946 ms +rank = 0, finding HY took 4.742 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 1.053 ms +Rank 0, Project_Hamiltonian used 6.779 ms +Total time for projection: 6.782 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.033 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.011 ms +rank = 0, Solve_Generalized_EigenProblem used 0.060 ms + first calculated eigval = -0.869116817902205 + last calculated eigval = 0.025076263224747 +The last 9 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 8): +lambda[ 1] = -0.86911681790221 +lambda[ 2] = -0.44098035942756 +lambda[ 3] = -0.33587019085045 +lambda[ 4] = -0.29224222563641 +lambda[ 5] = -0.15103128979459 +lambda[ 6] = -0.00757822665234 +lambda[ 7] = 0.01798393416421 +lambda[ 8] = 0.02117086981135 +lambda[ 9] = 0.02507626322475 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.062 ms +rank = 0, subspace rotation using ScaLAPACK took 0.943 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.959 ms + +Total time for subspace rotation: 0.960 ms +collect_all_lambda took: 0.003 ms +Calculate Efermi locally took: 0.006 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = -0.276022572964 calculate fermi energy took 0.064 ms +rank = 0, --- Calculate rho: sum over local bands took 0.415 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.050 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.045 ms +rank = 0, Calculating density and magnetization took 106.204 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.082 ms +rank = 0, Transfering density and magnetization took 0.089 ms +Etot = -18.028113648614 +Eband = -3.876419165129 +E1 = 7.688201995602 +E2 = -3.936066547838 +E3 = -5.598726888192 +Exc = -4.862662035848 +Esc = -26.512027877946 +Entropy = -0.000000001322 +dE = 0.000e+00, dEband = 1.790e-03 +rank = 0, Calculating/Estimating energy took 0.873 ms, Etot = -18.028113649, dEtot = 1.656e-06, dEband = 1.790e-03 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0036108457050, which took 0.128 ms + +iter_count = 36, r_2norm = 5.674e-07, tol*||rhs|| = 9.989e-07 + +Anderson update took 9.306 ms, out of which F'*F took 3.099 ms; b-Ax took 20.217 ms, out of which Lap took 18.693 ms +WARNING: The density after mixing has negative components! +rank = 0, Mixing (+ precond) took 40.488 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -7.99999992299465, int_rho = 7.99999992299465, int_b + int_rho = 0.000e+00, checking this took 0.127 ms +2-norm of RHS = 76.6959381657145, which took 0.156 ms + +iter_count = 36, r_2norm = 5.617e-04, tol*||rhs|| = 7.670e-04 + +Anderson update took 9.201 ms, out of which F'*F took 3.090 ms; b-Ax took 20.112 ms, out of which Lap took 18.598 ms +Solving Poisson took 37.044 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.093 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 94815) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.153 ms + +This SCF took 192.947 ms, scf error = 1.512e-03 +------------- +SCF iter 36 +------------- + + Chebfilt 36, in Chebyshev filtering, lambda_cutoff = 0.125076, lowerbound = -0.869117, upperbound = 38.598252 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (9 columns, degree = 17): 97.697 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.903 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.916 ms +rank = 0, finding HY took 4.929 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 1.134 ms +Rank 0, Project_Hamiltonian used 7.023 ms +Total time for projection: 7.025 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.034 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.013 ms +rank = 0, Solve_Generalized_EigenProblem used 0.078 ms + first calculated eigval = -0.869043748726308 + last calculated eigval = 0.025005853461305 +The last 9 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 8): +lambda[ 1] = -0.86904374872631 +lambda[ 2] = -0.44091301832205 +lambda[ 3] = -0.33580827297482 +lambda[ 4] = -0.29218185904556 +lambda[ 5] = -0.15098795165776 +lambda[ 6] = -0.00767725455448 +lambda[ 7] = 0.01787066560372 +lambda[ 8] = 0.02104322361125 +lambda[ 9] = 0.02500585346131 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.123 ms +rank = 0, subspace rotation using ScaLAPACK took 0.860 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.883 ms + +Total time for subspace rotation: 0.884 ms +collect_all_lambda took: 0.004 ms +Calculate Efermi locally took: 0.005 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = -0.275962206371 calculate fermi energy took 0.013 ms +rank = 0, --- Calculate rho: sum over local bands took 0.357 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.002 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.096 ms +rank = 0, Calculating density and magnetization took 106.288 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.085 ms +rank = 0, Transfering density and magnetization took 0.093 ms +Etot = -18.028122217333 +Eband = -3.875893775638 +E1 = 7.687983017830 +E2 = -3.935756026171 +E3 = -5.598712407281 +Exc = -4.862652013708 +Esc = -26.512027877946 +Entropy = -0.000000001322 +dE = 0.000e+00, dEband = 1.751e-04 +rank = 0, Calculating/Estimating energy took 0.845 ms, Etot = -18.028122217, dEtot = 2.856e-06, dEband = 1.751e-04 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0015268808214, which took 0.124 ms + +iter_count = 42, r_2norm = 1.295e-07, tol*||rhs|| = 4.224e-07 + +Anderson update took 10.801 ms, out of which F'*F took 3.545 ms; b-Ax took 23.336 ms, out of which Lap took 21.563 ms +WARNING: The density after mixing has negative components! +rank = 0, Mixing (+ precond) took 45.975 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -7.99999992299465, int_rho = 7.99999992299459, int_b + int_rho = -5.684e-14, checking this took 0.135 ms +2-norm of RHS = 76.6983065507192, which took 0.168 ms + +iter_count = 24, r_2norm = 7.103e-04, tol*||rhs|| = 7.670e-04 + +Anderson update took 6.173 ms, out of which F'*F took 2.021 ms; b-Ax took 13.386 ms, out of which Lap took 12.384 ms +Solving Poisson took 25.046 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.093 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 94815) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.139 ms + +This SCF took 186.474 ms, scf error = 1.526e-03 +------------- +SCF iter 37 +------------- + + Chebfilt 37, in Chebyshev filtering, lambda_cutoff = 0.125006, lowerbound = -0.869044, upperbound = 38.598252 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (9 columns, degree = 17): 98.495 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.839 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.852 ms +rank = 0, finding HY took 5.051 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 1.197 ms +Rank 0, Project_Hamiltonian used 7.133 ms +Total time for projection: 7.135 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.030 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.012 ms +rank = 0, Solve_Generalized_EigenProblem used 0.048 ms + first calculated eigval = -0.869267475000379 + last calculated eigval = 0.024910867342565 +The last 9 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 8): +lambda[ 1] = -0.86926747500038 +lambda[ 2] = -0.44110934233136 +lambda[ 3] = -0.33607182816061 +lambda[ 4] = -0.29238535388585 +lambda[ 5] = -0.15110807894013 +lambda[ 6] = -0.00786479880906 +lambda[ 7] = 0.01774020002028 +lambda[ 8] = 0.02102520299031 +lambda[ 9] = 0.02491086734257 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.051 ms +rank = 0, subspace rotation using ScaLAPACK took 0.867 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.915 ms + +Total time for subspace rotation: 0.916 ms +collect_all_lambda took: 0.002 ms +Calculate Efermi locally took: 0.005 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = -0.276165701218 calculate fermi energy took 0.011 ms +rank = 0, --- Calculate rho: sum over local bands took 0.400 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.002 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.101 ms +rank = 0, Calculating density and magnetization took 107.191 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.082 ms +rank = 0, Transfering density and magnetization took 0.112 ms +Etot = -18.028128943719 +Eband = -3.877667976241 +E1 = 7.689204645608 +E2 = -3.936412751277 +E3 = -5.598217262487 +Exc = -4.862267747581 +Esc = -26.512027877946 +Entropy = -0.000000001322 +dE = 0.000e+00, dEband = 5.914e-04 +rank = 0, Calculating/Estimating energy took 0.943 ms, Etot = -18.028128944, dEtot = 2.242e-06, dEband = 5.914e-04 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0013441054251, which took 0.119 ms + +iter_count = 36, r_2norm = 3.494e-07, tol*||rhs|| = 3.718e-07 + +Anderson update took 9.523 ms, out of which F'*F took 3.035 ms; b-Ax took 20.000 ms, out of which Lap took 18.464 ms +WARNING: The density after mixing has negative components! +rank = 0, Mixing (+ precond) took 40.523 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -7.99999992299465, int_rho = 7.99999992299457, int_b + int_rho = -7.638e-14, checking this took 0.237 ms +2-norm of RHS = 76.6977488341855, which took 0.147 ms + +iter_count = 6, r_2norm = 6.194e-04, tol*||rhs|| = 7.670e-04 + +Anderson update took 1.540 ms, out of which F'*F took 0.512 ms; b-Ax took 3.346 ms, out of which Lap took 3.097 ms +Solving Poisson took 7.006 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.089 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 94815) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.130 ms + +This SCF took 164.134 ms, scf error = 1.887e-03 +------------- +SCF iter 38 +------------- + + Chebfilt 38, in Chebyshev filtering, lambda_cutoff = 0.124911, lowerbound = -0.869267, upperbound = 38.598252 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (9 columns, degree = 17): 98.136 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.865 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.875 ms +rank = 0, finding HY took 4.781 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 1.121 ms +Rank 0, Project_Hamiltonian used 6.815 ms +Total time for projection: 6.818 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.031 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.013 ms +rank = 0, Solve_Generalized_EigenProblem used 0.057 ms + first calculated eigval = -0.869243945222353 + last calculated eigval = 0.024621076799089 +The last 9 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 8): +lambda[ 1] = -0.86924394522235 +lambda[ 2] = -0.44109040840276 +lambda[ 3] = -0.33604147548795 +lambda[ 4] = -0.29236574700604 +lambda[ 5] = -0.15110308613371 +lambda[ 6] = -0.00789131122463 +lambda[ 7] = 0.01767790464725 +lambda[ 8] = 0.02091279095806 +lambda[ 9] = 0.02462107679909 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.060 ms +rank = 0, subspace rotation using ScaLAPACK took 0.899 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.915 ms + +Total time for subspace rotation: 0.916 ms +collect_all_lambda took: 0.003 ms +Calculate Efermi locally took: 0.005 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = -0.276146094337 calculate fermi energy took 0.011 ms +rank = 0, --- Calculate rho: sum over local bands took 0.491 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.002 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.047 ms +rank = 0, Calculating density and magnetization took 106.584 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.083 ms +rank = 0, Transfering density and magnetization took 0.120 ms +Etot = -18.028120305057 +Eband = -3.877483129724 +E1 = 7.689044502990 +E2 = -3.936372721421 +E3 = -5.598325270369 +Exc = -4.862351790843 +Esc = -26.512027877946 +Entropy = -0.000000001322 +dE = 0.000e+00, dEband = 6.162e-05 +rank = 0, Calculating/Estimating energy took 0.784 ms, Etot = -18.028120305, dEtot = 2.880e-06, dEband = 6.162e-05 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0025802345953, which took 0.119 ms + +iter_count = 36, r_2norm = 3.614e-07, tol*||rhs|| = 7.138e-07 + +Anderson update took 9.219 ms, out of which F'*F took 3.030 ms; b-Ax took 19.813 ms, out of which Lap took 18.311 ms +WARNING: The density after mixing has negative components! +rank = 0, Mixing (+ precond) took 40.079 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -7.99999992299465, int_rho = 7.99999992299459, int_b + int_rho = -5.951e-14, checking this took 0.127 ms +2-norm of RHS = 76.6952707116325, which took 0.158 ms + +iter_count = 36, r_2norm = 5.898e-04, tol*||rhs|| = 7.670e-04 + +Anderson update took 9.524 ms, out of which F'*F took 3.075 ms; b-Ax took 20.031 ms, out of which Lap took 18.543 ms +Solving Poisson took 37.267 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.093 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 94815) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.139 ms + +This SCF took 193.077 ms, scf error = 1.823e-03 +------------- +SCF iter 39 +------------- + + Chebfilt 39, in Chebyshev filtering, lambda_cutoff = 0.124621, lowerbound = -0.869244, upperbound = 38.598252 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (9 columns, degree = 17): 99.569 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.923 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.948 ms +rank = 0, finding HY took 4.803 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 1.049 ms +Rank 0, Project_Hamiltonian used 6.842 ms +Total time for projection: 6.844 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.032 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.013 ms +rank = 0, Solve_Generalized_EigenProblem used 0.057 ms + first calculated eigval = -0.868831748959696 + last calculated eigval = 0.024717235529060 +The last 9 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 8): +lambda[ 1] = -0.86883174895970 +lambda[ 2] = -0.44073736578354 +lambda[ 3] = -0.33559713781839 +lambda[ 4] = -0.29199836554905 +lambda[ 5] = -0.15086496327573 +lambda[ 6] = -0.00704598904022 +lambda[ 7] = 0.01772139439305 +lambda[ 8] = 0.02130668846796 +lambda[ 9] = 0.02471723552906 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.060 ms +rank = 0, subspace rotation using ScaLAPACK took 0.835 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.869 ms + +Total time for subspace rotation: 0.871 ms +collect_all_lambda took: 0.003 ms +Calculate Efermi locally took: 0.005 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = -0.275778712878 calculate fermi energy took 0.017 ms +rank = 0, --- Calculate rho: sum over local bands took 0.360 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.002 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.046 ms +rank = 0, Calculating density and magnetization took 107.951 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.087 ms +rank = 0, Transfering density and magnetization took 0.094 ms +Etot = -18.028134703269 +Eband = -3.874329213736 +E1 = 7.687029314902 +E2 = -3.935071133605 +E3 = -5.598971132481 +Exc = -4.862849191252 +Esc = -26.512027877946 +Entropy = -0.000000001322 +dE = 0.000e+00, dEband = 1.051e-03 +rank = 0, Calculating/Estimating energy took 0.747 ms, Etot = -18.028134703, dEtot = 4.799e-06, dEband = 1.051e-03 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0023758634447, which took 0.127 ms + +iter_count = 36, r_2norm = 3.734e-07, tol*||rhs|| = 6.573e-07 + +Anderson update took 9.432 ms, out of which F'*F took 3.072 ms; b-Ax took 20.189 ms, out of which Lap took 18.638 ms +WARNING: The density after mixing has negative components! +rank = 0, Mixing (+ precond) took 40.576 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -7.99999992299465, int_rho = 7.99999992299459, int_b + int_rho = -5.329e-14, checking this took 0.096 ms +2-norm of RHS = 76.6947864721551, which took 0.128 ms + +iter_count = 24, r_2norm = 6.142e-04, tol*||rhs|| = 7.669e-04 + +Anderson update took 6.228 ms, out of which F'*F took 2.068 ms; b-Ax took 13.483 ms, out of which Lap took 12.476 ms +Solving Poisson took 25.268 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.086 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 94815) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.132 ms + +This SCF took 182.820 ms, scf error = 1.348e-03 +------------- +SCF iter 40 +------------- + + Chebfilt 40, in Chebyshev filtering, lambda_cutoff = 0.124717, lowerbound = -0.868832, upperbound = 38.598252 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (9 columns, degree = 17): 99.083 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.888 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.899 ms +rank = 0, finding HY took 4.915 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 1.142 ms +Rank 0, Project_Hamiltonian used 7.004 ms +Total time for projection: 7.007 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.038 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.014 ms +rank = 0, Solve_Generalized_EigenProblem used 0.054 ms + first calculated eigval = -0.868715695522036 + last calculated eigval = 0.024472492941711 +The last 9 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 8): +lambda[ 1] = -0.86871569552204 +lambda[ 2] = -0.44062832354567 +lambda[ 3] = -0.33547576616241 +lambda[ 4] = -0.29189157025344 +lambda[ 5] = -0.15079073017580 +lambda[ 6] = -0.00674070031919 +lambda[ 7] = 0.01774748881131 +lambda[ 8] = 0.02138238269697 +lambda[ 9] = 0.02447249294171 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.057 ms +rank = 0, subspace rotation using ScaLAPACK took 0.925 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.941 ms + +Total time for subspace rotation: 0.942 ms +collect_all_lambda took: 0.004 ms +Calculate Efermi locally took: 0.006 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = -0.275671917581 calculate fermi energy took 0.029 ms +rank = 0, --- Calculate rho: sum over local bands took 0.448 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.002 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.042 ms +rank = 0, Calculating density and magnetization took 107.699 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.132 ms +rank = 0, Transfering density and magnetization took 0.141 ms +Etot = -18.028135950742 +Eband = -3.873422688490 +E1 = 7.686503578184 +E2 = -3.934660575406 +E3 = -5.599104413059 +Exc = -4.862953949632 +Esc = -26.512027877946 +Entropy = -0.000000001322 +dE = 0.000e+00, dEband = 3.022e-04 +rank = 0, Calculating/Estimating energy took 0.776 ms, Etot = -18.028135951, dEtot = 4.158e-07, dEband = 3.022e-04 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0030427912811, which took 0.123 ms + +iter_count = 36, r_2norm = 3.155e-07, tol*||rhs|| = 8.418e-07 + +Anderson update took 9.581 ms, out of which F'*F took 3.123 ms; b-Ax took 20.537 ms, out of which Lap took 18.988 ms +WARNING: The density after mixing has negative components! +rank = 0, Mixing (+ precond) took 41.252 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -7.99999992299465, int_rho = 7.99999992299460, int_b + int_rho = -4.352e-14, checking this took 0.096 ms +2-norm of RHS = 76.6939438764792, which took 0.128 ms + +iter_count = 30, r_2norm = 6.323e-04, tol*||rhs|| = 7.669e-04 + +Anderson update took 7.806 ms, out of which F'*F took 2.554 ms; b-Ax took 16.876 ms, out of which Lap took 15.588 ms +Solving Poisson took 31.513 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.087 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 94815) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.129 ms + +This SCF took 189.645 ms, scf error = 1.263e-03 +------------- +SCF iter 41 +------------- + + Chebfilt 41, in Chebyshev filtering, lambda_cutoff = 0.124472, lowerbound = -0.868716, upperbound = 38.598252 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (9 columns, degree = 17): 98.727 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.863 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.874 ms +rank = 0, finding HY took 4.755 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 1.068 ms +Rank 0, Project_Hamiltonian used 6.738 ms +Total time for projection: 6.741 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.032 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.012 ms +rank = 0, Solve_Generalized_EigenProblem used 0.047 ms + first calculated eigval = -0.868523536602380 + last calculated eigval = 0.024285979976748 +The last 9 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 8): +lambda[ 1] = -0.86852353660238 +lambda[ 2] = -0.44044884363235 +lambda[ 3] = -0.33527003472070 +lambda[ 4] = -0.29171287926557 +lambda[ 5] = -0.15066858524489 +lambda[ 6] = -0.00652652000189 +lambda[ 7] = 0.01781004904339 +lambda[ 8] = 0.02131398791586 +lambda[ 9] = 0.02428597997675 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.049 ms +rank = 0, subspace rotation using ScaLAPACK took 0.710 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.724 ms + +Total time for subspace rotation: 0.725 ms +collect_all_lambda took: 0.003 ms +Calculate Efermi locally took: 0.005 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = -0.275493226596 calculate fermi energy took 0.021 ms +rank = 0, --- Calculate rho: sum over local bands took 0.347 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.002 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.042 ms +rank = 0, Calculating density and magnetization took 106.799 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.082 ms +rank = 0, Transfering density and magnetization took 0.087 ms +Etot = -18.028146110504 +Eband = -3.871910565979 +E1 = 7.685631139232 +E2 = -3.933969143285 +E3 = -5.599303122213 +Exc = -4.863111069987 +Esc = -26.512027877946 +Entropy = -0.000000001322 +dE = 0.000e+00, dEband = 5.040e-04 +rank = 0, Calculating/Estimating energy took 0.616 ms, Etot = -18.028146111, dEtot = 3.387e-06, dEband = 5.040e-04 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0017744654598, which took 0.123 ms + +iter_count = 36, r_2norm = 2.735e-07, tol*||rhs|| = 4.909e-07 + +Anderson update took 9.165 ms, out of which F'*F took 3.042 ms; b-Ax took 19.905 ms, out of which Lap took 18.364 ms +WARNING: The density after mixing has negative components! +rank = 0, Mixing (+ precond) took 39.862 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -7.99999992299465, int_rho = 7.99999992299459, int_b + int_rho = -5.951e-14, checking this took 0.115 ms +2-norm of RHS = 76.6931247386659, which took 0.154 ms + +iter_count = 24, r_2norm = 6.265e-04, tol*||rhs|| = 7.669e-04 + +Anderson update took 6.143 ms, out of which F'*F took 2.021 ms; b-Ax took 13.339 ms, out of which Lap took 12.339 ms +Solving Poisson took 24.983 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.104 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 94815) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.168 ms + +This SCF took 181.097 ms, scf error = 1.097e-03 +------------- +SCF iter 42 +------------- + + Chebfilt 42, in Chebyshev filtering, lambda_cutoff = 0.124286, lowerbound = -0.868524, upperbound = 38.598252 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (9 columns, degree = 17): 99.048 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.872 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.883 ms +rank = 0, finding HY took 4.808 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 1.145 ms +Rank 0, Project_Hamiltonian used 6.873 ms +Total time for projection: 6.875 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.033 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.014 ms +rank = 0, Solve_Generalized_EigenProblem used 0.061 ms + first calculated eigval = -0.868399741636058 + last calculated eigval = 0.024844637322041 +The last 9 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 8): +lambda[ 1] = -0.86839974163606 +lambda[ 2] = -0.44033936837866 +lambda[ 3] = -0.33513640898356 +lambda[ 4] = -0.29160170345311 +lambda[ 5] = -0.15060151009182 +lambda[ 6] = -0.00606883959563 +lambda[ 7] = 0.01814274324689 +lambda[ 8] = 0.02143613527814 +lambda[ 9] = 0.02484463732204 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.064 ms +rank = 0, subspace rotation using ScaLAPACK took 0.950 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.966 ms + +Total time for subspace rotation: 0.967 ms +collect_all_lambda took: 0.003 ms +Calculate Efermi locally took: 0.006 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = -0.275382050776 calculate fermi energy took 0.014 ms +rank = 0, --- Calculate rho: sum over local bands took 0.428 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.002 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.047 ms +rank = 0, Calculating density and magnetization took 107.528 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.115 ms +rank = 0, Transfering density and magnetization took 0.124 ms +Etot = -18.028145072089 +Eband = -3.870954422448 +E1 = 7.685053586920 +E2 = -3.933557554764 +E3 = -5.599463963725 +Exc = -4.863237875781 +Esc = -26.512027877946 +Entropy = -0.000000001322 +dE = 0.000e+00, dEband = 3.187e-04 +rank = 0, Calculating/Estimating energy took 0.783 ms, Etot = -18.028145072, dEtot = 3.461e-07, dEband = 3.187e-04 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0017754741108, which took 0.119 ms + +iter_count = 36, r_2norm = 1.932e-07, tol*||rhs|| = 4.912e-07 + +Anderson update took 9.278 ms, out of which F'*F took 3.024 ms; b-Ax took 19.825 ms, out of which Lap took 18.303 ms +WARNING: The density after mixing has negative components! +rank = 0, Mixing (+ precond) took 40.034 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -7.99999992299465, int_rho = 7.99999992299462, int_b + int_rho = -2.220e-14, checking this took 0.141 ms +2-norm of RHS = 76.6941989021982, which took 0.173 ms + +iter_count = 24, r_2norm = 7.244e-04, tol*||rhs|| = 7.669e-04 + +Anderson update took 6.171 ms, out of which F'*F took 2.034 ms; b-Ax took 13.459 ms, out of which Lap took 12.442 ms +Solving Poisson took 25.123 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.088 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 94815) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.125 ms + +This SCF took 181.753 ms, scf error = 9.669e-04 +The last 9 occupations of kpoints #1 are (Nelectron = 8): +lambda[ 1] = -0.86839974163606, occ[ 1] = 2.00000000000000 +lambda[ 2] = -0.44033936837866, occ[ 2] = 2.00000000000000 +lambda[ 3] = -0.33513640898356, occ[ 3] = 2.00000000000000 +lambda[ 4] = -0.29160170345311, occ[ 4] = 1.99999992299460 +lambda[ 5] = -0.15060151009182, occ[ 5] = 0.00000000000000 +lambda[ 6] = -0.00606883959563, occ[ 6] = 0.00000000000000 +lambda[ 7] = 0.01814274324689, occ[ 7] = 0.00000000000000 +lambda[ 8] = 0.02143613527814, occ[ 8] = 0.00000000000000 +lambda[ 9] = 0.02484463732204, occ[ 9] = 0.00000000000000 + +k = [0.000, 0.000, 0.000] +Occupation of state 8 (90%) = 0.000000000000000. +Occupation of state 9 (100%) = 0.000000000000000. +Start calculating local components of forces ... +time for sorting and interpolate pseudopotential: 0.019 ms, time for Allreduce/Reduce: 0.002 ms +Time for calculating local force components: 2.099 ms +Start Calculating nonlocal forces +force_nloc = + 0.00000060001740 -0.14904273645803 -0.13243837859852 + -0.00000003062385 -0.02693702872236 -0.00028908404931 + -0.00000298503182 0.99242085102430 0.40403948059458 +force_loc = + -0.00000084017034 0.10329904932514 0.21195503711732 + -0.00000172720854 -0.01290134432522 -0.03566451300119 + -0.00000887770147 -0.89118378082067 -0.64437505414443 +Time for calculating nonlocal force components: 4.552 ms +forces_xc: + 0.00000000000000 0.00000000000000 0.00000000000000 + 0.00000000000000 0.00000000000000 0.00000000000000 + -0.00000236219185 -0.12332278863263 -0.09896050225969 +Time for calculating XC forces components: 1.691 ms + Cartesian force = + 0.00000516748389 -0.00985442759639 0.17809432996588 + 0.00000364980443 -0.00394911351109 0.06262407439658 + -0.00000881728832 0.01380354110749 -0.24071840436246 +Start calculating exchange-correlation components of stress ... +Start calculating NLCC exchange-correlation components of stress ... +time for sorting and interpolate pseudopotential: 0.020 ms, time for Allreduce/Reduce: 0.000 ms +NLCC XC contribution to stress (GPa): + 1.290364787007299 -0.000000440156968 -0.000001239171813 + -0.000000440156968 1.139834200052182 -0.010364091860864 + -0.000001239171813 -0.010364091860864 1.236392152563445 + +XC contribution to stress (GPa): + 3.088080764886560 -0.000000288014756 -0.000001078900378 + -0.000000288014756 2.928359027684711 -0.023618049474449 + -0.000001078900378 -0.023618049474449 3.021216828758561 +Time for calculating exchange-correlation stress components: 2.810 ms +Start calculating local components of stress ... +time for sorting and interpolate pseudopotential: 0.020 ms, time for Allreduce/Reduce: 0.002 ms + +Electrostatics contribution to stress (GPa): + 9.084534914676903 -0.000002149622812 -0.000022524698111 + -0.000002149622812 6.094627653800530 -0.371649567417036 + -0.000022524698111 -0.371649567417036 8.177500041319735 +Time for calculating local stress components: 4.159 ms +Start calculating stress contributions from kinetic and nonlocal psp. + +Non-local contribution to stress (GPa): + 15.277894691595193 -0.000002037308620 -0.000004966942790 + -0.000002037308620 6.668967171703283 0.152228536980131 + -0.000004966942790 0.152228536980131 9.410424056244031 + +Kinetic contribution to stress (GPa): + -21.915896402245181 -0.000000603395682 0.000007523194336 + -0.000000603395682 -14.105378162338324 0.315568433173282 + 0.000007523194336 0.315568433173282 -18.381417239539385 +Time for calculating nonlocal+kinetic stress components: 12.296 ms + +Electronic contribution to stress (GPa): + 5.534613968913477 -0.000005078341870 -0.000021047346943 + -0.000005078341870 1.586575690850198 0.072529353261928 + -0.000021047346943 0.072529353261928 2.227723686782942 +@Driver mode: single point #1, Total energy: -18.028145 +@Driver mode: total energy in eV unit: -490.570819 +@Driver mode: get raw header STATUS +@Driver mode: Sending message to socket: HAVEDATA ### +@Driver mode: get raw header GETFORCE +SPARC's electronic stress information is (Ha/Bohr^3): 0.000188 -0.000000 -0.000000 0.000054 0.000002 0.000076 +Virial matrix is (Ha): -2.595587 0.000002 0.000010 + 0.000002 -0.744062 -0.034014 + 0.000010 -0.034014 -1.044743 +@Driver mode: Sending message to socket: FORCEREADY ### +@Driver mode: get raw header STATUS D$ +@Driver mode: Sending message to socket: READY ### +@Driver mode: get raw header POSDATA +Starting socket communication +Received from socket the following position data: +natoms: 3 +cell: 22.676714 0.000000 0.000000 + 0.000000 25.561339 0.000000 + 0.000000 0.000000 23.803574 +inverse cell 0.044098 0.000000 0.000000 + 0.000000 0.039122 0.000000 + 0.000000 0.000000 0.042010 + + +CELL_TYP: 0 + +[k1_red,k2_red,k3_red] = 0.0000 0.0000 0.0000 +After symmetry reduction, Nkpts_sym = 1 +k1[ 0]: 0.0000, k2[ 0]: 0.0000, k3[ 0]: 0.0000, kptwt[ 0]: 1.000 +Rbmax_x = 15.273654, Rbmax_y = 15.216600, Rbmax_z = 15.289683 +rlen_ex = 70602, nxp = 41, nyp = 42, nzp = 41 +time spent on qsort: 0.108 ms. +time spent on vectorized spline interp: 0.218 ms. +Z = 1,rb_x = 8.161827,rb_y = 8.133300,rb_z = 8.169842,error = 1.232E-13,Bint = -1.0000000000001 +Z = 1,rb_x = 4.605914,rb_y = 4.591650,rb_z = 4.609921,error = 6.233E-08,Bint = -1.0000000623271 +Z = 1,rb_x = 2.827957,rb_y = 2.820825,rb_z = 2.829960,error = 2.276E-04,Bint = -0.9997724472410 +Z = 1,rb_x = 3.716935,rb_y = 3.706237,rb_z = 3.719941,error = 4.106E-07,Bint = -0.9999995893620 +Z = 1,rb_x = 3.272446,rb_y = 3.263531,rb_z = 3.274950,error = 3.092E-05,Bint = -1.0000309192653 +dx = 0.527365, dy = 0.521660, dz = 0.528968, Ncube_x = 8, Ncube_y = 8, Ncube_z = 8 +ityp = 0, converged in 5 iters, err_cur = 4.11E-07, TOL = 1.00E-06, rb = {3.716935, 3.706237, 3.719941}, after proj to grid rb = {4.218923, 4.173280, 4.231747} +time for finding rb using bisection: 0.323 ms. +time spent on vectorized spline interp: 0.234 ms. +Z = 6,rb_x = 8.371827,rb_y = 8.343300,rb_z = 8.379842,error = 1.388E-08,Bint = -5.9999999861221 +Z = 6,rb_x = 4.920914,rb_y = 4.906650,rb_z = 4.924921,error = 2.392E-05,Bint = -6.0000239181050 +Z = 6,rb_x = 6.646370,rb_y = 6.624975,rb_z = 6.652381,error = 2.791E-06,Bint = -6.0000027911736 +Z = 6,rb_x = 7.509099,rb_y = 7.484137,rb_z = 7.516111,error = 5.759E-08,Bint = -6.0000000575901 +Z = 6,rb_x = 7.077735,rb_y = 7.054556,rb_z = 7.084246,error = 2.707E-07,Bint = -5.9999997292851 +dx = 0.527365, dy = 0.521660, dz = 0.528968, Ncube_x = 14, Ncube_y = 14, Ncube_z = 14 +ityp = 1, converged in 5 iters, err_cur = 2.71E-07, TOL = 1.00E-06, rb = {7.077735, 7.054556, 7.084246}, after proj to grid rb = {7.383116, 7.303240, 7.405556} +time for finding rb using bisection: 0.323 ms. +SocketSCFCOUNT is 3 +Start ground-state calculation. + +Computing nearest neighbor distance (1.825 Bohr) takes 0.001 ms + +WARNING: REFERENCE_CUFOFF (0.500000 Bohr) < MESH_SPACING (dx 0.527365 Bohr, dy 0.521660 Bohr, dz 0.528968 Bohr) in SCF#3 +Calculating electron density ... +Finding atoms that influence the local process domain ... + +Finding influencing atoms took 0.004 ms +Calculating pseudocharge density ... +the global sum of int_b = -7.9999999371833, sum_int_rho = 7.8118420333268 +PosCharge = 7.999999937183, NegCharge = -7.811842033327, scal_fac = 1.024086240230 +After scaling, int_rho = 7.9999999371833, PosCharge + NegCharge - NetCharge = 1.066e-14 +--Calculate Vref took 0.105 ms +--Calculate rho_guess took 0.532 ms + + integral of b = -7.9999999371833, + int{b} + Nelectron + NetCharge = 6.282e-08, + Esc = -26.5301365491147, + MPI_Allreduce took 0.004 ms + +Calculating b & b_ref took 2.584 ms +Finding atoms that has nonlocal influence on the local process domain ... +rank = 0, time for nonlocal influencing atoms: 0.008 ms + +Finding nonlocal influencing atoms in psi-domain took 0.011 ms +Calculate nonlocal projectors ... +rank = 0, Time for spherical harmonics: 0.004 ms + +Calculating nonlocal projectors in psi-domain took 0.023 ms +Finding atoms that has nonlocal influence on the local process domain ... +rank = 0, time for nonlocal influencing atoms: 0.004 ms + +Finding nonlocal influencing atoms in kptcomm_topo took 0.006 ms +Calculate nonlocal projectors ... +rank = 0, Time for spherical harmonics: 0.003 ms + +Calculating nonlocal projectors in kptcomm_topo took 0.045 ms +Initializing Kohn-Sham orbitals ... +Initializing electron density ... +Start SCF calculation ... +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -7.99999993718328, int_rho = 7.99999993718327, int_b + int_rho = -1.155e-14, checking this took 0.123 ms +2-norm of RHS = 77.2337794245484, which took 0.159 ms + +iter_count = 120, r_2norm = 6.666e-04, tol*||rhs|| = 7.723e-04 + +Anderson update took 32.726 ms, out of which F'*F took 10.667 ms; b-Ax took 70.278 ms, out of which Lap took 64.952 ms +Solving Poisson took 127.971 ms +rank = 0, XC calculation took 7.819 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.114 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 94815) to all bandcomms took 0.000 ms +rank = 0, Veff calculation and Bcast (non-blocking) took 0.234 ms +------------- +SCF iter 1 +------------- + +Time for setting up initial guess for Lanczos: 1.185 ms + +Start Lanczos algorithm ... +Wait for veff to be bcasted took 0.000 ms +rank = 0, One H*x took 0.801 ms + Lanczos iter 27, eigmin = -0.819536181, eigmax = 38.222772815, err_eigmin = 6.478e-05, err_eigmax = 8.790e-03, taking 23.932 ms. +rank = 0, Lanczos took 23.947 ms, eigmin = -0.819536180581, eigmax = 38.605000543138 + + Chebfilt 1, in Chebyshev filtering, lambda_cutoff = 0.124845, lowerbound = -0.919536, upperbound = 38.605001 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (9 columns, degree = 17): 102.157 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.983 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.997 ms +rank = 0, finding HY took 5.111 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 1.096 ms +Rank 0, Project_Hamiltonian used 7.249 ms +Total time for projection: 7.251 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.036 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.015 ms +rank = 0, Solve_Generalized_EigenProblem used 0.064 ms + first calculated eigval = -0.819649902318826 + last calculated eigval = 0.025475346627494 +The last 9 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 8): +lambda[ 1] = -0.81964990231883 +lambda[ 2] = -0.45530056395262 +lambda[ 3] = -0.32589855058315 +lambda[ 4] = -0.32155308948416 +lambda[ 5] = -0.13777293357439 +lambda[ 6] = -0.00546564153628 +lambda[ 7] = 0.01803053172454 +lambda[ 8] = 0.02008471784598 +lambda[ 9] = 0.02547534662749 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.067 ms +rank = 0, subspace rotation using ScaLAPACK took 0.877 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.888 ms + +Total time for subspace rotation: 0.889 ms +collect_all_lambda took: 0.004 ms +Calculate Efermi locally took: 0.005 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = -0.305130205172 calculate fermi energy took 0.012 ms +rank = 0, --- Calculate rho: sum over local bands took 0.450 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.002 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.187 ms +rank = 0, Calculating density and magnetization took 136.259 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.085 ms +rank = 0, Transfering density and magnetization took 0.092 ms +Etot = -18.117258678473 +Eband = -3.844804192476 +E1 = 7.633163649626 +E2 = -3.858507018631 +E3 = -5.602914842835 +Exc = -4.836903446880 +Esc = -26.530136549115 +Entropy = -0.000000001094 +dE = 0.000e+00, dEband = 8.717e-03 +rank = 0, Calculating/Estimating energy took 0.828 ms, Etot = -18.117258678, dEtot = 2.970e-02, dEband = 8.717e-03 +Start applying Kerker preconditioner ... +2-norm of RHS = 8.9120129445281, which took 0.127 ms + +iter_count = 24, r_2norm = 2.389e-03, tol*||rhs|| = 2.465e-03 + +Anderson update took 6.489 ms, out of which F'*F took 2.087 ms; b-Ax took 14.687 ms, out of which Lap took 12.926 ms +WARNING: The density after mixing has negative components! +rank = 0, Mixing (+ precond) took 28.499 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -7.99999993718328, int_rho = 7.99999993718319, int_b + int_rho = -8.527e-14, checking this took 0.097 ms +2-norm of RHS = 74.7319000257267, which took 0.128 ms + +iter_count = 102, r_2norm = 6.226e-04, tol*||rhs|| = 7.473e-04 + +Anderson update took 26.611 ms, out of which F'*F took 8.734 ms; b-Ax took 57.417 ms, out of which Lap took 53.096 ms +Solving Poisson took 104.443 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.089 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 94815) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.129 ms + +This SCF took 278.385 ms, scf error = 1.441e-01 +------------- +SCF iter 2 +------------- + + Chebfilt 2, in Chebyshev filtering, lambda_cutoff = 0.125475, lowerbound = -0.819650, upperbound = 38.605001 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (9 columns, degree = 17): 97.626 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.925 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.934 ms +rank = 0, finding HY took 4.727 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 1.063 ms +Rank 0, Project_Hamiltonian used 6.757 ms +Total time for projection: 6.759 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.033 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.014 ms +rank = 0, Solve_Generalized_EigenProblem used 0.064 ms + first calculated eigval = -0.805696775930819 + last calculated eigval = 0.024576622288685 +The last 9 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 8): +lambda[ 1] = -0.80569677593082 +lambda[ 2] = -0.40172788081197 +lambda[ 3] = -0.29278229656840 +lambda[ 4] = -0.25649856147519 +lambda[ 5] = -0.11393831356160 +lambda[ 6] = -0.00618562028933 +lambda[ 7] = 0.01276460468304 +lambda[ 8] = 0.02257151826987 +lambda[ 9] = 0.02457662228868 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.079 ms +rank = 0, subspace rotation using ScaLAPACK took 0.896 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.910 ms + +Total time for subspace rotation: 0.911 ms +collect_all_lambda took: 0.003 ms +Calculate Efermi locally took: 0.047 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = -0.240085428574 calculate fermi energy took 0.063 ms +rank = 0, --- Calculate rho: sum over local bands took 0.443 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.001 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.043 ms +rank = 0, Calculating density and magnetization took 106.005 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.133 ms +rank = 0, Transfering density and magnetization took 0.159 ms +Etot = -18.089028549189 +Eband = -3.513411013460 +E1 = 7.329278739479 +E2 = -3.853261578009 +E3 = -5.700970381983 +Exc = -4.928991684995 +Esc = -26.530136549115 +Entropy = -0.000000001091 +dE = 0.000e+00, dEband = 1.105e-01 +rank = 0, Calculating/Estimating energy took 0.768 ms, Etot = -18.089028549, dEtot = 9.410e-03, dEband = 1.105e-01 +Start applying Kerker preconditioner ... +2-norm of RHS = 3.7431527894733, which took 0.150 ms + +iter_count = 30, r_2norm = 8.007e-04, tol*||rhs|| = 1.036e-03 + +Anderson update took 7.640 ms, out of which F'*F took 2.591 ms; b-Ax took 16.565 ms, out of which Lap took 15.325 ms +WARNING: The density after mixing has negative components! +rank = 0, Mixing (+ precond) took 33.954 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -7.99999993718328, int_rho = 7.99999993718330, int_b + int_rho = 1.954e-14, checking this took 0.137 ms +2-norm of RHS = 76.5511881185268, which took 0.186 ms + +iter_count = 96, r_2norm = 6.900e-04, tol*||rhs|| = 7.655e-04 + +Anderson update took 25.210 ms, out of which F'*F took 8.204 ms; b-Ax took 53.617 ms, out of which Lap took 49.539 ms +Solving Poisson took 98.008 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.089 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 94815) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.125 ms + +This SCF took 247.186 ms, scf error = 1.323e-01 +------------- +SCF iter 3 +------------- + + Chebfilt 3, in Chebyshev filtering, lambda_cutoff = 0.124577, lowerbound = -0.805697, upperbound = 38.605001 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (9 columns, degree = 17): 98.544 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.947 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.960 ms +rank = 0, finding HY took 4.747 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 1.054 ms +Rank 0, Project_Hamiltonian used 6.792 ms +Total time for projection: 6.794 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.033 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.013 ms +rank = 0, Solve_Generalized_EigenProblem used 0.054 ms + first calculated eigval = -0.853707756263018 + last calculated eigval = 0.027214257936678 +The last 9 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 8): +lambda[ 1] = -0.85370775626302 +lambda[ 2] = -0.44621123199776 +lambda[ 3] = -0.34979265720904 +lambda[ 4] = -0.33135580209486 +lambda[ 5] = -0.13874793959413 +lambda[ 6] = -0.00618102292435 +lambda[ 7] = 0.01228231390363 +lambda[ 8] = 0.02463405491000 +lambda[ 9] = 0.02721425793668 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.057 ms +rank = 0, subspace rotation using ScaLAPACK took 0.897 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.951 ms + +Total time for subspace rotation: 0.952 ms +collect_all_lambda took: 0.004 ms +Calculate Efermi locally took: 0.005 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = -0.314942669201 calculate fermi energy took 0.013 ms +rank = 0, --- Calculate rho: sum over local bands took 0.484 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.002 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.043 ms +rank = 0, Calculating density and magnetization took 106.977 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.085 ms +rank = 0, Transfering density and magnetization took 0.092 ms +Etot = -18.081238727369 +Eband = -3.962134874315 +E1 = 7.702892615770 +E2 = -3.956949188238 +E3 = -5.576560242453 +Exc = -4.825369349310 +Esc = -26.530136549115 +Entropy = -0.000000001091 +dE = 0.000e+00, dEband = 1.496e-01 +rank = 0, Calculating/Estimating energy took 0.947 ms, Etot = -18.081238727, dEtot = 2.597e-03, dEband = 1.496e-01 +Start applying Kerker preconditioner ... +2-norm of RHS = 1.5777591529334, which took 0.127 ms + +iter_count = 30, r_2norm = 3.802e-04, tol*||rhs|| = 4.365e-04 + +Anderson update took 7.778 ms, out of which F'*F took 2.586 ms; b-Ax took 16.818 ms, out of which Lap took 15.554 ms +WARNING: The density after mixing has negative components! +rank = 0, Mixing (+ precond) took 34.390 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -7.99999993718328, int_rho = 7.99999993718324, int_b + int_rho = -3.286e-14, checking this took 0.140 ms +2-norm of RHS = 75.9351731258259, which took 0.170 ms + +iter_count = 84, r_2norm = 7.041e-04, tol*||rhs|| = 7.594e-04 + +Anderson update took 21.974 ms, out of which F'*F took 7.200 ms; b-Ax took 46.924 ms, out of which Lap took 43.271 ms +Solving Poisson took 85.951 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.088 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 94815) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.120 ms + +This SCF took 236.531 ms, scf error = 7.111e-02 +------------- +SCF iter 4 +------------- + + Chebfilt 4, in Chebyshev filtering, lambda_cutoff = 0.127214, lowerbound = -0.853708, upperbound = 38.605001 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (9 columns, degree = 17): 104.257 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.894 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.905 ms +rank = 0, finding HY took 4.842 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 1.217 ms +Rank 0, Project_Hamiltonian used 7.015 ms +Total time for projection: 7.017 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.043 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.018 ms +rank = 0, Solve_Generalized_EigenProblem used 0.080 ms + first calculated eigval = -0.836489088071629 + last calculated eigval = 0.025037509057782 +The last 9 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 8): +lambda[ 1] = -0.83648908807163 +lambda[ 2] = -0.42968186716364 +lambda[ 3] = -0.32983349788247 +lambda[ 4] = -0.30376972356266 +lambda[ 5] = -0.13306259795918 +lambda[ 6] = -0.00889418402526 +lambda[ 7] = 0.00971846579061 +lambda[ 8] = 0.02170628701431 +lambda[ 9] = 0.02503750905778 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.089 ms +rank = 0, subspace rotation using ScaLAPACK took 1.155 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 1.179 ms + +Total time for subspace rotation: 1.180 ms +collect_all_lambda took: 0.004 ms +Calculate Efermi locally took: 0.006 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = -0.287356590666 calculate fermi energy took 0.013 ms +rank = 0, --- Calculate rho: sum over local bands took 0.435 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.002 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.042 ms +rank = 0, Calculating density and magnetization took 113.114 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.114 ms +rank = 0, Transfering density and magnetization took 0.125 ms +Etot = -18.075268180794 +Eband = -3.799548334279 +E1 = 7.574242872697 +E2 = -3.921816191390 +E3 = -5.616290631788 +Exc = -4.857932992185 +Esc = -26.530136549115 +Entropy = -0.000000001091 +dE = 0.000e+00, dEband = 5.420e-02 +rank = 0, Calculating/Estimating energy took 0.748 ms, Etot = -18.075268181, dEtot = 1.990e-03, dEband = 5.420e-02 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.3010299442197, which took 0.119 ms + +iter_count = 36, r_2norm = 4.020e-05, tol*||rhs|| = 8.328e-05 + +Anderson update took 9.214 ms, out of which F'*F took 3.093 ms; b-Ax took 20.115 ms, out of which Lap took 18.613 ms +WARNING: The density after mixing has negative components! +rank = 0, Mixing (+ precond) took 40.295 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -7.99999993718328, int_rho = 7.99999993718331, int_b + int_rho = 3.109e-14, checking this took 0.151 ms +2-norm of RHS = 75.9408690187221, which took 0.167 ms + +iter_count = 84, r_2norm = 5.637e-04, tol*||rhs|| = 7.594e-04 + +Anderson update took 21.557 ms, out of which F'*F took 7.130 ms; b-Ax took 46.770 ms, out of which Lap took 43.257 ms +Solving Poisson took 85.098 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.088 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 94815) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.117 ms + +This SCF took 247.648 ms, scf error = 6.872e-03 +------------- +SCF iter 5 +------------- + + Chebfilt 5, in Chebyshev filtering, lambda_cutoff = 0.125038, lowerbound = -0.836489, upperbound = 38.605001 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (9 columns, degree = 17): 97.558 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.849 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.860 ms +rank = 0, finding HY took 4.815 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 1.206 ms +Rank 0, Project_Hamiltonian used 6.913 ms +Total time for projection: 6.916 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.032 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.013 ms +rank = 0, Solve_Generalized_EigenProblem used 0.058 ms + first calculated eigval = -0.836329896349489 + last calculated eigval = 0.023969576324811 +The last 9 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 8): +lambda[ 1] = -0.83632989634949 +lambda[ 2] = -0.42983499980184 +lambda[ 3] = -0.32965527103168 +lambda[ 4] = -0.30332552212416 +lambda[ 5] = -0.13338504605451 +lambda[ 6] = -0.01115570010697 +lambda[ 7] = 0.00891298211917 +lambda[ 8] = 0.01993657051689 +lambda[ 9] = 0.02396957632481 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.065 ms +rank = 0, subspace rotation using ScaLAPACK took 0.945 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.960 ms + +Total time for subspace rotation: 0.961 ms +collect_all_lambda took: 0.003 ms +Calculate Efermi locally took: 0.005 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = -0.286912389224 calculate fermi energy took 0.043 ms +rank = 0, --- Calculate rho: sum over local bands took 0.512 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.002 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.044 ms +rank = 0, Calculating density and magnetization took 106.179 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.119 ms +rank = 0, Transfering density and magnetization took 0.131 ms +Etot = -18.075262274584 +Eband = -3.798291359560 +E1 = 7.573024213253 +E2 = -3.921600396918 +E3 = -5.617531315307 +Exc = -4.858990290297 +Esc = -26.530136549115 +Entropy = -0.000000001091 +dE = 0.000e+00, dEband = 4.190e-04 +rank = 0, Calculating/Estimating energy took 0.808 ms, Etot = -18.075262275, dEtot = 1.969e-06, dEband = 4.190e-04 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.1164089555581, which took 0.119 ms + +iter_count = 36, r_2norm = 1.730e-05, tol*||rhs|| = 3.220e-05 + +Anderson update took 9.517 ms, out of which F'*F took 3.275 ms; b-Ax took 20.117 ms, out of which Lap took 18.624 ms +WARNING: The density after mixing has negative components! +rank = 0, Mixing (+ precond) took 40.627 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -7.99999993718328, int_rho = 7.99999993718347, int_b + int_rho = 1.936e-13, checking this took 0.140 ms +2-norm of RHS = 75.9451251175217, which took 0.172 ms + +iter_count = 78, r_2norm = 6.130e-04, tol*||rhs|| = 7.595e-04 + +Anderson update took 19.985 ms, out of which F'*F took 6.649 ms; b-Ax took 43.316 ms, out of which Lap took 40.034 ms +Solving Poisson took 79.003 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.092 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 94815) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.147 ms + +This SCF took 235.437 ms, scf error = 3.797e-03 +------------- +SCF iter 6 +------------- + + Chebfilt 6, in Chebyshev filtering, lambda_cutoff = 0.123970, lowerbound = -0.836330, upperbound = 38.605001 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (9 columns, degree = 17): 99.617 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.889 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.910 ms +rank = 0, finding HY took 4.910 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 1.057 ms +Rank 0, Project_Hamiltonian used 6.915 ms +Total time for projection: 6.917 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.031 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.013 ms +rank = 0, Solve_Generalized_EigenProblem used 0.054 ms + first calculated eigval = -0.836595622793557 + last calculated eigval = 0.022678077487097 +The last 9 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 8): +lambda[ 1] = -0.83659562279356 +lambda[ 2] = -0.42940651485831 +lambda[ 3] = -0.32964942604722 +lambda[ 4] = -0.30323123601519 +lambda[ 5] = -0.13351203520751 +lambda[ 6] = -0.01297861559884 +lambda[ 7] = 0.00856917904322 +lambda[ 8] = 0.01804262035423 +lambda[ 9] = 0.02267807748710 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.056 ms +rank = 0, subspace rotation using ScaLAPACK took 0.906 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.936 ms + +Total time for subspace rotation: 0.937 ms +collect_all_lambda took: 0.003 ms +Calculate Efermi locally took: 0.005 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = -0.286818103113 calculate fermi energy took 0.013 ms +rank = 0, --- Calculate rho: sum over local bands took 0.467 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.002 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.045 ms +rank = 0, Calculating density and magnetization took 108.310 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.087 ms +rank = 0, Transfering density and magnetization took 0.095 ms +Etot = -18.075345063526 +Eband = -3.797765580381 +E1 = 7.572744431208 +E2 = -3.921041186596 +E3 = -5.618157867119 +Exc = -4.859386417862 +Esc = -26.530136549115 +Entropy = -0.000000001091 +dE = 0.000e+00, dEband = 1.753e-04 +rank = 0, Calculating/Estimating energy took 0.966 ms, Etot = -18.075345064, dEtot = 2.760e-05, dEband = 1.753e-04 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0566938557361, which took 0.126 ms + +iter_count = 36, r_2norm = 8.533e-06, tol*||rhs|| = 1.568e-05 + +Anderson update took 9.221 ms, out of which F'*F took 3.025 ms; b-Ax took 19.804 ms, out of which Lap took 18.316 ms +WARNING: The density after mixing has negative components! +rank = 0, Mixing (+ precond) took 39.934 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -7.99999993718328, int_rho = 7.99999993718321, int_b + int_rho = -6.395e-14, checking this took 0.121 ms +2-norm of RHS = 75.9458245755584, which took 0.128 ms + +iter_count = 78, r_2norm = 5.792e-04, tol*||rhs|| = 7.595e-04 + +Anderson update took 19.953 ms, out of which F'*F took 6.619 ms; b-Ax took 43.001 ms, out of which Lap took 39.769 ms +Solving Poisson took 78.440 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.095 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 94815) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.132 ms + +This SCF took 235.849 ms, scf error = 2.632e-03 +------------- +SCF iter 7 +------------- + + Chebfilt 7, in Chebyshev filtering, lambda_cutoff = 0.122678, lowerbound = -0.836596, upperbound = 38.605001 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (9 columns, degree = 17): 98.450 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.856 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.869 ms +rank = 0, finding HY took 4.872 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 1.194 ms +Rank 0, Project_Hamiltonian used 6.974 ms +Total time for projection: 6.976 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.033 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.014 ms +rank = 0, Solve_Generalized_EigenProblem used 0.056 ms + first calculated eigval = -0.836196499093244 + last calculated eigval = 0.021132624948771 +The last 9 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 8): +lambda[ 1] = -0.83619649909324 +lambda[ 2] = -0.42897201137082 +lambda[ 3] = -0.32922730305970 +lambda[ 4] = -0.30275820496957 +lambda[ 5] = -0.13324136148232 +lambda[ 6] = -0.01460171962057 +lambda[ 7] = 0.00842590013695 +lambda[ 8] = 0.01608146093987 +lambda[ 9] = 0.02113262494877 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.059 ms +rank = 0, subspace rotation using ScaLAPACK took 0.899 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.912 ms + +Total time for subspace rotation: 0.913 ms +collect_all_lambda took: 0.003 ms +Calculate Efermi locally took: 0.005 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = -0.286345072065 calculate fermi energy took 0.012 ms +rank = 0, --- Calculate rho: sum over local bands took 0.411 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.002 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.076 ms +rank = 0, Calculating density and magnetization took 107.007 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.084 ms +rank = 0, Transfering density and magnetization took 0.095 ms +Etot = -18.075433887801 +Eband = -3.794308017968 +E1 = 7.570605872878 +E2 = -3.919353688258 +E3 = -5.619194910470 +Exc = -4.860143791233 +Esc = -26.530136549115 +Entropy = -0.000000001091 +dE = 0.000e+00, dEband = 1.153e-03 +rank = 0, Calculating/Estimating energy took 0.815 ms, Etot = -18.075433888, dEtot = 2.961e-05, dEband = 1.153e-03 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0268523738254, which took 0.119 ms + +iter_count = 36, r_2norm = 4.910e-06, tol*||rhs|| = 7.429e-06 + +Anderson update took 9.341 ms, out of which F'*F took 3.121 ms; b-Ax took 20.144 ms, out of which Lap took 18.646 ms +WARNING: The density after mixing has negative components! +rank = 0, Mixing (+ precond) took 40.393 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -7.99999993718328, int_rho = 7.99999993718329, int_b + int_rho = 1.155e-14, checking this took 0.099 ms +2-norm of RHS = 75.9451153776042, which took 0.123 ms + +iter_count = 72, r_2norm = 6.686e-04, tol*||rhs|| = 7.595e-04 + +Anderson update took 18.855 ms, out of which F'*F took 6.338 ms; b-Ax took 40.081 ms, out of which Lap took 37.030 ms +Solving Poisson took 73.165 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.088 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 94815) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.120 ms + +This SCF took 229.680 ms, scf error = 1.929e-03 +------------- +SCF iter 8 +------------- + + Chebfilt 8, in Chebyshev filtering, lambda_cutoff = 0.121133, lowerbound = -0.836196, upperbound = 38.605001 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (9 columns, degree = 17): 97.505 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.900 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.913 ms +rank = 0, finding HY took 4.859 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 1.121 ms +Rank 0, Project_Hamiltonian used 6.926 ms +Total time for projection: 6.929 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.031 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.012 ms +rank = 0, Solve_Generalized_EigenProblem used 0.094 ms + first calculated eigval = -0.835302637899948 + last calculated eigval = 0.019492296870744 +The last 9 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 8): +lambda[ 1] = -0.83530263789995 +lambda[ 2] = -0.42799890647856 +lambda[ 3] = -0.32827071667078 +lambda[ 4] = -0.30170575204741 +lambda[ 5] = -0.13248564979830 +lambda[ 6] = -0.01566176506661 +lambda[ 7] = 0.00876699812558 +lambda[ 8] = 0.01430130252305 +lambda[ 9] = 0.01949229687074 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.097 ms +rank = 0, subspace rotation using ScaLAPACK took 0.891 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.906 ms + +Total time for subspace rotation: 0.907 ms +collect_all_lambda took: 0.004 ms +Calculate Efermi locally took: 0.004 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = -0.285292619151 calculate fermi energy took 0.026 ms +rank = 0, --- Calculate rho: sum over local bands took 0.429 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.002 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.044 ms +rank = 0, Calculating density and magnetization took 106.023 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.129 ms +rank = 0, Transfering density and magnetization took 0.139 ms +Etot = -18.075511148259 +Eband = -3.786556007241 +E1 = 7.566029642825 +E2 = -3.915691236927 +E3 = -5.620930886599 +Exc = -4.861470357163 +Esc = -26.530136549115 +Entropy = -0.000000001091 +dE = 0.000e+00, dEband = 2.584e-03 +rank = 0, Calculating/Estimating energy took 0.884 ms, Etot = -18.075511148, dEtot = 2.575e-05, dEband = 2.584e-03 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0293972749138, which took 0.119 ms + +iter_count = 36, r_2norm = 3.154e-06, tol*||rhs|| = 8.133e-06 + +Anderson update took 9.424 ms, out of which F'*F took 3.076 ms; b-Ax took 20.200 ms, out of which Lap took 18.677 ms +WARNING: The density after mixing has negative components! +rank = 0, Mixing (+ precond) took 40.757 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -7.99999993718328, int_rho = 7.99999993718333, int_b + int_rho = 5.507e-14, checking this took 0.140 ms +2-norm of RHS = 75.9479559088442, which took 0.157 ms + +iter_count = 66, r_2norm = 7.310e-04, tol*||rhs|| = 7.595e-04 + +Anderson update took 17.561 ms, out of which F'*F took 5.690 ms; b-Ax took 37.257 ms, out of which Lap took 34.430 ms +Solving Poisson took 68.606 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.090 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 94815) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.123 ms + +This SCF took 224.566 ms, scf error = 1.003e-03 +------------- +SCF iter 9 +------------- + + Chebfilt 9, in Chebyshev filtering, lambda_cutoff = 0.119492, lowerbound = -0.835303, upperbound = 38.605001 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (9 columns, degree = 17): 97.603 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.819 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.828 ms +rank = 0, finding HY took 4.840 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 1.122 ms +Rank 0, Project_Hamiltonian used 6.830 ms +Total time for projection: 6.832 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.031 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.011 ms +rank = 0, Solve_Generalized_EigenProblem used 0.048 ms + first calculated eigval = -0.834280292646155 + last calculated eigval = 0.018631370854938 +The last 9 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 8): +lambda[ 1] = -0.83428029264615 +lambda[ 2] = -0.42702714471601 +lambda[ 3] = -0.32728574060062 +lambda[ 4] = -0.30072198523251 +lambda[ 5] = -0.13147413540315 +lambda[ 6] = -0.01549623291315 +lambda[ 7] = 0.01042118125979 +lambda[ 8] = 0.01368110290187 +lambda[ 9] = 0.01863137085494 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.051 ms +rank = 0, subspace rotation using ScaLAPACK took 0.822 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.837 ms + +Total time for subspace rotation: 0.838 ms +collect_all_lambda took: 0.039 ms +Calculate Efermi locally took: 0.005 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = -0.284308852327 calculate fermi energy took 0.060 ms +rank = 0, --- Calculate rho: sum over local bands took 0.425 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.001 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.042 ms +rank = 0, Calculating density and magnetization took 105.922 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.084 ms +rank = 0, Transfering density and magnetization took 0.090 ms +Etot = -18.075529153168 +Eband = -3.778630307500 +E1 = 7.561793008535 +E2 = -3.911636164431 +E3 = -5.622466720589 +Exc = -4.862658189018 +Esc = -26.530136549115 +Entropy = -0.000000001091 +dE = 0.000e+00, dEband = 2.642e-03 +rank = 0, Calculating/Estimating energy took 0.688 ms, Etot = -18.075529153, dEtot = 6.002e-06, dEband = 2.642e-03 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0152552849775, which took 0.119 ms + +iter_count = 36, r_2norm = 2.268e-06, tol*||rhs|| = 4.220e-06 + +Anderson update took 9.154 ms, out of which F'*F took 3.058 ms; b-Ax took 19.881 ms, out of which Lap took 18.394 ms +WARNING: The density after mixing has negative components! +rank = 0, Mixing (+ precond) took 40.055 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -7.99999993718328, int_rho = 7.99999993718323, int_b + int_rho = -4.707e-14, checking this took 0.153 ms +2-norm of RHS = 75.9610219884283, which took 0.162 ms + +iter_count = 60, r_2norm = 6.070e-04, tol*||rhs|| = 7.596e-04 + +Anderson update took 15.563 ms, out of which F'*F took 5.148 ms; b-Ax took 33.687 ms, out of which Lap took 31.137 ms +Solving Poisson took 61.646 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.091 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 94815) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.121 ms + +This SCF took 216.446 ms, scf error = 7.450e-04 +The last 9 occupations of kpoints #1 are (Nelectron = 8): +lambda[ 1] = -0.83428029264615, occ[ 1] = 2.00000000000000 +lambda[ 2] = -0.42702714471601, occ[ 2] = 2.00000000000000 +lambda[ 3] = -0.32728574060062, occ[ 3] = 2.00000000000000 +lambda[ 4] = -0.30072198523251, occ[ 4] = 1.99999993718327 +lambda[ 5] = -0.13147413540315, occ[ 5] = 0.00000000000000 +lambda[ 6] = -0.01549623291315, occ[ 6] = 0.00000000000000 +lambda[ 7] = 0.01042118125979, occ[ 7] = 0.00000000000000 +lambda[ 8] = 0.01368110290187, occ[ 8] = 0.00000000000000 +lambda[ 9] = 0.01863137085494, occ[ 9] = 0.00000000000000 + +k = [0.000, 0.000, 0.000] +Occupation of state 8 (90%) = 0.000000000000000. +Occupation of state 9 (100%) = 0.000000000000000. +Start calculating local components of forces ... +time for sorting and interpolate pseudopotential: 0.020 ms, time for Allreduce/Reduce: 0.002 ms +Time for calculating local force components: 2.300 ms +Start Calculating nonlocal forces +force_nloc = + -0.00000022265575 -0.08730892383657 -0.11625014173059 + -0.00000003799292 -0.02890339152154 0.00252116066866 + 0.00000244486829 0.89355892145380 0.41186167337613 +force_loc = + 0.00000028587437 0.08092901784141 0.15087230600835 + -0.00000101019917 -0.00850998534794 -0.02110665482028 + 0.00000464294467 -0.81306325509587 -0.51420207760528 +Time for calculating nonlocal force components: 4.622 ms +forces_xc: + 0.00000000000000 0.00000000000000 0.00000000000000 + 0.00000000000000 0.00000000000000 0.00000000000000 + 0.00000166744179 -0.12396531457609 -0.02801231750158 +Time for calculating XC forces components: 1.740 ms + Cartesian force = + -0.00000252687514 0.02270773769911 0.07272751481262 + -0.00000363828585 -0.00832573317522 0.01951985638325 + 0.00000616516099 -0.01438200452389 -0.09224737119587 +Start calculating exchange-correlation components of stress ... +Start calculating NLCC exchange-correlation components of stress ... +time for sorting and interpolate pseudopotential: 0.020 ms, time for Allreduce/Reduce: 0.000 ms +NLCC XC contribution to stress (GPa): + 1.228311327626559 0.000000414319065 -0.000000310767268 + 0.000000414319065 1.086279881236395 0.001125694371435 + -0.000000310767268 0.001125694371435 1.205919636939021 + +XC contribution to stress (GPa): + 3.073704590443032 0.000000294332031 -0.000000323279870 + 0.000000294332031 2.939503456998144 -0.012348882986408 + -0.000000323279870 -0.012348882986408 3.040286234455746 +Time for calculating exchange-correlation stress components: 2.746 ms +Start calculating local components of stress ... +time for sorting and interpolate pseudopotential: 0.019 ms, time for Allreduce/Reduce: 0.001 ms + +Electrostatics contribution to stress (GPa): + 8.939261125596527 0.000003034180321 -0.000006371227181 + 0.000003034180321 5.807738255281132 -0.436047323319290 + -0.000006371227181 -0.436047323319290 7.894845186145785 +Time for calculating local stress components: 4.102 ms +Start calculating stress contributions from kinetic and nonlocal psp. + +Non-local contribution to stress (GPa): + 14.507714754219707 0.000003335278097 -0.000008269153907 + 0.000003335278097 6.722851183523643 0.031924729623467 + -0.000008269153907 0.031924729623467 13.230956686687581 + +Kinetic contribution to stress (GPa): + -21.495511225716921 -0.000003442601086 0.000015132254263 + -0.000003442601086 -14.078020234921825 0.437212224444207 + 0.000015132254263 0.437212224444207 -19.808002962530118 +Time for calculating nonlocal+kinetic stress components: 11.757 ms + +Electronic contribution to stress (GPa): + 5.025169244542347 0.000003221189363 0.000000168593304 + 0.000003221189363 1.392072660881094 0.020740747761975 + 0.000000168593304 0.020740747761975 4.358085144758993 +@Driver mode: single point #2, Total energy: -18.075529 +@Driver mode: total energy in eV unit: -491.860205 +@Driver mode: get raw header STATUS +@Driver mode: Sending message to socket: HAVEDATA ### +@Driver mode: get raw header GETFORCE +SPARC's electronic stress information is (Ha/Bohr^3): 0.000171 0.000000 0.000000 0.000047 0.000001 0.000148 +Virial matrix is (Ha): -2.356671 -0.000002 -0.000000 + -0.000002 -0.652845 -0.009727 + -0.000000 -0.009727 -2.043826 +@Driver mode: Sending message to socket: FORCEREADY ### +@Driver mode: get raw header STATUS Y +@Driver mode: Sending message to socket: READY ### +@Driver mode: get raw header POSDATA +Starting socket communication +Received from socket the following position data: +natoms: 3 +cell: 22.676714 0.000000 0.000000 + 0.000000 25.561339 0.000000 + 0.000000 0.000000 23.803574 +inverse cell 0.044098 0.000000 0.000000 + 0.000000 0.039122 0.000000 + 0.000000 0.000000 0.042010 + + +CELL_TYP: 0 + +[k1_red,k2_red,k3_red] = 0.0000 0.0000 0.0000 +After symmetry reduction, Nkpts_sym = 1 +k1[ 0]: 0.0000, k2[ 0]: 0.0000, k3[ 0]: 0.0000, kptwt[ 0]: 1.000 +Rbmax_x = 15.273654, Rbmax_y = 15.216600, Rbmax_z = 15.289683 +rlen_ex = 70602, nxp = 41, nyp = 42, nzp = 41 +time spent on qsort: 0.114 ms. +time spent on vectorized spline interp: 0.262 ms. +Z = 1,rb_x = 8.161827,rb_y = 8.133300,rb_z = 8.169842,error = 1.232E-13,Bint = -1.0000000000001 +Z = 1,rb_x = 4.605914,rb_y = 4.591650,rb_z = 4.609921,error = 6.233E-08,Bint = -1.0000000623271 +Z = 1,rb_x = 2.827957,rb_y = 2.820825,rb_z = 2.829960,error = 2.276E-04,Bint = -0.9997724472410 +Z = 1,rb_x = 3.716935,rb_y = 3.706237,rb_z = 3.719941,error = 4.106E-07,Bint = -0.9999995893620 +Z = 1,rb_x = 3.272446,rb_y = 3.263531,rb_z = 3.274950,error = 3.092E-05,Bint = -1.0000309192653 +dx = 0.527365, dy = 0.521660, dz = 0.528968, Ncube_x = 8, Ncube_y = 8, Ncube_z = 8 +ityp = 0, converged in 5 iters, err_cur = 4.11E-07, TOL = 1.00E-06, rb = {3.716935, 3.706237, 3.719941}, after proj to grid rb = {4.218923, 4.173280, 4.231747} +time for finding rb using bisection: 0.323 ms. +time spent on vectorized spline interp: 0.273 ms. +Z = 6,rb_x = 8.371827,rb_y = 8.343300,rb_z = 8.379842,error = 1.388E-08,Bint = -5.9999999861221 +Z = 6,rb_x = 4.920914,rb_y = 4.906650,rb_z = 4.924921,error = 2.392E-05,Bint = -6.0000239181050 +Z = 6,rb_x = 6.646370,rb_y = 6.624975,rb_z = 6.652381,error = 2.791E-06,Bint = -6.0000027911736 +Z = 6,rb_x = 7.509099,rb_y = 7.484137,rb_z = 7.516111,error = 5.759E-08,Bint = -6.0000000575901 +Z = 6,rb_x = 7.077735,rb_y = 7.054556,rb_z = 7.084246,error = 2.707E-07,Bint = -5.9999997292851 +dx = 0.527365, dy = 0.521660, dz = 0.528968, Ncube_x = 14, Ncube_y = 14, Ncube_z = 14 +ityp = 1, converged in 5 iters, err_cur = 2.71E-07, TOL = 1.00E-06, rb = {7.077735, 7.054556, 7.084246}, after proj to grid rb = {7.383116, 7.303240, 7.405556} +time for finding rb using bisection: 0.416 ms. +SocketSCFCOUNT is 4 +Start ground-state calculation. + +Computing nearest neighbor distance (1.868 Bohr) takes 0.001 ms + +WARNING: REFERENCE_CUFOFF (0.500000 Bohr) < MESH_SPACING (dx 0.527365 Bohr, dy 0.521660 Bohr, dz 0.528968 Bohr) in SCF#4 +Calculating electron density ... +Finding atoms that influence the local process domain ... + +Finding influencing atoms took 0.004 ms +Calculating pseudocharge density ... +the global sum of int_b = -7.9999999280270, sum_int_rho = 7.8135139602620 +PosCharge = 7.999999928027, NegCharge = -7.813513960262, scal_fac = 1.023867106236 +After scaling, int_rho = 7.9999999280270, PosCharge + NegCharge - NetCharge = 3.553e-14 +--Calculate Vref took 0.128 ms +--Calculate rho_guess took 0.861 ms + + integral of b = -7.9999999280270, + int{b} + Nelectron + NetCharge = 7.197e-08, + Esc = -26.6090043428757, + MPI_Allreduce took 0.004 ms + +Calculating b & b_ref took 3.588 ms +Finding atoms that has nonlocal influence on the local process domain ... +rank = 0, time for nonlocal influencing atoms: 0.009 ms + +Finding nonlocal influencing atoms in psi-domain took 0.032 ms +Calculate nonlocal projectors ... +rank = 0, Time for spherical harmonics: 0.004 ms + +Calculating nonlocal projectors in psi-domain took 0.016 ms +Finding atoms that has nonlocal influence on the local process domain ... +rank = 0, time for nonlocal influencing atoms: 0.006 ms + +Finding nonlocal influencing atoms in kptcomm_topo took 0.008 ms +Calculate nonlocal projectors ... +rank = 0, Time for spherical harmonics: 0.003 ms + +Calculating nonlocal projectors in kptcomm_topo took 0.011 ms +Initializing Kohn-Sham orbitals ... +Initializing electron density ... +Start SCF calculation ... +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -7.99999992802705, int_rho = 7.99999992802707, int_b + int_rho = 1.776e-14, checking this took 0.148 ms +2-norm of RHS = 78.3359966035972, which took 0.302 ms + +iter_count = 120, r_2norm = 6.891e-04, tol*||rhs|| = 7.834e-04 + +Anderson update took 32.375 ms, out of which F'*F took 10.669 ms; b-Ax took 70.462 ms, out of which Lap took 65.113 ms +Solving Poisson took 128.204 ms +rank = 0, XC calculation took 7.557 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.101 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 94815) to all bandcomms took 0.000 ms +rank = 0, Veff calculation and Bcast (non-blocking) took 0.206 ms +------------- +SCF iter 1 +------------- + +Time for setting up initial guess for Lanczos: 1.023 ms + +Start Lanczos algorithm ... +Wait for veff to be bcasted took 0.000 ms +rank = 0, One H*x took 0.744 ms + Lanczos iter 27, eigmin = -0.755783611, eigmax = 38.206341775, err_eigmin = 1.207e-04, err_eigmax = 9.376e-03, taking 23.813 ms. +rank = 0, Lanczos took 23.824 ms, eigmin = -0.755783611044, eigmax = 38.588405193035 + + Chebfilt 1, in Chebyshev filtering, lambda_cutoff = 0.118631, lowerbound = -0.855784, upperbound = 38.588405 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (9 columns, degree = 17): 97.936 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.856 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.867 ms +rank = 0, finding HY took 4.868 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 1.093 ms +Rank 0, Project_Hamiltonian used 6.871 ms +Total time for projection: 6.874 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.101 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.015 ms +rank = 0, Solve_Generalized_EigenProblem used 0.141 ms + first calculated eigval = -0.756081210511668 + last calculated eigval = 0.020204934057357 +The last 9 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 8): +lambda[ 1] = -0.75608121051167 +lambda[ 2] = -0.42389941106117 +lambda[ 3] = -0.28439731443453 +lambda[ 4] = -0.28184612637228 +lambda[ 5] = -0.12343237000192 +lambda[ 6] = -0.01415921443831 +lambda[ 7] = 0.01485180908848 +lambda[ 8] = 0.01626782009076 +lambda[ 9] = 0.02020493405736 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.144 ms +rank = 0, subspace rotation using ScaLAPACK took 0.851 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.864 ms + +Total time for subspace rotation: 0.865 ms +collect_all_lambda took: 0.003 ms +Calculate Efermi locally took: 0.005 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = -0.265499587858 calculate fermi energy took 0.011 ms +rank = 0, --- Calculate rho: sum over local bands took 0.421 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.001 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.042 ms +rank = 0, Calculating density and magnetization took 131.247 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.107 ms +rank = 0, Transfering density and magnetization took 0.113 ms +Etot = -18.009499380928 +Eband = -3.492448104462 +E1 = 7.515401677839 +E2 = -3.803242433645 +E3 = -5.622403160688 +Exc = -4.849094204506 +Esc = -26.609004342876 +Entropy = -0.000000001257 +dE = 0.000e+00, dEband = 9.539e-02 +rank = 0, Calculating/Estimating energy took 0.764 ms, Etot = -18.009499381, dEtot = 2.201e-02, dEband = 9.539e-02 +Start applying Kerker preconditioner ... +2-norm of RHS = 9.5240907160280, which took 0.127 ms + +iter_count = 24, r_2norm = 2.369e-03, tol*||rhs|| = 2.635e-03 + +Anderson update took 6.206 ms, out of which F'*F took 2.047 ms; b-Ax took 13.381 ms, out of which Lap took 12.382 ms +WARNING: The density after mixing has negative components! +rank = 0, Mixing (+ precond) took 26.668 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -7.99999992802705, int_rho = 7.99999992802721, int_b + int_rho = 1.599e-13, checking this took 0.128 ms +2-norm of RHS = 78.9983789667407, which took 0.158 ms + +iter_count = 114, r_2norm = 5.693e-04, tol*||rhs|| = 7.900e-04 + +Anderson update took 29.180 ms, out of which F'*F took 9.637 ms; b-Ax took 63.563 ms, out of which Lap took 58.730 ms +Solving Poisson took 114.993 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.093 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 94815) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.130 ms + +This SCF took 281.814 ms, scf error = 1.302e-01 +------------- +SCF iter 2 +------------- + + Chebfilt 2, in Chebyshev filtering, lambda_cutoff = 0.120205, lowerbound = -0.756081, upperbound = 38.588405 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (9 columns, degree = 17): 97.210 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.864 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.876 ms +rank = 0, finding HY took 4.840 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 1.184 ms +Rank 0, Project_Hamiltonian used 6.935 ms +Total time for projection: 6.938 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.033 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.013 ms +rank = 0, Solve_Generalized_EigenProblem used 0.097 ms + first calculated eigval = -0.814673969881853 + last calculated eigval = 0.018404150943273 +The last 9 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 8): +lambda[ 1] = -0.81467396988185 +lambda[ 2] = -0.42104177746877 +lambda[ 3] = -0.31708425439695 +lambda[ 4] = -0.30883692253805 +lambda[ 5] = -0.14492034324226 +lambda[ 6] = -0.01505209840690 +lambda[ 7] = 0.00919671648247 +lambda[ 8] = 0.01458943035290 +lambda[ 9] = 0.01840415094327 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.105 ms +rank = 0, subspace rotation using ScaLAPACK took 0.867 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.880 ms + +Total time for subspace rotation: 0.881 ms +collect_all_lambda took: 0.003 ms +Calculate Efermi locally took: 0.004 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = -0.292552900186 calculate fermi energy took 0.010 ms +rank = 0, --- Calculate rho: sum over local bands took 0.426 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.002 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.073 ms +rank = 0, Calculating density and magnetization took 105.721 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.085 ms +rank = 0, Transfering density and magnetization took 0.091 ms +Etot = -17.976576356703 +Eband = -3.723273826343 +E1 = 7.718050089481 +E2 = -3.871685777494 +E3 = -5.555502140723 +Exc = -4.789536193941 +Esc = -26.609004342876 +Entropy = -0.000000001240 +dE = 0.000e+00, dEband = 7.694e-02 +rank = 0, Calculating/Estimating energy took 0.794 ms, Etot = -17.976576357, dEtot = 1.097e-02, dEband = 7.694e-02 +Start applying Kerker preconditioner ... +2-norm of RHS = 2.8646954800770, which took 0.119 ms + +iter_count = 30, r_2norm = 6.791e-04, tol*||rhs|| = 7.925e-04 + +Anderson update took 7.848 ms, out of which F'*F took 2.605 ms; b-Ax took 16.817 ms, out of which Lap took 15.555 ms +WARNING: The density after mixing has negative components! +rank = 0, Mixing (+ precond) took 34.460 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -7.99999992802705, int_rho = 7.99999992802718, int_b + int_rho = 1.297e-13, checking this took 0.127 ms +2-norm of RHS = 78.6071520324695, which took 0.128 ms + +iter_count = 84, r_2norm = 7.415e-04, tol*||rhs|| = 7.861e-04 + +Anderson update took 21.460 ms, out of which F'*F took 7.091 ms; b-Ax took 46.404 ms, out of which Lap took 42.912 ms +Solving Poisson took 84.653 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.093 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 94815) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.132 ms + +This SCF took 233.803 ms, scf error = 5.303e-02 +------------- +SCF iter 3 +------------- + + Chebfilt 3, in Chebyshev filtering, lambda_cutoff = 0.118404, lowerbound = -0.814674, upperbound = 38.588405 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (9 columns, degree = 17): 107.838 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.905 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.925 ms +rank = 0, finding HY took 5.769 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 1.086 ms +Rank 0, Project_Hamiltonian used 7.831 ms +Total time for projection: 7.835 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.034 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.014 ms +rank = 0, Solve_Generalized_EigenProblem used 0.054 ms + first calculated eigval = -0.805166739929174 + last calculated eigval = 0.016588036904500 +The last 9 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 8): +lambda[ 1] = -0.80516673992917 +lambda[ 2] = -0.42644657517857 +lambda[ 3] = -0.31180108650792 +lambda[ 4] = -0.30301838717694 +lambda[ 5] = -0.14275305811434 +lambda[ 6] = -0.01724248845368 +lambda[ 7] = 0.00559339128667 +lambda[ 8] = 0.01279859528116 +lambda[ 9] = 0.01658803690450 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.058 ms +rank = 0, subspace rotation using ScaLAPACK took 0.737 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.751 ms + +Total time for subspace rotation: 0.752 ms +collect_all_lambda took: 0.004 ms +Calculate Efermi locally took: 0.006 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = -0.286734434310 calculate fermi energy took 0.013 ms +rank = 0, --- Calculate rho: sum over local bands took 0.349 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.002 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.042 ms +rank = 0, Calculating density and magnetization took 116.945 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.092 ms +rank = 0, Transfering density and magnetization took 0.097 ms +Etot = -17.974574491809 +Eband = -3.692865555776 +E1 = 7.679228472959 +E2 = -3.882287951331 +E3 = -5.565878487224 +Exc = -4.800099503431 +Esc = -26.609004342876 +Entropy = -0.000000001240 +dE = 0.000e+00, dEband = 1.014e-02 +rank = 0, Calculating/Estimating energy took 0.610 ms, Etot = -17.974574492, dEtot = 6.673e-04, dEband = 1.014e-02 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.4072392629055, which took 0.123 ms + +iter_count = 36, r_2norm = 5.273e-05, tol*||rhs|| = 1.127e-04 + +Anderson update took 10.219 ms, out of which F'*F took 3.172 ms; b-Ax took 20.879 ms, out of which Lap took 19.320 ms +WARNING: The density after mixing has negative components! +rank = 0, Mixing (+ precond) took 41.781 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -7.99999992802705, int_rho = 7.99999992802697, int_b + int_rho = -7.461e-14, checking this took 0.090 ms +2-norm of RHS = 78.6652068760576, which took 0.124 ms + +iter_count = 84, r_2norm = 6.524e-04, tol*||rhs|| = 7.867e-04 + +Anderson update took 22.265 ms, out of which F'*F took 7.332 ms; b-Ax took 47.315 ms, out of which Lap took 43.760 ms +Solving Poisson took 86.382 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.103 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 94815) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.144 ms + +This SCF took 253.836 ms, scf error = 7.072e-03 +------------- +SCF iter 4 +------------- + + Chebfilt 4, in Chebyshev filtering, lambda_cutoff = 0.116588, lowerbound = -0.805167, upperbound = 38.588405 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (9 columns, degree = 17): 101.231 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.757 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.769 ms +rank = 0, finding HY took 4.723 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 0.985 ms +Rank 0, Project_Hamiltonian used 6.518 ms +Total time for projection: 6.520 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.033 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.013 ms +rank = 0, Solve_Generalized_EigenProblem used 0.052 ms + first calculated eigval = -0.808914926552510 + last calculated eigval = 0.015534424707445 +The last 9 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 8): +lambda[ 1] = -0.80891492655251 +lambda[ 2] = -0.42857733773211 +lambda[ 3] = -0.31537986296609 +lambda[ 4] = -0.30722343106275 +lambda[ 5] = -0.14560951101471 +lambda[ 6] = -0.01852082003283 +lambda[ 7] = 0.00384857966275 +lambda[ 8] = 0.01127878935675 +lambda[ 9] = 0.01553442470744 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.056 ms +rank = 0, subspace rotation using ScaLAPACK took 0.688 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.701 ms + +Total time for subspace rotation: 0.702 ms +collect_all_lambda took: 0.003 ms +Calculate Efermi locally took: 0.005 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = -0.290939392526 calculate fermi energy took 0.012 ms +rank = 0, --- Calculate rho: sum over local bands took 0.336 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.002 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.041 ms +rank = 0, Calculating density and magnetization took 108.977 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.077 ms +rank = 0, Transfering density and magnetization took 0.085 ms +Etot = -17.974737432119 +Eband = -3.720191094515 +E1 = 7.699182549433 +E2 = -3.890575351221 +E3 = -5.559559945450 +Exc = -4.794859839591 +Esc = -26.609004342876 +Entropy = -0.000000001240 +dE = 0.000e+00, dEband = 9.109e-03 +rank = 0, Calculating/Estimating energy took 0.600 ms, Etot = -17.974737432, dEtot = 5.431e-05, dEband = 9.109e-03 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.1549137939846, which took 0.123 ms + +iter_count = 36, r_2norm = 2.354e-05, tol*||rhs|| = 4.286e-05 + +Anderson update took 9.260 ms, out of which F'*F took 3.035 ms; b-Ax took 19.909 ms, out of which Lap took 18.395 ms +WARNING: The density after mixing has negative components! +rank = 0, Mixing (+ precond) took 39.441 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -7.99999992802705, int_rho = 7.99999992802696, int_b + int_rho = -8.527e-14, checking this took 0.090 ms +2-norm of RHS = 78.5939682639417, which took 0.119 ms + +iter_count = 66, r_2norm = 6.865e-04, tol*||rhs|| = 7.859e-04 + +Anderson update took 16.962 ms, out of which F'*F took 5.596 ms; b-Ax took 36.422 ms, out of which Lap took 33.656 ms +Solving Poisson took 66.416 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.091 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 94815) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.121 ms + +This SCF took 223.311 ms, scf error = 6.225e-03 +------------- +SCF iter 5 +------------- + + Chebfilt 5, in Chebyshev filtering, lambda_cutoff = 0.115534, lowerbound = -0.808915, upperbound = 38.588405 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (9 columns, degree = 17): 100.428 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.765 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.774 ms +rank = 0, finding HY took 4.640 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 0.915 ms +Rank 0, Project_Hamiltonian used 6.355 ms +Total time for projection: 6.358 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.033 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.014 ms +rank = 0, Solve_Generalized_EigenProblem used 0.054 ms + first calculated eigval = -0.807202977668073 + last calculated eigval = 0.015097905971400 +The last 9 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 8): +lambda[ 1] = -0.80720297766807 +lambda[ 2] = -0.42715741793699 +lambda[ 3] = -0.31334201670903 +lambda[ 4] = -0.30442626235072 +lambda[ 5] = -0.14474936217059 +lambda[ 6] = -0.01895170827725 +lambda[ 7] = 0.00328861926359 +lambda[ 8] = 0.01063928690779 +lambda[ 9] = 0.01509790597140 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.057 ms +rank = 0, subspace rotation using ScaLAPACK took 0.688 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.697 ms + +Total time for subspace rotation: 0.698 ms +collect_all_lambda took: 0.004 ms +Calculate Efermi locally took: 0.005 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = -0.288142321484 calculate fermi energy took 0.013 ms +rank = 0, --- Calculate rho: sum over local bands took 0.334 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.002 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.041 ms +rank = 0, Calculating density and magnetization took 108.042 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.082 ms +rank = 0, Transfering density and magnetization took 0.086 ms +Etot = -17.974777186560 +Eband = -3.704257327419 +E1 = 7.685556872294 +E2 = -3.887468366810 +E3 = -5.564071277474 +Exc = -4.798612031603 +Esc = -26.609004342876 +Entropy = -0.000000001240 +dE = 0.000e+00, dEband = 5.311e-03 +rank = 0, Calculating/Estimating energy took 0.600 ms, Etot = -17.974777187, dEtot = 1.325e-05, dEband = 5.311e-03 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0892058135755, which took 0.119 ms + +iter_count = 36, r_2norm = 1.298e-05, tol*||rhs|| = 2.468e-05 + +Anderson update took 9.565 ms, out of which F'*F took 3.031 ms; b-Ax took 19.815 ms, out of which Lap took 18.296 ms +WARNING: The density after mixing has negative components! +rank = 0, Mixing (+ precond) took 39.565 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -7.99999992802705, int_rho = 7.99999992802703, int_b + int_rho = -2.220e-14, checking this took 0.090 ms +2-norm of RHS = 78.6244476169899, which took 0.136 ms + +iter_count = 72, r_2norm = 6.784e-04, tol*||rhs|| = 7.862e-04 + +Anderson update took 18.843 ms, out of which F'*F took 6.165 ms; b-Ax took 40.026 ms, out of which Lap took 37.019 ms +Solving Poisson took 73.219 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.086 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 94815) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.112 ms + +This SCF took 229.238 ms, scf error = 3.330e-03 +------------- +SCF iter 6 +------------- + + Chebfilt 6, in Chebyshev filtering, lambda_cutoff = 0.115098, lowerbound = -0.807203, upperbound = 38.588405 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (9 columns, degree = 17): 97.718 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.735 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.743 ms +rank = 0, finding HY took 4.582 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 0.919 ms +Rank 0, Project_Hamiltonian used 6.269 ms +Total time for projection: 6.271 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.027 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.013 ms +rank = 0, Solve_Generalized_EigenProblem used 0.042 ms + first calculated eigval = -0.808352882459787 + last calculated eigval = 0.014665713413129 +The last 9 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 8): +lambda[ 1] = -0.80835288245979 +lambda[ 2] = -0.42803239695017 +lambda[ 3] = -0.31456390293702 +lambda[ 4] = -0.30604188273082 +lambda[ 5] = -0.14548253271055 +lambda[ 6] = -0.01942118628342 +lambda[ 7] = 0.00270308358900 +lambda[ 8] = 0.01001390613338 +lambda[ 9] = 0.01466571341313 +==subpsace eigenproblem: bcast eigvals took 0.000 ms +Total time for solving subspace eigenvalue problem: 0.046 ms +rank = 0, subspace rotation using ScaLAPACK took 0.693 ms +rank = 0, Distributing orbital back into band + domain format took 0.000 ms +rank = 0, Subspace_Rotation used 0.704 ms + +Total time for subspace rotation: 0.704 ms +collect_all_lambda took: 0.003 ms +Calculate Efermi locally took: 0.004 ms +Calculate occ from eigvals locally took: 0.000 ms +rank = 0, Efermi = -0.289757900881 calculate fermi energy took 0.010 ms +rank = 0, --- Calculate rho: sum over local bands took 0.364 ms +rank = 0, --- Calculate rho: reduce over all spin_comm took 0.000 ms +rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.000 ms +rank = 0, --- Calculate rho: reduce over all band groups took 0.001 ms +rank = 0, --- Scale rho: scale by 1/dV took 0.042 ms +rank = 0, Calculating density and magnetization took 105.249 ms +rank = 0, starting to transfer density and magnetization ... +rank = 0, D2D took 0.079 ms +rank = 0, Transfering density and magnetization took 0.086 ms +Etot = -17.974893426703 +Eband = -3.713982108129 +E1 = 7.693090508215 +E2 = -3.889932679020 +E3 = -5.561939834051 +Exc = -4.796869995744 +Esc = -26.609004342876 +Entropy = -0.000000001240 +dE = 0.000e+00, dEband = 3.242e-03 +rank = 0, Calculating/Estimating energy took 0.580 ms, Etot = -17.974893427, dEtot = 3.875e-05, dEband = 3.242e-03 +Start applying Kerker preconditioner ... +2-norm of RHS = 0.0491779377750, which took 0.119 ms + +iter_count = 36, r_2norm = 7.400e-06, tol*||rhs|| = 1.360e-05 + +Anderson update took 9.220 ms, out of which F'*F took 3.029 ms; b-Ax took 19.743 ms, out of which Lap took 18.260 ms +WARNING: The density after mixing has negative components! +rank = 0, Mixing (+ precond) took 39.166 ms +Start calculating electrostatic potential ... +Start calculating rhs of the poisson problem +rank = 0, int_b = -7.99999992802705, int_rho = 7.99999992802687, int_b + int_rho = -1.794e-13, checking this took 0.090 ms +2-norm of RHS = 78.6154209554737, which took 0.119 ms + +iter_count = 72, r_2norm = 7.181e-04, tol*||rhs|| = 7.862e-04 + +Anderson update took 18.431 ms, out of which F'*F took 6.192 ms; b-Ax took 39.783 ms, out of which Lap took 36.803 ms +Solving Poisson took 72.285 ms +Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... +---Transfer Veff_loc: D2D took 0.104 ms +---Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms +---Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.000 ms +---Transfer Veff_loc: mpi_bcast (count = 94815) to all bandcomms took 0.000 ms +rank = 0, Transfering Veff from phi-domain to psi-domain took 0.141 ms + +This SCF took 225.264 ms, scf error = 2.689e-03 +------------- +SCF iter 7 +------------- + + Chebfilt 7, in Chebyshev filtering, lambda_cutoff = 0.114666, lowerbound = -0.808353, upperbound = 38.588405 + +Start Chebyshev filtering ... +Total time for Chebyshev filtering (9 columns, degree = 17): 97.925 ms +rank = 0, Distribute orbital to block cyclic format took 0.000 ms +rank = 0, STARTING DSYRK ... +rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.738 ms +rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.000 ms +rank = 0, Distribute data + matrix mult took 0.745 ms +rank = 0, finding HY took 4.609 ms +rank = 0, distributing HY into block cyclic form took 0.000 ms +rank = 0, finding Y'*HY took 0.924 ms +Rank 0, Project_Hamiltonian used 6.335 ms +Total time for projection: 6.338 ms +Start solving generalized eigenvalue problem ... +==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_dsygvd: 0.029 ms +==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.012 ms +rank = 0, Solve_Generalized_EigenProblem used 0.044 ms + first calculated eigval = -0.807845350238507 + last calculated eigval = 0.014249340763362 +The last 9 eigenvalues of kpoints #1 and spin #0 are (Nelectron = 8): +lambda[ 1] = -0.80784535023851 +lambda[ 2] = -0.42749698306178 +lambda[ 3] = -0.31397260310566 +lambda[ 4] = -0.30533355415786 +lambda[ 5] = -0.14520381955526 +lambda[ 6] = -0.01987670479689 +lambda[ 7] = 0.00232821134610 +lambda[ 8] = 0.00936349264852 +lambda[ 9] = 0.01424934076336 diff --git a/tests/sparc-latex-socket-202401/BandStructure.tex b/tests/sparc-latex-socket-202401/BandStructure.tex new file mode 100644 index 00000000..c3de73c6 --- /dev/null +++ b/tests/sparc-latex-socket-202401/BandStructure.tex @@ -0,0 +1,153 @@ +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks,c]{} \label{BandStructure} + +\begin{center} +\Huge \textbf{Band structure} +\end{center} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + + + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{BAND\_STRUCTURE}} \label{BAND_STRUCTURE} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +Integer +\end{block} + +\begin{block}{Default} +0 +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +No unit +\end{block} + +\begin{block}{Example} +\texttt{BAND\_STRUCTURE}: 1 +\end{block} +\end{columns} + +\begin{block}{Description} +Flag for calculation of the band structure. +\end{block} + +%\begin{block}{Remark} +%\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{KPT\_PATHS}} \label{KPT_PATHS} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +Double +\end{block} + +\begin{block}{Default} +None +\end{block} + +\column{0.5\linewidth} +\begin{block}{Unit} +No unit +\end{block} + +\begin{block}{Example} +\texttt{KPT\_PATHS: 2\\} +0.0 0.0 0.0 \# Gamma\\ +0.5 0.5 0.5 \# A\\ +0.5 0.5 0.5 \# A\\ +0.5 0.5 0.0 \# M +\end{block} +\end{columns} + +\begin{block}{Description} +The k-point paths (high-symmetry lines) for band structure calculations. It starts with the total number of high-symmetry lines, followed by fractional coordinates indicating the start and end points of each line. +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{KPT\_PER\_LINE}} \label{KPT_PER_LINE} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +Integer +\end{block} + +\begin{block}{Default} +10 +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +No unit +\end{block} + +\begin{block}{Example} +\texttt{KPT\_PER\_LINE}: 15 +\end{block} +\end{columns} + +\begin{block}{Description} +The number of k-points on each high-symmetry line. +\end{block} + +\begin{block}{Remark} +This value accounts for both endpoints of the high-symmetry line. +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{INPUT\_DENS\_FILE}} \label{INPUT_DENS_FILE} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +String +\end{block} + +\begin{block}{Default} +None +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +No unit +\end{block} + +\begin{block}{Example} +\texttt{INPUT\_DENS\_FILE}: Si.dens Si.densUp Si.densDwn +\end{block} +\end{columns} + +\begin{block}{Description} +The name of the input density file(s) in cube format. +\end{block} + +\begin{block}{Remark} +For spin-unpolarized systems, only the total density file is required. For spin-polarized systems, three density files are required, which are the total electron density, spin-up density, and spin-down density, respectively. +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% diff --git a/tests/sparc-latex-socket-202401/Electrostatics.tex b/tests/sparc-latex-socket-202401/Electrostatics.tex new file mode 100644 index 00000000..32edb2ff --- /dev/null +++ b/tests/sparc-latex-socket-202401/Electrostatics.tex @@ -0,0 +1,149 @@ +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks,c]{} \label{Electrostatics} + +\begin{center} +\Huge \textbf{Electrostatics} +\end{center} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{TOL\_POISSON}} \label{TOL_POISSON} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +Integer +\end{block} + +\begin{block}{Default} +\hyperlink{TOL_SCF}{\texttt{TOL\_SCF}}$\times 0.01$ +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +No unit +\end{block} + +\begin{block}{Example} +\texttt{TOL\_POISSON}: 1e-6 +\end{block} +\end{columns} + +\begin{block}{Description} +The tolerance on the norm of the relative residual for the Poisson equation. +\end{block} + +\begin{block}{Remark} +The tolerance for poisson solver should not be worse than \hyperlink{TOL_SCF}{\texttt{TOL\_SCF}}, otherwise it might seriously affect the convergence of the SCF iteration. +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{MAXIT\_POISSON}} \label{MAXIT_POISSON} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +Integer +\end{block} + +\begin{block}{Default} +$3000$ +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +No unit +\end{block} + +\begin{block}{Example} +\texttt{MAXIT\_POISSON}: 1000 +\end{block} +\end{columns} + +\begin{block}{Description} +The maximum number of iterations for solving the Poisson equation using an iterative linear solver. +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{TOL\_PSEUDOCHARGE}} \label{TOL_PSEUDOCHARGE} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +Double +\end{block} + +\begin{block}{Default} +\hyperlink{TOL_SCF}{\texttt{TOL\_SCF}}$\times 0.001$ +\end{block} + +\column{0.45\linewidth} +\begin{block}{Unit} +No unit +\end{block} + +\begin{block}{Example} +\texttt{TOL\_PSEUDOCHARGE}: 1e-6 +\end{block} +\end{columns} + +\begin{block}{Description} +The error in the net enclosed charge for the pseudocharge density of each atom. +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{REFERENCE\_CUTOFF}} \label{REFERENCE_CUTOFF} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +Double +\end{block} + +\begin{block}{Default} +0.5 +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +Bohr +\end{block} + +\begin{block}{Example} +\texttt{REFERENCE\_CUTOFF}: 1.0 +\end{block} +\end{columns} + +\begin{block}{Description} +The cutoff radius of the reference potential used for evaluating the electrostatic correction arising from overlapping pseudocharge densities. +\end{block} + +\begin{block}{Remark} +This number should be smaller than half the smallest interatomic distance. +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + diff --git a/tests/sparc-latex-socket-202401/Introduction.tex b/tests/sparc-latex-socket-202401/Introduction.tex new file mode 100644 index 00000000..f8508837 --- /dev/null +++ b/tests/sparc-latex-socket-202401/Introduction.tex @@ -0,0 +1,421 @@ +\begin{frame}[allowframebreaks]{\textbf{Introduction}} \label{Introduction} + SPARC is an open-source software package for the accurate, efficient, and scalable solution of the Kohn-Sham density functional theory (DFT) problem. The main features of SPARC currently include + \begin{itemize} + \item Applicable to isolated systems such as molecules as well as extended systems such as crystals, surfaces, and wires. + \item Local, semilocal, and nonlocal (including hybrid) exchange-correlation functionals. + \item Standard ONCV pseudopotentials, including nonlinear core corrections. + \item Calculation of ground state energy, atomic forces, and stress tensor. + \item Structural relaxation and ab initio molecular dynamics (NVE, NVT, and NPT). + \item Spin polarized and unpolarized calculations. + \item Spin-orbit coupling. + \item Dispersion interactions through DFT-D3, vdW-DF1, and vdW-DF2. + \item Symmetry-adaption for cyclic and/or helical symmetries. + \item Linear-scaling Spectral Quadrature (SQ) method. + \item Soft and transferable table of SPMS pseudopotentials. + \end{itemize} + % Additional details regarding the formulation and implementation of SPARC can be found in the accompanying paper. Please direct any questions and report any bugs to Prof.~Phanish Suryanarayana. + + \end{frame} + + \begin{frame}[allowframebreaks]{\textbf{Contributors}} \label{Contributors} + %\begin{itemize} + %\item U.S. Department of Energy, Office of Science: DE-SC0019410 + %\item U.S. National Science Foundation: 1333500 and 1553212 + %\end{itemize} + + \begin{itemize} + \item \textbf{Phanish Suryanarayana} (PI) + \begin{itemize} + \item \textbf{Qimen Xu}: Code infrastructure, SCF, Energy, Force, LDA \\ + \item \textbf{Xin Jing}: Code infrastructure, Hybrid functionals, SOC \\ + \item \textbf{Abhiraj Sharma}: Code infrastructure, k-points, PBE, Stress, Non-orthogonal, Relaxation, NLCC \\ + \item \textbf{Boqin Zhang}: vdW-DF, DFT-D3, meta-GGA (SCAN) \\ + \item \textbf{Shashikant Kumar}: Testing framework, NLCC \\ + \item \textbf{Mostafa Faghih Shojaei}: SPMS table of pseudopotentials \\ + \item \textbf{Swarnava Ghosh}: Preliminary development \\ + \item \textbf{Deepa Phanish}: Initial development + \item \textbf{Tian Tian}: Socket communication layer, code testing, Python API\\ + \end{itemize} + \item \textbf{John E. Pask} (co-PI) + \item \textbf{Edmond Chow} (co-PI) + \begin{itemize} + \item \textbf{Hua Huang}: Subspace eigensolver, DP + \item \textbf{Lucas Erlandson}: Subspace eigensolver, DP + \end{itemize} + \item \textbf{Andrew J. Medford} (co-PI) + \begin{itemize} + \item \textbf{Benjamin Comer}: Code testing, Initial testing framework + \item \textbf{Sushree Jagriti Sahoo}: Code testing + \end{itemize} + \end{itemize} + +\end{frame} + + +\begin{frame}[allowframebreaks]{\textbf{Citation}} \label{Citation} +If you publish work using/regarding SPARC, please cite some of the following articles, particularly those that are most relevant to your work: +\begin{itemize} + \item General: \url{https://doi.org/10.1016/j.softx.2021.100709}, \url{https://doi.org/10.1016/j.cpc.2016.09.020}, \url{https://doi.org/10.1016/j.cpc.2017.02.019} + \item Non-orthogonal systems: \url{https://doi.org/10.1016/j.cplett.2018.04.018} + \item Linear solvers: \url{https://doi.org/10.1016/j.cpc.2018.07.007}, \url{https://doi.org/10.1016/j.jcp.2015.11.018} + \item Stress tensor/pressure: \url{https://doi.org/10.1063/1.5057355} + \item Atomic forces: \url{https://doi.org/10.1016/j.cpc.2016.09.020}, \url{https://doi.org/10.1016/j.cpc.2017.02.019} + \item Mixing: \url{https://doi.org/10.1016/j.cplett.2016.01.033}, \url{https://doi.org/10.1016/j.cplett.2015.06.029}, \url{https://doi.org/10.1016/j.cplett.2019.136983} + \item SPMS pseudopotentials: \url{https://doi.org/10.1016/j.cpc.2022.108594} + \item Cyclic and/or helical symmetry: + \url{https://doi.org/10.1103/PhysRevB.103.035101}, + \url{https://doi.org/10.1103/PhysRevB.100.125143} + \item O(N) Spectral Quadrature method: + \url{https://doi.org/10.1016/j.cpc.2015.11.005}, + \url{https://doi.org/10.1016/j.cplett.2013.08.035}, + \url{https://doi.org/10.1007/978-3-031-22340-2_12} +\end{itemize} +\end{frame} + + + %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + \begin{frame}[allowframebreaks]{\textbf{Acknowledgments}} \label{Acknowledgments} + + \begin{itemize} + \item \textbf{U.S. Department of Energy (DOE), Office of Science (SC): DE-SC0023445, DE-SC0019410} \\ + + \item \textbf{U.S. Department of Energy (DOE), National Nuclear Security Administration (NNSA): Advanced Simulation and Computing (ASC) Program} \\ + + \item \textbf{U.S. Department of Energy (DOE), National Nuclear Security Administration (NNSA): DE-NA0004128 (highT feature)} \\ + + \item \textbf{U.S. National Science Foundation (NSF): 1553212 (cyclix feature) + } \\ + + \item \textbf{U.S. National Science Foundation (NSF): 1663244, and 1333500 (preliminary developments)} \\ + \end{itemize} + + \end{frame} + + \begin{frame}[allowframebreaks,fragile]{\textbf{Installation - Option 1}} \label{Installation:1} + Prerequisite: C compiler, MPI.\\ + There are several options to compile SPARC, depending on the available external libraries. + \begin{itemize} + \item Option 1: Compile with BLAS and LAPACK. + \begin{itemize} + \item Step 1: Install/Load OpenBLAS/BLAS and LAPACK. + \item Step 2: Go to \texttt{src/} directory, there is an available \texttt{makefile}. + \item Step 3 (optional): Edit \texttt{makefile}. If the BLAS library path and LAPACK library path are not in the search path, edit the \texttt{BLASROOT} and \texttt{LAPACKROOT} variables, and add them to \texttt{LDFLAGS}. If you are using BLAS instead of OpenBLAS, replace all \texttt{-lopenblas} flags with \texttt{-lblas}. + \item Step 4 (optional): To turn on \texttt{DEBUG} mode, set \texttt{DEBUG\_MODE} to $1$ in the \texttt{makefile}. + \item Step 5: Within the \texttt{src/} directory, compile the code by \\ + \texttt{\$ make clean; make} + \end{itemize} + \end{itemize} + \end{frame} + + \begin{frame}[allowframebreaks,fragile]{\textbf{Installation - Option 2}} \label{Installation:2} + + \begin{itemize} + \item Option 2 (default): Compile with MKL. + \begin{itemize} + \item Step 1: Install/Load MKL. + \item Step 2: Go to \texttt{src/} directory, there is an available \texttt{makefile}. + \item Step 3: Edit \texttt{makefile}. Set \texttt{USE\_MKL} to $1$ to enable compilation with MKL. If the MKL library path is not in the search path, edit the \texttt{MKLROOT} variable to manually set the MKL path. + \item Step 4 (optional): For the projection/subspace rotation step, to use SPARC routines for matrix data distribution rather than ScaLAPACK (through MKL), set \texttt{USE\_DP\_SUBEIG} to 1. We found on some machines this option is faster. + \item Step 5 (optional): To turn on \texttt{DEBUG} mode, set \texttt{DEBUG\_MODE} to $1$ in the \texttt{makefile}. + \item Step 6: Within the \texttt{src/} directory, compile the code by \\ + \texttt{\$ make clean; make} + \end{itemize} + \end{itemize} + + %\framebreak + \end{frame} + + + \begin{frame}[allowframebreaks,fragile]{\textbf{Installation - Option 3}} \label{Installation:3} + \begin{itemize} + \item Option 3: Compile with BLAS, LAPACK, and ScaLAPACK. + \begin{itemize} + \item Step 1: Install/Load OpenBLAS/BLAS, LAPACK, and ScaLAPACK. + \item Step 2: Go to \texttt{src/} directory, there is an available \texttt{makefile}. + \item Step 3: Edit \texttt{makefile}. Set \texttt{USE\_SCALAPACK} to $1$ to enable compilation with ScaLAPACK. If the BLAS library path, LAPACK library path, and/or ScaLAPACK library path are not in the search path, edit the \texttt{BLASROOT}, \texttt{LAPACKROOT}, and/or \texttt{SCALAPACKROOT} variables accordingly, and add them to \texttt{LDFLAGS}. If you are using BLAS instead of OpenBLAS, replace all \texttt{-lopenblas} flags with \texttt{-lblas}. + \item Step 4 (optional): For the projection/subspace rotation step, to use SPARC routines for matrix data distribution rather than ScaLAPACK, set \texttt{USE\_DP\_SUBEIG} to 1. We found on some machines this option is faster. + \item Step 5 (optional): To turn on \texttt{DEBUG} mode, set \texttt{DEBUG\_MODE} to $1$ in the \texttt{makefile}. + \item Step 6: Within the \texttt{src/} directory, compile the code by \\ + \texttt{\$ make clean; make} + \end{itemize} + \end{itemize} + + \end{frame} + + \begin{frame}[allowframebreaks,fragile]{\textbf{Installation - lib}} \label{Installation:lib} + Once compilation is done, a binary named \texttt{sparc} will be created in the \texttt{lib/} directory. + \end{frame} + + \begin{frame}[allowframebreaks,fragile]{\textbf{Installation - Option 4}} \label{Installation:4} + \begin{itemize} + \item Option 4: Install pre-compiled \texttt{sparc} binaries distributed by \texttt{conda-forge} + + Pre-compiled \texttt{sparc} package can be installed on x86\_64 or + aarch64 Linux platforms with \texttt{anaconda} or + \texttt{miniconda} installed. The binary is compiled with + OpenBLAS and OpenMPI using flags \texttt{USE\_MKL=0 USE\_SCALAPACK=1 USE\_FFTW=1}. + + \begin{itemize} + + \item Step 1 (optional): create a conda environment (e.g. \texttt{sparc-env}) +\begin{verbatim} +$ conda create -n sparc-env +$ conda activate sparc-env +\end{verbatim} + + \item Step 2: install conda package \texttt{sparc-x} +\begin{verbatim} +$ conda install -c conda-forge sparc-x +$ echo sparc binary is located at: $(which sparc) +$ echo .psp files installed at: $SPARC_PSP_PATH +$ echo SPARC doc files installed at: $SPARC_DOC_PATH +\end{verbatim} + \end{itemize} + \end{itemize} + + \end{frame} + + + + + \begin{frame}[allowframebreaks]{\textbf{Input files}} \label{Inputfiles} + The required input files to run a simulation with SPARC are + \begin{itemize} + \item ``.inpt" file -- User options and parameters. + \item ``.ion" file -- Atomic information. + \end{itemize} + It is required that the ``.inpt" and ``.ion" files are located in the same directory and share the same name. A detailed description of the input options is provided in this document. Examples of input files can be found in the directory \texttt{SPARC/tests}. \\ + \hspace{3mm}In addition, SPARC requires pseudopotential files of psp8 format which can be generated by D. R. Hamann's open-source pseudopotential code \href{http://www.mat-simresearch.com/}{ONCVPSP}. A large number of accurate and efficient pseudopotentials are already provided within the package. For access to more pseudopotentials, the user is referred to the \href{http://www.quantum-simulation.org/potentials/sg15_oncv/}{SG15 ONCV potentials}. Using the \href{http://www.mat-simresearch.com/}{ONCVPSP} input files included in the \href{http://www.quantum-simulation.org/potentials/sg15_oncv/}{SG15 ONCV potentials}, one can easily convert the \href{http://www.quantum-simulation.org/potentials/sg15_oncv/}{SG15 ONCV potentials} from upf format to psp8 format. Paths to the pseudopotential files are specified in the ``.ion" file. + \end{frame} + + + + \begin{frame}[allowframebreaks,fragile]{\textbf{Execution}} \label{Execution} + SPARC can be executed in parallel using the \texttt{mpirun} command. Sample PBS script files are available in ``SPARC/tests" folder. It is required that the ``.inpt" and ``.ion" files are located in the same directory and share the same name. For example, to run a simulation with 8 processes with input files as ``filename.inpt" and ``filename.ion" in the root directory (\texttt{SPARC/}), use the following command: + \begin{verbatim} + $ mpirun -np 8 ./lib/sparc -name filename + \end{verbatim} + As an example, one can run one of the tests located in `SPARC/tests/`. First go to `SPARC/tests/Example\_tests/` directory: + \begin{verbatim} + $ cd tests/Example_tests/ + \end{verbatim} + There are a few input files available. Run a DC silicon system by + \begin{verbatim} + $ mpirun -np 24 ../../lib/sparc -name Si8_kpt + \end{verbatim} + + The result is printed to output file ``Si8\_kpt.out", located in the same directory as the input files. If the file ``Si8\_kpt.out" is already present, the result will be printed to ``Si8\_kpt.out\_1" instead. The max number of ``.out" files allowed with the same name is 100. Once this number is reached, the result will instead overwrite the ``Si8\_kpt.out" file. One can compare the result with the reference out file named ``Si8\_kpt.refout".\\%\\~\\ + + % The result is printed to output file ``Si8-ONCV-0.4.out", located in the same directory as the input files. If the file ``Si8-ONCV-0.4.out" is already present, the result will be printed to ``Si8-ONCV-0.4.out\_1" instead. The max number of ``.out" files allowed with the same name is 100. Once this number is reached, the result will instead overwrite the ``Si8-ONCV-0.4.out" file. One can compare the result with the reference out file named ``Si8-ONCV-0.4.refout".\\%\\~\\ + + \hspace{3mm} In the \texttt{tests/} directory, we also provide a suite of tests which are arranged in a hierarchy of folders. Each test system has its own directory. A python script is also provided which launches the suite of test systems. To run a set of four quick tests locally on the CPU, simply run: + \begin{verbatim} + $ python test.py quick_run + \end{verbatim} + + The result is stored in the corresponding directory of the tests. A message is also printed in the terminal showing if the tests passed or failed. The tests can also be launched in parallel on a cluster by using the Python script. Detailed information on using the python script can be found in the 'ReadMe' file in the `tests/` directory. + \end{frame} + + + \begin{frame}[allowframebreaks,fragile]{\textbf{Output}} \label{Output} + Upon successful execution of the \texttt{sparc} code, depending on the calculations performed, some output files will be created in the same location as the input files. \\ + + \textbf{Single point calculations} \\ + \begin{itemize} + \item ``.out" file -- General information about the test, including input parameters, SCF convergence progress, ground state properties and timing information. + \item ``.static" file -- Atomic positions and atomic forces if the user chooses to print these information. + \end{itemize} + + \textbf{Structural relaxation calculations} \\ + \begin{itemize} + \item ``.out" file -- See above. + \item ``.geopt" file -- Atomic positions and atomic forces for atomic relaxation, cell lengths and stress tensor for volume relaxation, and atomic positions, atomic forces, cell dimensions, and stress tensor for full relaxation. + \item ``.restart" file -- Information necessary to perform a restarted structural relaxation calculation. Only created if atomic relaxation is performed. + \end{itemize} + + \textbf{Quantum molecular dynamics (QMD) calculations} \\ + \begin{itemize} + \item ``.out" file -- See above. + \item ``.aimd" file -- Atomic positions, atomic velocities, atomic forces, electronic temperature, ionic temperature and total energy for each QMD step. + \item ``.restart" file -- Information necessary to perform a restarted QMD calculation. + \end{itemize} + + \end{frame} + + + + \begin{frame}[allowframebreaks]{\textbf{Input file options}} \label{Index} + \vspace{-2mm} + \begin{block}{System} + \hyperlink{CELL}{\texttt{CELL}} $\vert$ + \hyperlink{LATVEC_SCALE}{\texttt{LATVEC\_SCALE}} $\vert$ + \hyperlink{LATVEC}{\texttt{LATVEC}} $\vert$ + \hyperlink{FD_GRID}{\texttt{FD\_GRID}} $\vert$ + \hyperlink{MESH_SPACING}{\texttt{MESH\_SPACING}} $\vert$ + \hyperlink{ECUT}{\texttt{ECUT}} $\vert$ + \hyperlink{BC}{\texttt{BC}} $\vert$ + \hyperlink{FD_ORDER}{\texttt{FD\_ORDER}} $\vert$ + \hyperlink{EXCHANGE_CORRELATION}{\texttt{EXCHANGE\_CORRELATION}} $\vert$ + \hyperlink{SPIN_TYP}{\texttt{SPIN\_TYP}} $\vert$ + \hyperlink{KPOINT_GRID}{\texttt{KPOINT\_GRID}} $\vert$ + \hyperlink{KPOINT_SHIFT}{\texttt{KPOINT\_SHIFT}} $\vert$ + \hyperlink{ELEC_TEMP_TYPE}{\texttt{ELEC\_TEMP\_TYPE}} $\vert$ + \hyperlink{ELEC_TEMP}{\texttt{ELEC\_TEMP}} $\vert$ + \hyperlink{SMEARING}{\texttt{SMEARING}} $\vert$ + \hyperlink{NSTATES}{\texttt{NSTATES}} $\vert$ + \hyperlink{D3_FLAG}{\texttt{D3\_FLAG}} $\vert$ + \hyperlink{D3_RTHR}{\texttt{D3\_RTHR}} $\vert$ + \hyperlink{D3_CN_THR}{\texttt{D3\_CN\_THR}} $\vert$ + \hyperlink{EXX_RANGE_FOCK}{\texttt{EXX\_RANGE\_FOCK}} $\vert$ + \hyperlink{EXX_RANGE_PBE}{\texttt{EXX\_RANGE\_PBE}} $\vert$ + \hyperlink{ATOM_TYPE}{\texttt{ATOM\_TYPE}} $\vert$ + \hyperlink{PSEUDO_POT}{\texttt{PSEUDO\_POT}} $\vert$ + \hyperlink{N_TYPE_ATOM}{\texttt{N\_TYPE\_ATOM}} $\vert$ + \hyperlink{COORD}{\texttt{COORD}} $\vert$ + \hyperlink{COORD_FRAC}{\texttt{COORD\_FRAC}} $\vert$ + \hyperlink{RELAX}{\texttt{RELAX}} $\vert$ + \hyperlink{SPIN}{\texttt{SPIN}} + \end{block} + + \begin{block}{SCF} + \hyperlink{CHEB_DEGREE}{\texttt{CHEB\_DEGREE}} $\vert$ + \hyperlink{CHEFSI_BOUND_FLAG}{\texttt{CHEFSI\_BOUND\_FLAG}} $\vert$ + \hyperlink{RHO_TRIGGER}{\texttt{RHO\_TRIGGER}} $\vert$ + \hyperlink{NUM_CHEFSI}{\texttt{NUM\_CHEFSI}} $\vert$ + \hyperlink{MAXIT_SCF}{\texttt{MAXIT\_SCF}} $\vert$ + \hyperlink{MINIT_SCF}{\texttt{MINIT\_SCF}} $\vert$ + \hyperlink{TOL_SCF}{\texttt{TOL\_SCF}} $\vert$ + \hyperlink{SCF_FORCE_ACC}{\texttt{SCF\_FORCE\_ACC}} $\vert$ + \hyperlink{SCF_ENERGY_ACC}{\texttt{SCF\_ENERGY\_ACC}} $\vert$ + \hyperlink{TOL_LANCZOS}{\texttt{TOL\_LANCZOS}} $\vert$ + \hyperlink{MIXING_VARIABLE}{\texttt{MIXING\_VARIABLE}} $\vert$ + \hyperlink{MIXING_HISTORY}{\texttt{MIXING\_HISTORY}} $\vert$ + \hyperlink{MIXING_PARAMETER}{\texttt{MIXING\_PARAMETER}} $\vert$ + \hyperlink{MIXING_PARAMETER_SIMPLE}{\texttt{MIXING\_PARAMETER\_SIMPLE}} $\vert$ + \hyperlink{MIXING_PARAMETER_MAG}{\texttt{MIXING\_PARAMETER\_MAG}} $\vert$ + \hyperlink{MIXING_PARAMETER_SIMPLE_MAG}{\texttt{MIXING\_PARAMETER\_SIMPLE\_MAG}} $\vert$ + \hyperlink{PULAY_FREQUENCY}{\texttt{PULAY\_FREQUENCY}} $\vert$ + \hyperlink{PULAY_RESTART}{\texttt{PULAY\_RESTART}} $\vert$ + \hyperlink{MIXING_PRECOND}{\texttt{MIXING\_PRECOND}} $\vert$ + \hyperlink{MIXING_PRECOND_MAG}{\texttt{MIXING\_PRECOND\_MAG}} $\vert$ + \hyperlink{TOL_PRECOND}{\texttt{TOL\_PRECOND}} $\vert$ + \hyperlink{PRECOND_KERKER_KTF}{\texttt{PRECOND\_KERKER\_KTF}} $\vert$ + \hyperlink{PRECOND_KERKER_THRESH}{\texttt{PRECOND\_KERKER\_THRESH}} $\vert$ + \hyperlink{PRECOND_KERKER_KTF_MAG}{\texttt{PRECOND\_KERKER\_KTF\_MAG}} $\vert$ + \hyperlink{PRECOND_KERKER_THRESH_MAG}{\texttt{PRECOND\_KERKER\_THRESH\_MAG}} $\vert$ + \hyperlink{FIX_RAND}{\texttt{FIX\_RAND}} $\vert$ + \hyperlink{TOL_FOCK}{\texttt{TOL\_FOCK}} $\vert$ + \hyperlink{MAXIT_FOCK}{\texttt{MAXIT\_FOCK}} $\vert$ + \hyperlink{MINIT_FOCK}{\texttt{MINIT\_FOCK}} $\vert$ + \hyperlink{TOL_SCF_INIT}{\texttt{TOL\_SCF\_INIT}} $\vert$ + \hyperlink{ACE_FLAG}{\texttt{ACE\_FLAG}} $\vert$ + \hyperlink{EXX_METHOD}{\texttt{EXX\_METHOD}} $\vert$ + \hyperlink{EXX_MEM}{\texttt{EXX\_MEM}} $\vert$ + \hyperlink{EXX_FRAC}{\texttt{EXX\_FRAC}} $\vert$ + \hyperlink{EXX_ACE_VALENCE_STATES}{\texttt{EXX\_ACE\_VALENCE\_STATES}} $\vert$ + \hyperlink{EXX_DOWNSAMPLING}{\texttt{EXX\_DOWNSAMPLING}} $\vert$ + \hyperlink{EXX_DIVERGENCE}{\texttt{EXX\_DIVERGENCE}} + \end{block} + + \vspace{-2mm} + \begin{block}{Electrostatics} + \hyperlink{TOL_POISSON}{\texttt{TOL\_POISSON}} $\vert$ + \hyperlink{MAXIT_POISSON}{\texttt{MAXIT\_POISSON}} $\vert$ + \hyperlink{TOL_PSEUDOCHARGE}{\texttt{TOL\_PSEUDOCHARGE}} $\vert$ + \hyperlink{REFERENCE_CUTOFF}{\texttt{REFERENCE\_CUTOFF}} + \end{block} + + \vspace{-2mm} + \begin{block}{Stress calculation} + \hyperlink{CALC_STRESS}{\texttt{CALC\_STRESS}} $\vert$ + \hyperlink{CALC_PRES}{\texttt{CALC\_PRES}} + \end{block} + \vspace{-2mm} + + \begin{block}{QMD} + \hyperlink{MD_FLAG}{\texttt{MD\_FLAG}} $\vert$ + \hyperlink{MD_METHOD}{\texttt{MD\_METHOD}} $\vert$ + \hyperlink{MD_NSTEP}{\texttt{MD\_NSTEP}} $\vert$ + \hyperlink{MD_TIMESTEP}{\texttt{MD\_TIMESTEP}} $\vert$ + \hyperlink{ION_TEMP}{\texttt{ION\_TEMP}} $\vert$ + \hyperlink{ION_TEMP_END}{\texttt{ION\_TEMP\_END}} $\vert$ + \hyperlink{ION_VEL_DSTR}{\texttt{ION\_VEL\_DSTR}} $\vert$ + \hyperlink{ION_VEL_DSTR_RAND}{\texttt{ION\_VEL\_DSTR\_RAND}} $\vert$ + \hyperlink{QMASS}{\texttt{QMASS}} $\vert$ + \hyperlink{NPT_NH_QMASS}{\texttt{NPT\_NH\_QMASS}} $\vert$ + \hyperlink{NPT_NH_BMASS}{\texttt{NPT\_NH\_BMASS}} $\vert$ + \hyperlink{NPT_NP_QMASS}{\texttt{NPT\_NP\_QMASS}} $\vert$ + \hyperlink{NPT_NP_BMASS}{\texttt{NPT\_NP\_BMASS}} $\vert$ + \hyperlink{NPT_SCALE_VECS}{\texttt{NPT\_SCALE\_VECS}} $\vert$ + \hyperlink{NPT_SCALE_CONSTRAINTS}{\texttt{NPT\_SCALE\_CONSTRAINTS}} $\vert$ + \hyperlink{TARGET_PRESSURE}{\texttt{TARGET\_PRESSURE}} $\vert$ + \hyperlink{RESTART_FLAG}{\texttt{RESTART\_FLAG}} $\vert$ + \hyperlink{TWTIME}{\texttt{TWTIME}} + \end{block} + + \vspace{-2mm} + \begin{block}{Structural relaxation} + \hyperlink{RELAX_FLAG}{\texttt{RELAX\_FLAG}} $\vert$ + \hyperlink{RELAX_METHOD}{\texttt{RELAX\_METHOD}} $\vert$ + \hyperlink{RELAX_NITER}{\texttt{RELAX\_NITER}} $\vert$ + \hyperlink{TOL_RELAX}{\texttt{TOL\_RELAX}} $\vert$ + \hyperlink{TOL_RELAX_CELL}{\texttt{TOL\_RELAX\_CELL}} $\vert$ + \hyperlink{RELAX_MAXDILAT}{\texttt{RELAX\_MAXDILAT}} $\vert$ + \hyperlink{NLCG_SIGMA}{\texttt{NLCG\_SIGMA}} $\vert$ + \hyperlink{L_HISTORY}{\texttt{L\_HISTORY}} $\vert$ + \hyperlink{L_FINIT_STP}{\texttt{L\_FINIT\_STP}} $\vert$ + \hyperlink{L_MAXMOV}{\texttt{L\_MAXMOV}} $\vert$ + \hyperlink{L_AUTOSCALE}{\texttt{L\_AUTOSCALE}} $\vert$ + \hyperlink{L_LINEOPT}{\texttt{L\_LINEOPT}} $\vert$ + \hyperlink{L_ICURV}{\texttt{L\_ICURV}} $\vert$ + \hyperlink{FIRE_DT}{\texttt{FIRE\_DT}} $\vert$ + \hyperlink{FIRE_MASS}{\texttt{FIRE\_MASS}} $\vert$ + \hyperlink{FIRE_MAXMOV}{\texttt{FIRE\_MAXMOV}} $\vert$ + \hyperlink{RESTART_FLAG}{\texttt{RESTART\_FLAG}} + \end{block} + + \vspace{-2mm} + \begin{block}{Band structure} + \hyperlink{BAND_STRUCTURE}{\texttt{BAND\_STRUCTURE}} $\vert$ + \hyperlink{KPT_PATHS}{\texttt{KPT\_PATHS}} $\vert$ + \hyperlink{KPT_PER_LINE}{\texttt{KPT\_PER\_LINE}} $\vert$ + \hyperlink{INPUT_DENS_FILE}{\texttt{INPUT\_DENS\_FILE}} + \end{block} + + \begin{block}{Print options} + \hyperlink{PRINT_ATOMS}{\texttt{PRINT\_ATOMS}} $\vert$ + \hyperlink{PRINT_FORCES}{\texttt{PRINT\_FORCES}} $\vert$ + \hyperlink{PRINT_MDOUT}{\texttt{PRINT\_MDOUT}} $\vert$ + \hyperlink{PRINT_RELAXOUT}{\texttt{PRINT\_RELAXOUT}} $\vert$ + \hyperlink{PRINT_RESTART}{\texttt{PRINT\_RESTART}} $\vert$ + \hyperlink{PRINT_RESTART_FQ}{\texttt{PRINT\_RESTART\_FQ}} $\vert$ + \hyperlink{PRINT_VELS}{\texttt{PRINT\_VELS}} $\vert$ + \hyperlink{OUTPUT_FILE}{\texttt{OUTPUT\_FILE}} $\vert$ + \hyperlink{PRINT_EIGEN}{\texttt{PRINT\_EIGEN}} $\vert$ + \hyperlink{PRINT_DENSITY}{\texttt{PRINT\_DENSITY}} $\vert$ + \hyperlink{PRINT_ORBITAL}{\texttt{PRINT\_ORBITAL}} $\vert$ + \hyperlink{PRINT_ENERGY_DENSITY}{\texttt{PRINT\_ENERGY\_DENSITY}} + \end{block} + + \begin{block}{Parallelization options} + \hyperlink{NP_SPIN_PARAL}{\texttt{NP\_SPIN\_PARAL}} $\vert$ + \hyperlink{NP_KPOINT_PARAL}{\texttt{NP\_KPOINT\_PARAL}} $\vert$ + \hyperlink{NP_BAND_PARAL}{\texttt{NP\_BAND\_PARAL}} $\vert$ + \hyperlink{NP_DOMAIN_PARAL}{\texttt{NP\_DOMAIN\_PARAL}} $\vert$ + \hyperlink{NP_DOMAIN_PHI_PARAL}{\texttt{NP\_DOMAIN\_PHI\_PARAL}} $\vert$ + \hyperlink{EIG_SERIAL_MAXNS}{\texttt{EIG\_SERIAL\_MAXNS}} $\vert$ + \hyperlink{EIG_PARAL_BLKSZ}{\texttt{EIG\_PARAL\_BLKSZ}} $\vert$ + \hyperlink{EIG_PARAL_ORFAC}{\texttt{EIG\_PARAL\_ORFAC}} $\vert$ + \hyperlink{EIG_PARAL_MAXNP}{\texttt{EIG\_PARAL\_MAXNP}} + \end{block} + + \begin{block}{Socket communication} + \hyperlink{SOCKET_FLAG}{\texttt{SOCKET\_FLAG}} $\vert$ + \hyperlink{SOCKET_HOST}{\texttt{SOCKET\_HOST}} $\vert$ + \hyperlink{SOCKET_PORT}{\texttt{SOCKET\_PORT}} $\vert$ + \hyperlink{SOCKET_INET}{\texttt{SOCKET\_INET}} $\vert$ + \hyperlink{SOCKET_MAX_NITER}{\texttt{SOCKET\_MAX\_NITER}} $\vert$ + \end{block} + + \end{frame} + diff --git a/tests/sparc-latex-socket-202401/MD.tex b/tests/sparc-latex-socket-202401/MD.tex new file mode 100644 index 00000000..c90c0305 --- /dev/null +++ b/tests/sparc-latex-socket-202401/MD.tex @@ -0,0 +1,695 @@ +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks,c]{} \label{MD} + +\begin{center} +\Huge \textbf{QMD} +\end{center} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + + + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{MD\_FLAG}} \label{MD_FLAG} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +Integer +\end{block} + +\begin{block}{Default} +0 +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +No unit +\end{block} + +\begin{block}{Example} +\texttt{MD\_FLAG}: 1 +\end{block} +\end{columns} + +\begin{block}{Description} +QMD simulations are performed if the flag is set to 1. +\end{block} + +\begin{block}{Remark} +\hyperlink{MD_FLAG}{\texttt{MD\_FLAG}} and \hyperlink{RELAX_FLAG}{\texttt{RELAX\_FLAG}} both cannot be set to a value greater than 0. +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{MD\_METHOD}} \label{MD_METHOD} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +String +\end{block} + +\begin{block}{Default} +NVT\_NH +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +No unit +\end{block} + +\begin{block}{Example} +\texttt{MD\_METHOD}: NVE +\end{block} +\end{columns} + +\begin{block}{Description} +Type of QMD to be performed. Currently, NVE (microcanonical ensemble), NVT\_NH (canonical ensemble with Nose-Hoover thermostat), NVK\_G (isokinetic ensemble with Gaussian thermostat), NPT\_NH (isothermal-isobaric ensemble with Nose-Hoover thermostat) and NPT\_NP (isothermal-isobaric ensemble with Nose-Poincare thermostat) are supported. +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{MD\_NSTEP}} \label{MD_NSTEP} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +Integer +\end{block} + +\begin{block}{Default} +1e7 +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +No unit +\end{block} + +\begin{block}{Example} +\texttt{MD\_NSTEP}: 100 +\end{block} +\end{columns} + +\begin{block}{Description} +Specifies the number of QMD steps. +\end{block} + +\begin{block}{Remark} +If MD\_NSTEP $= N$, the QMD runs from $0$ to $(N-1) \times$ \hyperlink{MD_TIMESTEP}{\texttt{MD\_TIMESTEP}} fs. +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{MD\_TIMESTEP}} \label{MD_TIMESTEP} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +Double +\end{block} + +\begin{block}{Default} +1 +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +Femtosecond +\end{block} + +\begin{block}{Example} +\texttt{MD\_TIMESTEP}: 0.1 +\end{block} +\end{columns} + +\begin{block}{Description} +QMD time step. +\end{block} + +\begin{block}{Remark} +Total QMD time is given by: \hyperlink{MD_TIMESTEP}{\texttt{MD\_TIMESTEP}} $\times$ (\hyperlink{MD_NSTEP}{\texttt{MD\_NSTEP}} - 1). +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{ION\_TEMP}} \label{ION_TEMP} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +Double +\end{block} + +\begin{block}{Default} +No Default +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +Kelvin +\end{block} + +\begin{block}{Example} +\texttt{ION\_TEMP}: 315 +\end{block} +\end{columns} + +\begin{block}{Description} +Starting ionic temperature in QMD, used to generate initial velocity distribution. +\end{block} + +\begin{block}{Remark} +Must be specified if \hyperlink{MD_FLAG}{\texttt{MD\_FLAG}} is set to $1$. It is also the target temperature in \hyperlink{MD_METHOD}{\texttt{MD\_METHOD}} NPT\_NH and NPT\_NP. +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{ION\_TEMP\_END}} \label{ION_TEMP_END} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +Double +\end{block} + +\begin{block}{Default} +ION\_TEMP +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +Kelvin +\end{block} + +\begin{block}{Example} +\texttt{ION\_TEMP\_END}: 100 +\end{block} +\end{columns} + +\begin{block}{Description} +Specifies the final temperature of the thermostat. Thermostat temperature is varied linearly from \hyperlink{ION_TEMP}{\texttt{ION\_TEMP}} to \hyperlink{ION_TEMP_END}{\texttt{ION\_TEMP\_END}} with respect to time. +\end{block} + +\begin{block}{Remark} +Available for NVT\_NH quantum molecular dynamics only. Not supported in NPT\_NH and NPT\_NP. +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +% \begin{frame}[allowframebreaks]{\texttt{ION\_ELEC\_EQT}} \label{ION_ELEC_EQT} +% \vspace*{-12pt} +% \begin{columns} +% \column{0.4\linewidth} +% \begin{block}{Type} +% Integer +% \end{block} + +% \begin{block}{Default} +% 1 +% \end{block} + +% \column{0.4\linewidth} +% \begin{block}{Unit} +% No unit +% \end{block} + +% \begin{block}{Example} +% \texttt{ION\_ELEC\_EQT}: 0 +% \end{block} +% \end{columns} + +% \begin{block}{Description} +% Flag that determines whether the \hyperlink{ELEC_TEMP}{\texttt{ELEC\_TEMP}} will be set equal to \hyperlink{ION_TEMP}{\texttt{ION\_TEMP}} during MD. +% \end{block} + +% \begin{block}{Remark} +% If the flag is set to 0, the values of \hyperlink{ELEC_TEMP}{\texttt{ELEC\_TEMP}} and \hyperlink{ION_TEMP}{\texttt{ION\_TEMP}} need to be identical. +% \end{block} + +% \end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{ION\_VEL\_DSTR}} \label{ION_VEL_DSTR} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +Integer +\end{block} + +\begin{block}{Default} +2 +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +No unit +\end{block} + +\begin{block}{Example} +\texttt{ION\_VEL\_DSTR}: 1 +\end{block} +\end{columns} + +\begin{block}{Description} +Specifies the type of distribution for the initial velocity of atoms based on their initial temperature. Choose $1$ for uniform velocity distribution and $2$ for Maxwell-Boltzmann distribution. +\end{block} + +\begin{block}{Remark} +Currently, the code supports only two options for the variable. +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{ION\_VEL\_DSTR\_RAND}} \label{ION_VEL_DSTR_RAND} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +Integer +\end{block} + +\begin{block}{Default} +0 +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +No unit +\end{block} + +\begin{block}{Example} +\texttt{ION\_VEL\_DSTR\_RAND}: 1 +\end{block} +\end{columns} + +\begin{block}{Description} +Flag to reseed the initial velocities of atoms in a QMD simulation. Set this flag to $1$ to shuffle (change the random seed for) the initial velocities for different runs. Set this flag to $0$ to maintain the same initial velocities. +\end{block} + +\begin{block}{Remark} +This option is convenient for parallel statistics calculations. +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{QMASS}} \label{QMASS} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +Double +\end{block} + +\begin{block}{Default} +1653.654933459720 +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +atomic unit +\end{block} + +\begin{block}{Example} +\texttt{QMASS}: 100000 +\end{block} +\end{columns} + +\begin{block}{Description} +Gives the inertia factor for Nose Hoover thermostat. +\end{block} + +\begin{block}{Remark} +Applicable to NVT\_NH \hyperlink{MD_METHOD}{\texttt{MD\_METHOD}} only. +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{NPT\_NH\_QMASS}} \label{NPT_NH_QMASS} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +1st number int; others double +\end{block} + +\begin{block}{Default} +No default value +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +atomic unit +\end{block} + +\begin{block}{Example} +\texttt{NPT\_NH\_QMASS}: 2\;700.0\;700.0 +\end{block} +\end{columns} + +\begin{block}{Description} +Gives the amount (first number) and inertia masses (others) of thermostats in NPT\_NH. The maximum amount of thermostat variables of the Nose-Hoover chain is 60 +\end{block} + +\begin{block}{Remark} +Applicable to NPT\_NH \hyperlink{MD_METHOD}{\texttt{MD\_METHOD}} only. +Program will exit if NPT\_NH is selected but NPT\_NH\_QMASS is not input +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{NPT\_NH\_BMASS}} \label{NPT_NH_BMASS} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +Double +\end{block} + +\begin{block}{Default} +No default value +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +atomic unit +\end{block} + +\begin{block}{Example} +\texttt{NPT\_NH\_BMASS}: 5000 +\end{block} +\end{columns} + +\begin{block}{Description} +Gives the inertia mass for the barostat variable in NPT\_NH. +\end{block} + +\begin{block}{Remark} +Applicable to NPT\_NH \hyperlink{MD_METHOD}{\texttt{MD\_METHOD}} only. +Program will exit if NPT\_NH is selected but NPT\_NH\_BMASS is not input +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{NPT\_NP\_QMASS}} \label{NPT_NP_QMASS} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +Double +\end{block} + +\begin{block}{Default} +No default value +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +atomic unit +\end{block} + +\begin{block}{Example} +\texttt{NPT\_NP\_QMASS}: 100 +\end{block} +\end{columns} + +\begin{block}{Description} +Gives the inertia mass for the thermostat variable in NPT\_NP. +\end{block} + +\begin{block}{Remark} +Applicable to NPT\_NP \hyperlink{MD_METHOD}{\texttt{MD\_METHOD}} only. +Program will exit if NPT\_NP is selected but NPT\_NP\_BMASS is not input +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{NPT\_NP\_BMASS}} \label{NPT_NP_BMASS} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +Double +\end{block} + +\begin{block}{Default} +No default value +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +atomic unit +\end{block} + +\begin{block}{Example} +\texttt{NPT\_NP\_BMASS}: 20 +\end{block} +\end{columns} + +\begin{block}{Description} +Gives the inertia mass for the barostat variable in NPT\_NP. +\end{block} + +\begin{block}{Remark} +Applicable to NPT\_NP \hyperlink{MD_METHOD}{\texttt{MD\_METHOD}} only. +Program will exit if NPT\_NP is selected but NPT\_NP\_BMASS is not input +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{NPT\_SCALE\_VECS}} \label{NPT_SCALE_VECS} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +Int +\end{block} + +\begin{block}{Default} +1 2 3 +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +No unit +\end{block} + +\begin{block}{Example} +\texttt{NPT\_SCALE\_VECS}: 2 +\end{block} +\end{columns} + +\begin{block}{Description} +Specify which lattice vectors can be rescaled in NPT\_NH and NPT\_NP. The cell will only expand or shrink in the specified directions. + +Rescaled vectors can be specified for orthogonal systems if NPT\_NP thermostat is used. +\end{block} + +\begin{block}{Remark} +Only three numbers 1, 2 and 3 can be accepted. For example, if ``2 3'' is the input, the cell will only expand or shrink in the directions of lattice vector 2 and lattice vector 3. + +If it is set in NPT\_NH, the expansion or shrinkage on designated lattice vector will try to keep the total pressure to oscillate near the target pressure. + +If it is set in NPT\_NP, the expansion or shrinkage on designated lattice vector will only try to keep the normal stress at their direction to oscillate near the target pressure. +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{NPT\_SCALE\_CONSTRAINTS}} \label{NPT_SCALE_CONSTRAINTS} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +Double +\end{block} + +\begin{block}{Default} +none +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +No unit +\end{block} + +\begin{block}{Example} +\texttt{NPT\_SCALE\_CONSTRAINTS}: 12 +\end{block} +\end{columns} + +\begin{block}{Description} +Set the scale constraint for lattice vectors in NPT\_NP. The length ratio between the designated lattice vector keeps constant in NPT\_NP thermostat. For example, if ``12'' is set, then the length ratio between 1st and 2nd lattice vectors will keep constant. +\end{block} + +\begin{block}{Remark} +Applicable to orthogonal system using NPT\_NP \hyperlink{MD_METHOD}{\texttt{MD\_METHOD}} only. + +There are 4 types of available constraints. ``12'' or ``21''; ``13'' or ``31''; ``23'' or ``32''; ``123'' or ``132'' or ``213'' or ``231'' or ``312'' or ``321''. +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{TARGET\_PRESSURE}} \label{TARGET_PRESSURE} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +Double +\end{block} + +\begin{block}{Default} +0.0 +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +GPa +\end{block} + +\begin{block}{Example} +\texttt{TARGET\_PRESSURE}: 40.9611 +\end{block} +\end{columns} + +\begin{block}{Description} +Gives the outer pressure in NPT\_NH and NPT\_NP. +\end{block} + +\begin{block}{Remark} +Applicable to NPT\_NH and NPT\_NP \hyperlink{MD_METHOD}{\texttt{MD\_METHOD}} only. +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{RESTART\_FLAG}} \label{RESTART_FLAG} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +Integer +\end{block} + +\begin{block}{Default} +0 +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +No unit +\end{block} + +\begin{block}{Example} +\texttt{RESTART\_FLAG}: 0 +\end{block} +\end{columns} + +\begin{block}{Description} +Flag for restarting quantum molecular dynamics and structural relaxation. Stores last three histories for quantum molecular dynamics simulations in .restart, .restart-$0$ and .restart-$1$ files, respectively. +\end{block} + +\begin{block}{Remark} +Restarts from the previous configuration which is stored in a .restart file. Currently, code provides restart feature for atomic relaxation and QMD only. +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{TWTIME}} \label{TWTIME} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +Double +\end{block} + +\begin{block}{Default} +1e9 +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +min +\end{block} + +\begin{block}{Example} +\texttt{TWTIME}: 1000 +\end{block} +\end{columns} + +\begin{block}{Description} +Gives the upper bound on the wall time for quantum molecular dynamics. +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% \ No newline at end of file diff --git a/tests/sparc-latex-socket-202401/Manual.tex b/tests/sparc-latex-socket-202401/Manual.tex new file mode 100644 index 00000000..1001f090 --- /dev/null +++ b/tests/sparc-latex-socket-202401/Manual.tex @@ -0,0 +1,106 @@ +\documentclass[xcolor=dvipsnames,t]{beamer} +% \usepackage[utf8]{inputenc} +\usepackage{verbatim} % for comment +\usetheme{Madrid} +\usecolortheme{seahorse} +\usepackage{beamerouterthemesplit} +\usepackage{array} +\usepackage{algorithm} +\usepackage{algpseudocode} +\usepackage[T1]{fontenc} + + +\setbeamerfont{institute}{size=\normalsize} + +\title[] {SPARC \\ {\normalsize Simulation Package for Ab-initio Real-space Calculations} \\ {\small User guide}} +%\author{} +%\author{Qimen Xu, Abhiraj Sharma, Phanish Suryanarayana, } + +\institute[] +{ +Material Physics \& Mechanics Group, Georgia Tech \\ +PI: Phanish Suryanarayana \\ +\hyperlink{Contributors}{\texttt{Contributors}} \\ +\hyperlink{Citation}{\texttt{Citation}}\\ +\hyperlink{Acknowledgments}{\texttt{Acknowledgements}}\\ +%Collaborators: J.E. Pask (LLNL), A.J. Medford (GT), E. Chow (GT) \\ +%Georgia Institute of Technology +} + +\date{} +\setbeamertemplate{frametitle continuation}{} +\setbeamertemplate{navigation symbols}{} +\setbeamercolor{block title}{bg=Apricot!50,fg=black} +%\addtobeamertemplate{block begin}{\vskip -\smallskipamount}{} +%\addtobeamertemplate{block end}{}{\vskip -\smallskipamount} +\addtobeamertemplate{block begin}{\vspace*{-0.6pt}}{} +\addtobeamertemplate{block end}{}{\vspace*{-0.6pt}} +\hypersetup{colorlinks, +citecolor=violet, +linkcolor=blue, +menucolor=white, +anchorcolor=yellow +filecolor=pink, +} + + +\setbeamertemplate{footline}{ + \hbox{% + \begin{beamercolorbox}[wd=\paperwidth,ht=1ex,dp=1.5ex,leftskip=2ex,rightskip=2ex]{page footer}% + \usebeamerfont{title in head/foot}% + \insertshorttitle \hfill + \insertsection \hfill + \insertframenumber{} / \inserttotalframenumber + \end{beamercolorbox}}% +} + +% \setbeamertemplate{headline} [split theme] +% {% +% \begin{beamercolorbox}{section in head/foot} +% \vskip2pt\insertnavigation{\paperwidth}\vskip2pt +% \end{beamercolorbox}% +% } + +% \defbeamertemplate*{footline}{split theme} +% {% +% \leavevmode% +% \hbox{\begin{beamercolorbox}[wd=.5\paperwidth,ht=2.5ex,dp=1.125ex,leftskip=.3cm plus1fill,rightskip=.3cm]{section in head/foot}% +% \usebeamerfont{author in head/foot}\insertshortauthor +% \end{beamercolorbox}% +% \begin{beamercolorbox}[wd=.5\paperwidth,ht=2.5ex,dp=1.125ex,leftskip=.3cm,rightskip=.3cm plus1fil]{title in head/foot}% +% \usebeamerfont{title in head/foot}\insertshorttitle +% \end{beamercolorbox}}% +% \vskip0pt% +% } + + + +\let\otp\titlepage +\renewcommand{\titlepage}{\otp\addtocounter{framenumber}{-1}} + + +%\includeonly{Introduction,Stress,MD,Optimization,Print} +%\includeonly{Introduction} + +\begin{document} + +%\frame{\titlepage} + +\begin{frame}[plain] + \titlepage +\end{frame} + +\include{Introduction} +\include{System} +\include{SCF} +\include{Electrostatics} +\include{Stress} +\include{MD} +\include{Optimization} +\include{BandStructure} +\include{Print} +\include{Paral} +\include{SQ} +\include{Socket} + +\end{document} diff --git a/tests/sparc-latex-socket-202401/Optimization.tex b/tests/sparc-latex-socket-202401/Optimization.tex new file mode 100644 index 00000000..b3bd4f8f --- /dev/null +++ b/tests/sparc-latex-socket-202401/Optimization.tex @@ -0,0 +1,573 @@ +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks,c]{} \label{Structural relaxation} + +\begin{center} +\Huge \textbf{Structural relaxation} +\end{center} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + + + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{RELAX\_FLAG}} \label{RELAX_FLAG} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +Integer +\end{block} + +\begin{block}{Default} +0 +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +No unit +\end{block} + +\begin{block}{Example} +\texttt{RELAX\_FLAG}: 1 +\end{block} +\end{columns} + +\begin{block}{Description} +Flag for performing structural relaxation. $0$ means no structural relaxation. $1$ represents relaxation of atom positions. $2$ represents optimization of volume with the fractional coordinates of the atoms fixed. $3$ represents full optimization of the cell i.e., both atoms and cell volume are relaxed +\end{block} + +\begin{block}{Remark} +This flag should not be specified if \hyperlink{MD_FLAG}{\texttt{MD\_FLAG}} is set to $1$. +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{RELAX\_METHOD}} \label{RELAX_METHOD} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +String +\end{block} + +\begin{block}{Default} +LBFGS +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +No unit +\end{block} + +\begin{block}{Example} +\texttt{RELAX\_METHOD}: NLCG +\end{block} +\end{columns} + +\begin{block}{Description} +Specifies the algorithm for structural relaxation. The choices are `LBFGS' (limited-memory BFGS), `NLCG' (Non-linear conjugate gradient), and `FIRE' (Fast inertial relaxation engine). +\end{block} + +\begin{block}{Remark} +LBFGS is typically the best choice. +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{RELAX\_NITER}} \label{RELAX_NITER} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +Integer +\end{block} + +\begin{block}{Default} +300 +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +No unit +\end{block} + +\begin{block}{Example} +\texttt{RELAX\_NITER}: 25 +\end{block} +\end{columns} + +\begin{block}{Description} +Specifies the maximum number of iterations for the structural relaxation (\hyperlink{RELAX_FLAG}{\texttt{RELAX\_FLAG}}). +\end{block} + +\begin{block}{Remark} +If \hyperlink{RESTART_FLAG}{\texttt{RESTART\_FLAG}} is set to $1$, then relaxation will restart from the last atomic configuration and run for maximum of \hyperlink{RELAX_NITER}{\texttt{RELAX\_NITER}} iterations. +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{TOL\_RELAX}} \label{TOL_RELAX} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +Double +\end{block} + +\begin{block}{Default} +5e-4 +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +Ha/Bohr +\end{block} + +\begin{block}{Example} +\texttt{TOL\_RELAX}: 1e-3 +\end{block} +\end{columns} + +\begin{block}{Description} +Specifies the tolerance for termination of the structural relaxation. The tolerance is defined on the maximum force component (in absolute sense) over all atoms. +\end{block} + +%\begin{block}{Remark} +%\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{TOL\_RELAX\_CELL}} \label{TOL_RELAX_CELL} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +Double +\end{block} + +\begin{block}{Default} +1e-2 +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +GPa +\end{block} + +\begin{block}{Example} +\texttt{TOL\_RELAX}: 1e-3 +\end{block} +\end{columns} + +\begin{block}{Description} +Specifies the tolerance for termination of the cell relaxation. The tolerance is defined on the maximum principle stress component. +\end{block} + +%\begin{block}{Remark} +%\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{RELAX\_MAXDILAT}} \label{RELAX_MAXDILAT} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +Double +\end{block} + +\begin{block}{Default} +1.06 +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +No unit +\end{block} + +\begin{block}{Example} +\texttt{RELAX\_MAXDILAT}: 1.4 +\end{block} +\end{columns} + +\begin{block}{Description} +The maximum scaling of the volume allowed with respect to the initial volume defined by \hyperlink{CELL}{\texttt{CELL}} and \hyperlink{LATVEC}{\texttt{LATVEC}}. This will determine the upper-bound and lower-bound in the bisection method (Brent's method) for the volume optimization. +\end{block} + +%\begin{block}{Remark} +%\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{NLCG\_SIGMA}} \label{NLCG_SIGMA} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +Double +\end{block} + +\begin{block}{Default} +0.5 +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +No unit +\end{block} + +\begin{block}{Example} +\texttt{NLCG\_SIGMA}: 1 +\end{block} +\end{columns} + +\begin{block}{Description} +Parameter in the secant method used to control the step length in NLCG (\hyperlink{RELAX_METHOD}{\texttt{RELAX\_METHOD}}). +\end{block} + +\begin{block}{Remark} +Default value works well in most cases. +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{L\_HISTORY}} \label{L_HISTORY} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +Integer +\end{block} + +\begin{block}{Default} +20 +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +No unit +\end{block} + +\begin{block}{Example} +\texttt{L\_HISTORY}: 15 +\end{block} +\end{columns} + +\begin{block}{Description} +Size of history in LBFGS (\hyperlink{RELAX_METHOD}{\texttt{RELAX\_METHOD}}). +\end{block} + +\begin{block}{Remark} +Default value works well in most cases. +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{L\_FINIT\_STP}} \label{L_FINIT_STP} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +Double +\end{block} + +\begin{block}{Default} +5e-3 +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +Bohr +\end{block} + +\begin{block}{Example} +\texttt{L\_FINIT\_STP}: 0.01 +\end{block} +\end{columns} + +\begin{block}{Description} +Step length for line optimizer in LBFGS (\hyperlink{RELAX_METHOD}{\texttt{RELAX\_METHOD}}). +\end{block} + +\begin{block}{Remark} +Default value works well in most cases. +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{L\_MAXMOV}} \label{L_MAXMOV} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +Double +\end{block} + +\begin{block}{Default} +0.2 +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +Bohr +\end{block} + +\begin{block}{Example} +\texttt{L\_MAXMOV}: 1.0 +\end{block} +\end{columns} + +\begin{block}{Description} +The maximum allowed step size in LBFGS (\hyperlink{RELAX_METHOD}{\texttt{RELAX\_METHOD}}). +\end{block} + +\begin{block}{Remark} +Default value works well in most cases. +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{L\_AUTOSCALE}} \label{L_AUTOSCALE} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +Integer +\end{block} + +\begin{block}{Default} +1 +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +No unit +\end{block} + +\begin{block}{Example} +\texttt{L\_AUTOSCALE}: 0 +\end{block} +\end{columns} + +\begin{block}{Description} +Flag for automatically determining the inverse curvature that is used to determine the direction for next iteration in LBFGS (\hyperlink{RELAX_METHOD}{\texttt{RELAX\_METHOD}}). +\end{block} + +\begin{block}{Remark} +Default works well in most cases. +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{L\_LINEOPT}} \label{L_LINEOPT} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +Integer +\end{block} + +\begin{block}{Default} +1 +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +No unit +\end{block} + +\begin{block}{Example} +\texttt{L\_LINEOPT}: 0 +\end{block} +\end{columns} + +\begin{block}{Description} +Flag for atomic force based line minimization in LBFGS (\hyperlink{RELAX_METHOD}{\texttt{RELAX\_METHOD}}). +\end{block} + +\begin{block}{Remark} +Required only if \hyperlink{L_AUTOSCALE}{\texttt{L\_AUTOSCALE}} is $0$. +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{L\_ICURV}} \label{L_ICURV} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +Double +\end{block} + +\begin{block}{Default} +1.0 +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +No unit +\end{block} + +\begin{block}{Example} +\texttt{L\_ICURV}: 0.1 +\end{block} +\end{columns} + +\begin{block}{Description} +Initial inverse curvature, used to construct the inverse Hessian matrix in LBFGS (\hyperlink{RELAX_METHOD}{\texttt{RELAX\_METHOD}}). +\end{block} + +\begin{block}{Remark} +Needed only if \hyperlink{L_AUTOSCALE}{\texttt{L\_AUTOSCALE}} is $0$. Default value works well in most cases. +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{FIRE\_DT}} \label{FIRE_DT} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +Double +\end{block} + +\begin{block}{Default} +1 +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +Femto second +\end{block} + +\begin{block}{Example} +\texttt{FIRE\_DT}: 0.1 +\end{block} +\end{columns} + +\begin{block}{Description} +Time step used in FIRE (\hyperlink{RELAX_METHOD}{\texttt{RELAX\_METHOD}}). +\end{block} + +\begin{block}{Remark} +Default value works well in most cases. +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{FIRE\_MASS}} \label{FIRE_MASS} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +Double +\end{block} + +\begin{block}{Default} +1.0 +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +Atomic mass unit +\end{block} + +\begin{block}{Example} +\texttt{FIRE\_MASS}: 2.5 +\end{block} +\end{columns} + +\begin{block}{Description} +Pseudomass used in FIRE (\hyperlink{RELAX_METHOD}{\texttt{RELAX\_METHOD}}). +\end{block} + +\begin{block}{Remark} +Default value works well in most cases. +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{FIRE\_MAXMOV}} \label{FIRE_MAXMOV} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +Double +\end{block} + +\begin{block}{Default} +0.2 +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +Bohr +\end{block} + +\begin{block}{Example} +\texttt{FIRE\_MAXMOV}: 1.0 +\end{block} +\end{columns} + +\begin{block}{Description} +Maximum movement for any atom in FIRE (\hyperlink{RELAX_METHOD}{\texttt{RELAX\_METHOD}}). +\end{block} + +\begin{block}{Remark} +Default value works well in most cases. +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + diff --git a/tests/sparc-latex-socket-202401/Paral.tex b/tests/sparc-latex-socket-202401/Paral.tex new file mode 100644 index 00000000..1e809767 --- /dev/null +++ b/tests/sparc-latex-socket-202401/Paral.tex @@ -0,0 +1,311 @@ +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks,c]{} \label{Paral options} + +\begin{center} +\Huge \textbf{Parallelization options} +\end{center} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{NP\_SPIN\_PARAL}} \label{NP_SPIN_PARAL} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +Integer +\end{block} + +\begin{block}{Default} +Automatically optimized +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +No unit +\end{block} + +\begin{block}{Example} +\texttt{NP\_SPIN\_PARAL}: 2 +\end{block} +\end{columns} + +\begin{block}{Description} +Number of spin groups. +\end{block} + +\begin{block}{Remark} +This option is for development purpose. It's better to let SPARC choose the parallization parameters in practice. +\end{block} +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{NP\_KPOINT\_PARAL}} \label{NP_KPOINT_PARAL} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +Integer +\end{block} + +\begin{block}{Default} +Automatically optimized +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +No unit +\end{block} + +\begin{block}{Example} +\texttt{NP\_KPOINT\_PARAL}: 5 +\end{block} +\end{columns} + +\begin{block}{Description} +Number of k-point groups. +\end{block} + +\begin{block}{Remark} +This option is for development purpose. It's better to let SPARC choose the parallization parameters in practice. +\end{block} +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{NP\_BAND\_PARAL}} \label{NP_BAND_PARAL} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +Integer +\end{block} + +\begin{block}{Default} +Automatically optimized +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +No unit +\end{block} + +\begin{block}{Example} +\texttt{NP\_BAND\_PARAL}: 5 +\end{block} +\end{columns} + +\begin{block}{Description} +Number of band groups. +\end{block} + +\begin{block}{Remark} +This option is for development purpose. It's better to let SPARC choose the parallization parameters in practice. +\end{block} +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{NP\_DOMAIN\_PARAL}} \label{NP_DOMAIN_PARAL} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +Integer +\end{block} + +\begin{block}{Default} +Automatically optimized +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +No unit +\end{block} + +\begin{block}{Example} +\texttt{NP\_DOMAIN\_PARAL}: 3 3 2 +\end{block} +\end{columns} + +\begin{block}{Description} +Dimensions of the 3D Cartesian topology embedded in each band group. +\end{block} + +\begin{block}{Remark} +This option is for development purpose. It's better to let SPARC choose the parallization parameters in practice. +\end{block} +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{NP\_DOMAIN\_PHI\_PARAL}} \label{NP_DOMAIN_PHI_PARAL} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +Integer +\end{block} + +\begin{block}{Default} +Automatically optimized +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +No unit +\end{block} + +\begin{block}{Example} +\texttt{NP\_DOMAIN\_PHI\_PARAL}: 1 1 2 +\end{block} +\end{columns} + +\begin{block}{Description} +Dimensions of the 3D Cartesian topology embedded in the global communicator. +\end{block} + +\begin{block}{Remark} +This option is for development purpose. It's better to let SPARC choose the parallization parameters in practice. +\end{block} +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{EIG\_SERIAL\_MAXNS}} \label{EIG_SERIAL_MAXNS} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +Integer +\end{block} + +\begin{block}{Default} +2000 +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +No unit +\end{block} + +\begin{block}{Example} +\texttt{EIG\_SERIAL\_MAXNS}: 1000 +\end{block} +\end{columns} + +\begin{block}{Description} +Maximum \hyperlink{NSTATES}{\texttt{NSTATES}} value up to which a serial algorithm will be used to solve the subspace eigenproblem. +\end{block} + +\begin{block}{Remark} +If one wants to use a parallel algorithm to solve the subspace eigenproblem for all cases, simply set \texttt{EIG\_SERIAL\_MAXNS} to $0$. Alternatively, set \texttt{EIG\_SERIAL\_MAXNS} to a very large value to always use serial algorithm. +\end{block} +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{EIG\_PARAL\_BLKSZ}} \label{EIG_PARAL_BLKSZ} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +Integer +\end{block} + +\begin{block}{Default} +128 +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +No unit +\end{block} + +\begin{block}{Example} +\texttt{EIG\_PARAL\_BLKSZ}: 64 +\end{block} +\end{columns} + +\begin{block}{Description} +Block size for the distribution of matrix in block-cyclic format in a parallel algorithm for solving the subspace eigenproblem. +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{EIG\_PARAL\_ORFAC}} \label{EIG_PARAL_ORFAC} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +Double +\end{block} +\begin{block}{Default} +0.0 +\end{block} +\column{0.4\linewidth} +\begin{block}{Unit} +No unit +\end{block} +\begin{block}{Example} +\texttt{EIG\_PARAL\_ORFAC}: 0.001 +\end{block} +\end{columns} +\begin{block}{Description} +Specifies which eigenvectors should be reorthogonalized when using the parallel eigensolver +\href{https://software.intel.com/content/www/us/en/develop/documentation/onemkl-developer-reference-c/top/scalapack-routines/scalapack-driver-routines/p-syevx.html}{\texttt{p?syevx}} +or +\href{https://software.intel.com/content/www/us/en/develop/documentation/onemkl-developer-reference-c/top/scalapack-routines/scalapack-driver-routines/p-sygvx.html}{\texttt{p?sygvx}} +for solving the subspace eigenproblem. +The parallel eigensolvers can be turned on using the \hyperlink{EIG_SERIAL_MAXNS}{\texttt{EIG\_SERIAL\_MAXNS}} flag. +No reorthogonalization will be done if \texttt{EIG\_PARAL\_ORFAC} equals zero. A default value of $0.001$ is used if \texttt{EIG\_PARAL\_ORFAC} is negative. +Note that reorthogonalization of eigenvectors is extremely time-consuming. +% See the corresponding documentation for more details. +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{EIG\_PARAL\_MAXNP}} \label{EIG_PARAL_MAXNP} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +Integer +\end{block} + +\begin{block}{Default} +Generated by a linear model. +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +No unit +\end{block} + +\begin{block}{Example} +\texttt{EIG\_PARAL\_MAXNP}: 36 +\end{block} +\end{columns} + +\begin{block}{Description} +Maximum number of processors used in parallel eigensolver. The number is machine dependent. Users could provide their own value for best performance. +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% diff --git a/tests/sparc-latex-socket-202401/Print.tex b/tests/sparc-latex-socket-202401/Print.tex new file mode 100644 index 00000000..21a99eeb --- /dev/null +++ b/tests/sparc-latex-socket-202401/Print.tex @@ -0,0 +1,483 @@ +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks,c]{} \label{Print options} + +\begin{center} +\Huge \textbf{Print options} +\end{center} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{PRINT\_ATOMS}} \label{PRINT_ATOMS} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +0 or 1 +\end{block} + +\begin{block}{Default} +0 +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +No unit +\end{block} + +\begin{block}{Example} +\texttt{PRINT\_ATOMS}: 1 +\end{block} +\end{columns} + +\begin{block}{Description} +Flag for writing the atomic positions. For ground-state calculations, atom positions are printed to a `.static' output file. For structural relaxation calculations, atom positions are printed to a `.geopt' file. For QMD calculations, atom positions are printed to a `.aimd' file. +\end{block} + + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{PRINT\_FORCES}} \label{PRINT_FORCES} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +0 or 1 +\end{block} + +\begin{block}{Default} +0 +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +No unit +\end{block} + +\begin{block}{Example} +\texttt{PRINT\_FORCES}: 1 +\end{block} +\end{columns} + +\begin{block}{Description} +Flag for writing the atomic forces. For ground-state calculations, forces are printed to a `.static' output file. For structural relaxation calculations, forces are printed to a `.geopt' file. For QMD calculations, forces are printed to a `.aimd' file. +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{PRINT\_MDOUT}} \label{PRINT_MDOUT} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +0 or 1 +\end{block} + +\begin{block}{Default} +1 +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +No unit +\end{block} + +\begin{block}{Example} +\texttt{PRINT\_MDOUT}: 0 +\end{block} +\end{columns} + +\begin{block}{Description} +Flag for printing the the QMD output into the .aimd file. +\end{block} + +%\begin{block}{Remark} +%\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + + + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{PRINT\_RELAXOUT}} \label{PRINT_RELAXOUT} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +0 or 1 +\end{block} + +\begin{block}{Default} +1 +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +No unit +\end{block} + +\begin{block}{Example} +\texttt{PRINT\_RELAXOUT}: 0 +\end{block} +\end{columns} + +\begin{block}{Description} +Flag for printing the structural relaxation data in a .geopt file. +\end{block} + +\begin{block}{Remark} +Required only if \hyperlink{RELAX_FLAG}{\texttt{RELAX\_FLAG}} is greater than $0$. +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{PRINT\_RESTART}} \label{PRINT_RESTART} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +0 or 1 +\end{block} + +\begin{block}{Default} +1 +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +No unit +\end{block} + +\begin{block}{Example} +\texttt{PRINT\_RESTART}: 0 +\end{block} +\end{columns} + +\begin{block}{Description} +Flag for writing the .restart file, used to restart QMD and structural relaxation simulations. +\end{block} + +\begin{block}{Remark} +Relevant only if either \hyperlink{MD_FLAG}{\texttt{MD\_FLAG}} is $1$ or \hyperlink{RELAX_FLAG}{\texttt{RELAX\_FLAG}} is $1$. +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{PRINT\_RESTART\_FQ}} \label{PRINT_RESTART_FQ} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +Integer +\end{block} + +\begin{block}{Default} +1 +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +No unit +\end{block} + +\begin{block}{Example} +\texttt{PRINT\_RESTART\_FQ}: 10 +\end{block} +\end{columns} + +\begin{block}{Description} +Frequency at which .restart file is written in QMD and structural optimization simulations. +\end{block} + +\begin{block}{Remark} +Relevant only if either \hyperlink{MD_FLAG}{\texttt{MD\_FLAG}} is $1$ or \hyperlink{RELAX_FLAG}{\texttt{RELAX\_FLAG}} is $1$. +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{PRINT\_VELS}} \label{PRINT_VELS} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +0 or 1 +\end{block} + +\begin{block}{Default} +1 +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +No unit +\end{block} + +\begin{block}{Example} +\texttt{PRINT\_VELS}: 0 +\end{block} +\end{columns} + +\begin{block}{Description} +Flag for printing the ion velocities in an QMD simulation into the .aimd file. +\end{block} + +\begin{block}{Remark} +Relevant only if \hyperlink{MD_FLAG}{\texttt{MD\_FLAG}} is set to $1$. +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{OUTPUT\_FILE}} \label{OUTPUT_FILE} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +String +\end{block} + +\begin{block}{Default} +Same as the input file name +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +No unit +\end{block} + +\begin{block}{Example} +\texttt{OUTPUT\_FILE}: myfname +\end{block} +\end{columns} + +\begin{block}{Description} +The name of the output files. The output files are attached with a suffix (`.out',`.static',`.geopt' and `.aimd'). +\end{block} + +\begin{block}{Remark} +If an output file with the same name already exist, the results will be written to a file with a number attached, e.g., `myfname.out\_1'. The maximum number of output files with the same name allowed is 100. After that the output files will be overwritten in succession. +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{PRINT\_EIGEN}} \label{PRINT_EIGEN} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +int +\end{block} + +\begin{block}{Default} +0 +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +No unit +\end{block} + +\begin{block}{Example} +\texttt{PRINT\_EIGEN}: 1 +\end{block} +\end{columns} + +\begin{block}{Description} +Flag for writing eigenvalues and occupations into .eigen file. +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{PRINT\_DENSITY}} \label{PRINT_DENSITY} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +int +\end{block} + +\begin{block}{Default} +0 +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +No unit +\end{block} + +\begin{block}{Example} +\texttt{PRINT\_DENSITY}: 1 +\end{block} +\end{columns} + +\begin{block}{Description} +Flag for writing electron density into cube format. For spin-unpolarized calculation, electron density is printed into .dens file. For collinear spin calculation, total, spin-up and spin-down electron density are printed into .dens, .densUp and .densDwn file, respectively. +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{PRINT\_ORBITAL}} \label{PRINT_ORBITAL} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +int +\end{block} + +\begin{block}{Default} +0 +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +No unit +\end{block} + +\begin{block}{Example} +\texttt{PRINT\_ORBITAL}: 1 +\end{block} +\end{columns} + +\begin{block}{Description} +Flag for writing Kohn-Sham orbitals into a binary file. +\end{block} + +\begin{block}{Remark} +It consists of headers with system information and the orbitals. +First define a few variables and their types. +\begin{table}[] +\begin{tabular}{|m{1.8cm}|m{2cm}|m{6.3cm}|} +\hline +name & type, length & description \\ \hline +Nx Ny Nz & int, 1 & Number of FD nodes in x,y,z directions \\ \hline +Nd & int, 1 & Total number of FD nodes \\ \hline +dx, dy,dz & double, 1 & mesh size in x,y,z directions \\ \hline +dV & double, 1 & unit Volume \\ \hline +Nspinor & int, 2 & Number of spinor in orbitals \\ \hline +isReal & int, 1 & Flag for orbitals being real or complex \\ \hline +nspin & int, 1 & Number of spin channel printed \\ \hline +nkpt & int, 1 & Number of k-point printed \\ \hline +\end{tabular} +\end{table} +\end{block} + +\begin{block}{Remark -- cont.} +\begin{table}[] +\begin{tabular}{|m{1.7cm}|m{3.2cm}|m{5cm}|} +\hline +nband & int, 1 & Number of bands printed \\ \hline +name & type, length & description \\ \hline +spin\_index & int, 1 & spin index of specific orbital \\ \hline +kpt\_index & int, 1 & k-point index of specific orbital \\ \hline +kpt\_vec & double, 3 & k-point in reduced coordinates \\ \hline +band\_index & int, 1 & band index of specific orbital \\ \hline +psi\_real & double, Nd & real Kohn-Sham orbitals \\ \hline +psi\_complex & double complex, Nd & complex Kohn-Sham orbitals \\ \hline +\end{tabular} +\end{table} +The header is organized as: Nx, Ny, Nz, Nd, dx, dy, dz, dV, Nspinor, isReal, nspin, nkpt, nband, followed by the data for Kohn-sham orbital. Below is the pseudo-code to read orbitals after reading variables in headers. +\end{block} + +\begin{block}{Remark -- cont.} +\begin{algorithm}[H] +\begin{algorithmic} +\For{ispin = 1:nspin} +\For{ikpt = 1:nkpt} +\For{iband = 1:nband} + \State spin\_index, kpt\_index, kpt\_vec, band\_index + \If{isReal == 1} + \State psi\_real + \Else + \State psi\_complex + \EndIf +\EndFor +\EndFor +\EndFor +\end{algorithmic} +\end{algorithm} +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{PRINT\_ENERGY\_DENSITY}} \label{PRINT_ENERGY_DENSITY} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +int +\end{block} + +\begin{block}{Default} +0 +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +No unit +\end{block} + +\begin{block}{Example} +\texttt{PRINT\_ENERGY\_DENSITY}: 1 +\end{block} +\end{columns} + +\begin{block}{Description} +Flag for writing a few energy densities into cube format. Currently, only kinetic energy density, exchange correlation energy density (without exact exchange contribution) and exact exchange energy density (if any) are implemented. +\end{block} + +\begin{block}{Remark} +For spin-unpolarized calculation, kinetic energy density is written into .kedens, exchange correlation energy density is written into .xcedens, and exact exchange energy density is written into .exxedens. For collinear spin calculation, total, spin-up, spin-down kinetic energy density are written into .kedens, kedensUp, kedensDwn files, total, spin-up, spin-down exact exchange energy density are writted into .exxedens, .exxedensUp, .exxedensDwn files, respectively. +\end{block} +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + diff --git a/tests/sparc-latex-socket-202401/SCF.tex b/tests/sparc-latex-socket-202401/SCF.tex new file mode 100644 index 00000000..6818c4ca --- /dev/null +++ b/tests/sparc-latex-socket-202401/SCF.tex @@ -0,0 +1,1374 @@ + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks,c]{} \label{SCF} + +\begin{center} +\Huge \textbf{SCF} +\end{center} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{CHEB\_DEGREE}} \label{CHEB_DEGREE} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +Integer +\end{block} + +\begin{block}{Default} +Automatically set. +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +No unit +\end{block} + +\begin{block}{Example} +\texttt{CHEB\_DEGEE}: 25 +\end{block} +\end{columns} + +\begin{block}{Description} +Degree of polynomial used for Chebyshev filtering. +\end{block} + +\begin{block}{Remark} +For larger mesh-sizes, smaller values of \texttt{CHEB\_DEGREE} are generally more efficient, and vice-versa. +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{CHEFSI\_BOUND\_FLAG}} \label{CHEFSI_BOUND_FLAG} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +Integer +\end{block} + +\begin{block}{Default} +0 +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +No unit +\end{block} + +\begin{block}{Example} +\texttt{CHEFSI\_BOUND\_FLAG}: 1 +\end{block} +\end{columns} + +\begin{block}{Description} +Flag to recalculate the bounds for Chebyshev filtering. If set to $0$, then only for the very first SCF will the upper bound be evaluated based on the maximum eigenvalue using Lanczos algorithm, and the upper bound will be the same for the rest steps. If set to $1$, the upper bound will be reevaluated for every SCF. +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{RHO\_TRIGGER}} \label{RHO_TRIGGER} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +Integer +\end{block} + +\begin{block}{Default} +4, 6, or 10 +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +No unit +\end{block} + +\begin{block}{Example} +\texttt{RHO\_TRIGGER}: 5 +\end{block} +\end{columns} + +\begin{block}{Description} +The number of times Chebyshev filtering is repeated before updating the electron density in the very first SCF iteration. +\end{block} + +\begin{block}{Remark} +Values smaller than the default value of 4 can result in a significant increase in the number of SCF +iterations. Larger values can sometimes reduce the number of SCF iterations. For non-collinear spin calculation, default is 6 otherwise 4. For band structure calculations, default is 10. +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{NUM\_CHEFSI}} \label{NUM_CHEFSI} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +Integer +\end{block} + +\begin{block}{Default} +1 +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +No unit +\end{block} + +\begin{block}{Example} +\texttt{NUM\_CHEFSI}: 2 +\end{block} +\end{columns} + +\begin{block}{Description} +The number of times ChefSI algorithm is repeated in SCF iteration except the first one, which is controlled by \texttt{RHO\_TRIGGER}. +\end{block} + +\begin{block}{Remark} +For non-collinear spin calculation, it might helped SCF convergence in some cases. +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{{MAXIT\_SCF}}} \label{MAXIT_SCF} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +Integer +\end{block} + +\begin{block}{Default} +100 +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +No unit +\end{block} + +\begin{block}{Example} +\texttt{MAXIT\_SCF}: 50 +\end{block} +\end{columns} + +\begin{block}{Description} +Maximum number of SCF iterations. +\end{block} + +\begin{block}{Remark} +Larger values than the default of 100 may be required for highly inhomogeneous systems, particularly when small values of \hyperlink{SMEARING}{\texttt{SMEARING}}/\hyperlink{ELEC_TEMP}{\texttt{ELEC\_TEMP}} are chosen. +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{{MINIT\_SCF}}} \label{MINIT_SCF} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +Integer +\end{block} + +\begin{block}{Default} +3 +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +No unit +\end{block} + +\begin{block}{Example} +\texttt{MAXIT\_SCF}: 5 +\end{block} +\end{columns} + +\begin{block}{Description} +Minimum number of SCF iterations. +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{TOL\_SCF}} \label{TOL_SCF} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +Double +\end{block} + +\begin{block}{Default} +see description +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +No unit +\end{block} + +\begin{block}{Example} +\texttt{TOL\_SCF}: 1e-5 +\end{block} +\end{columns} + +\begin{block}{Description} +In case of single point calculation, \texttt{TOL\_SCF} is set for $10^{-5}$ Ha/atom energy accuracy. +In case of MD, \texttt{TOL\_SCF} is set for $10^{-3}$ Ha/Bohr force accuracy. +In case of relaxation, \texttt{TOL\_SCF} is set for \hyperlink{TOL_RELAX}{\texttt{TOL\_RELAX}}/5 Ha/Bohr force accuracy. \\ +The tolerance on the normalized residual of the effective potential or the electron density for convergence of the SCF iteration. +\end{block} + +\begin{block}{Remark} +Only one of \hyperlink{TOL_SCF}{\texttt{TOL\_SCF}}, \hyperlink{SCF_ENERGY_ACC}{\texttt{SCF\_ENERGY\_ACC}}, or \hyperlink{SCF_FORCE_ACC}{\texttt{SCF\_FORCE\_ACC}} can be specified. +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{SCF\_FORCE\_ACC}} \label{SCF_FORCE_ACC} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +Double +\end{block} + +\begin{block}{Default} +None +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +Ha/Bohr +\end{block} + +\begin{block}{Example} +\texttt{SCF\_FORCE\_ACC}: 1e-4 +\end{block} +\end{columns} + +\begin{block}{Description} +The tolerance on the atomic forces for convergence of the SCF iteration. +\end{block} + +\begin{block}{Remark} +Only one of \hyperlink{SCF_FORCE_ACC}{\texttt{SCF\_FORCE\_ACC}}, \hyperlink{TOL_SCF}{\texttt{TOL\_SCF}} or \hyperlink{SCF_ENERGY_ACC}{\texttt{SCF\_ENERGY\_ACC}} can be specified. +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{SCF\_ENERGY\_ACC}} \label{SCF_ENERGY_ACC} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +Double +\end{block} + +\begin{block}{Default} +None +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +Ha/atom +\end{block} + +\begin{block}{Example} +\texttt{SCF\_ENERGY\_ACC}: 1e-5 +\end{block} +\end{columns} + +\begin{block}{Description} +The tolerance on the free energy for the convergence of the SCF iteration. +\end{block} + +\begin{block}{Remark} +Only one of \hyperlink{SCF_ENERGY_ACC}{\texttt{SCF\_ENERGY\_ACC}}, \hyperlink{SCF_FORCE_ACC}{\texttt{SCF\_FORCE\_ACC}}, or \hyperlink{TOL_SCF}{\texttt{TOL\_SCF}} can be specified. +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{TOL\_LANCZOS}} \label{TOL_LANCZOS} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +Double +\end{block} + +\begin{block}{Default} +1e-2 +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +No unit +\end{block} + +\begin{block}{Example} +\texttt{TOL\_LANCZOS}: 1e-3 +\end{block} +\end{columns} + +\begin{block}{Description} +The tolerance within the Lanczos algorithm for calculating the extremal eigenvalues of the Hamiltonian, required as part of the CheFSI method. +\end{block} + +\begin{block}{Remark} +Typically, the Lanczos tolerance does not need to be very strict. +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{MIXING\_VARIABLE}} \label{MIXING_VARIABLE} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +String +\end{block} + +\begin{block}{Default} +\texttt{density} +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +No unit +\end{block} + +\begin{block}{Example} +\texttt{MIXING\_VARIABLE}: \texttt{potential} +\end{block} +\end{columns} + +\begin{block}{Description} +This specifies whether potential or density mixing is performed in the SCF iteration. Available options are: \texttt{potential} and \texttt{density}. +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{MIXING\_HISTORY}} \label{MIXING_HISTORY} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +Integer +\end{block} + +\begin{block}{Default} +7 +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +No unit +\end{block} + +\begin{block}{Example} +\texttt{MIXING\_HISTORY}: 40 +\end{block} +\end{columns} + +\begin{block}{Description} +The mixing history used in Pulay mixing. +\end{block} + +\begin{block}{Remark} +Too small values of \hyperlink{MIXING_HISTORY}{\texttt{MIXING\_HISTORY}} can result in poor SCF convergence. +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{MIXING\_PARAMETER}} \label{MIXING_PARAMETER} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +Double +\end{block} + +\begin{block}{Default} +0.3 +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +No unit +\end{block} + +\begin{block}{Example} +\texttt{MIXING\_PARAMETER}: 0.1 +\end{block} +\end{columns} + +\begin{block}{Description} +The value of the relaxation parameter used in Pulay/simple mixing. +\end{block} + +\begin{block}{Remark} +Values larger than the default value of 0.3 can be used for insulating systems, whereas smaller values are generally required for metallic systems, particularly at small values of \hyperlink{SMEARING}{\texttt{SMEARING}} or \hyperlink{ELEC_TEMP}{\texttt{ELEC\_TEMP}}. +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{MIXING\_PARAMETER\_SIMPLE}} \label{MIXING_PARAMETER_SIMPLE} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +Double +\end{block} + +\begin{block}{Default} +Automatically set to the same as \hyperlink{MIXING_PARAMETER}{\texttt{MIXING\_PARAMETER}} +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +No unit +\end{block} + +\begin{block}{Example} +\texttt{MIXING\_PARAMETER\_SIMPLE}: 0.1 +\end{block} +\end{columns} + +\begin{block}{Description} +The value of the relaxation parameter used in the simple mixing step in the periodic Pulay scheme. +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{MIXING\_PARAMETER\_MAG}} \label{MIXING_PARAMETER_MAG} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +Double +\end{block} + +\begin{block}{Default} +Automatically set to the same as \hyperlink{MIXING_PARAMETER}{\texttt{MIXING\_PARAMETER}}. +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +No unit +\end{block} + +\begin{block}{Example} +\texttt{MIXING\_PARAMETER\_MAG}: 4.0 +\end{block} +\end{columns} + +\begin{block}{Description} +The mixing parameter for the magnetization density in Pulay mixing for spin-polarized calculations. +\end{block} + +\begin{block}{Remark} + For spin-polarized calculations, when SCF has difficulty to converge, increasing the mixing parameter to magnetization density might help. For example, setting it to 4.0, while turning off the preconditioner applied to the magnetization density (by setting \hyperlink{MIXING_PRECOND_MAG}{\texttt{MIXING\_PRECOND\_MAG}} to `\texttt{none}') is a good choice. +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{MIXING\_PARAMETER\_SIMPLE\_MAG}} \label{MIXING_PARAMETER_SIMPLE_MAG} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +Double +\end{block} + +\begin{block}{Default} +Automatically set to the same as \hyperlink{MIXING_PARAMETER_MAG}{\texttt{MIXING\_PARAMETER\_MAG}} +\end{block} + +\column{0.5\linewidth} +\begin{block}{Unit} +No unit +\end{block} + +\begin{block}{Example} +\texttt{MIXING\_PARAMETER\_SIMPLE\_MAG}: 4.0 +\end{block} +\end{columns} + +\begin{block}{Description} +The value of the relaxation parameter for the magnetization density used in the simple mixing step in the periodic Pulay scheme for spin-polarized calculations. +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{PULAY\_FREQUENCY}} \label{PULAY_FREQUENCY} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +Integer +\end{block} + +\begin{block}{Default} +1 +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +No unit +\end{block} + +\begin{block}{Example} +\texttt{PULAY\_FREQUENCY}: 4 +\end{block} +\end{columns} + +\begin{block}{Description} +The frequency of Pulay mixing in Periodic Pulay. +\end{block} + +\begin{block}{Remark} +The default value of 1 corresponds to Pulay mixing. +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{PULAY\_RESTART}} \label{PULAY_RESTART} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +Integer +\end{block} + +\begin{block}{Default} +0 +\end{block} + +\column{0.5\linewidth} +\begin{block}{Unit} +No unit +\end{block} + +\begin{block}{Example} +\texttt{PULAY\_RESTART}: 1 +\end{block} +\end{columns} + +\begin{block}{Description} +The flag for restarting the `Periodic Pulay' mixing. If set to 0, the restarted Pulay method is turned off. +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{MIXING\_PRECOND}} \label{MIXING_PRECOND} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +String +\end{block} + +\begin{block}{Default} +\texttt{kerker} +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +No unit +\end{block} + +\begin{block}{Example} +\texttt{MIXING\_PRECOND}: \texttt{none} +\end{block} +\end{columns} + +\begin{block}{Description} +This specifies the preconditioner used in the SCF iteration. Available options are: \texttt{none}, \texttt{kerker}. +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{MIXING\_PRECOND\_MAG}} \label{MIXING_PRECOND_MAG} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +String +\end{block} + +\begin{block}{Default} +\texttt{none} +\end{block} + +\column{0.5\linewidth} +\begin{block}{Unit} +No unit +\end{block} + +\begin{block}{Example} +\texttt{MIXING\_PRECOND\_MAG}: \texttt{kerker} +\end{block} +\end{columns} + +\begin{block}{Description} +This specifies the preconditioner used for the magnetization density in the SCF iteration for spin-polarized calculations. Available options are: \texttt{none}, \texttt{kerker}. +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{TOL\_PRECOND}} \label{TOL_PRECOND} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +Double +\end{block} + +\begin{block}{Default} +$h^2\times0.001$ +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +No unit +\end{block} + +\begin{block}{Example} +\texttt{TOL\_PRECOND}: 1e-4 +\end{block} +\end{columns} + +\begin{block}{Description} +The tolerance on the relative residual for the linear systems arising during the real-space preconditioning of the SCF. +\end{block} + +\begin{block}{Remark} +The linear systems do not need to be solved very accurately. $h$ is the mesh spacing. +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{PRECOND\_KERKER\_KTF}} \label{PRECOND_KERKER_KTF} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +Double +\end{block} + +\begin{block}{Default} +1.0 +\end{block} + +\column{0.5\linewidth} +\begin{block}{Unit} +$\textrm{Bohr}^{-1}$ +\end{block} + +\begin{block}{Example} +\texttt{PRECOND\_KERKER\_KTF}: 0.8 +\end{block} +\end{columns} + +\begin{block}{Description} +The Thomas-Fermi screening length appearing in the \texttt{kerker} preconditioner (\hyperlink{MIXING_PRECOND}{\texttt{MIXING\_PRECOND}}). +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{PRECOND\_KERKER\_THRESH}} \label{PRECOND_KERKER_THRESH} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +Double +\end{block} + +\begin{block}{Default} +0.1 +\end{block} + +\column{0.5\linewidth} +\begin{block}{Unit} +No unit +\end{block} + +\begin{block}{Example} +\texttt{PRECOND\_KERKER\_THRESH}: 0.0 +\end{block} +\end{columns} + +\begin{block}{Description} +The threshold for the \texttt{kerker} preconditioner (\hyperlink{MIXING_PRECOND}{\texttt{MIXING\_PRECOND}}). +\end{block} + +\begin{block}{Remark} +This threshold will be scaled by the \hyperlink{MIXING_PARAMETER}{\texttt{MIXING\_PARAMETER}}. If the threshold is set to 0, the original \texttt{kerker} preconditioner is recovered. +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{PRECOND\_KERKER\_KTF\_MAG}} \label{PRECOND_KERKER_KTF_MAG} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +Double +\end{block} + +\begin{block}{Default} +1.0 +\end{block} + +\column{0.5\linewidth} +\begin{block}{Unit} +$\textrm{Bohr}^{-1}$ +\end{block} + +\begin{block}{Example} +\texttt{PRECOND\_KERKER\_KTF\_MAG}: 0.8 +\end{block} +\end{columns} + +\begin{block}{Description} +The Thomas-Fermi screening length appearing in the \texttt{kerker} preconditioner for the magnetization density (\hyperlink{MIXING_PRECOND_MAG}{\texttt{MIXING\_PRECOND\_MAG}}). +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{PRECOND\_KERKER\_THRESH\_MAG}} \label{PRECOND_KERKER_THRESH_MAG} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +Double +\end{block} + +\begin{block}{Default} +0.1 +\end{block} + +\column{0.5\linewidth} +\begin{block}{Unit} +No unit +\end{block} + +\begin{block}{Example} +\texttt{PRECOND\_KERKER\_THRESH\_MAG}: 0.0 +\end{block} +\end{columns} + +\begin{block}{Description} +The threshold for the \texttt{kerker} preconditioner the magnetization density (\hyperlink{MIXING_PRECOND_MAG}{\texttt{MIXING\_PRECOND\_MAG}}). +\end{block} + +\begin{block}{Remark} +This threshold will be scaled by the \hyperlink{MIXING_PARAMETER_MAG}{\texttt{MIXING\_PARAMETER\_MAG}}. If the threshold is set to 0, the original \texttt{kerker} preconditioner is recovered. +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + + + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +%\begin{frame}[allowframebreaks]{\texttt{PRECOND\_RESTA\_Q0}} \label{PRECOND_RESTA_Q0} +%\vspace*{-12pt} +%\begin{columns} +%\column{0.4\linewidth} +%\begin{block}{Type} +%Double +%\end{block} +% +%\begin{block}{Default} +%1.36 +%\end{block} +% +%\column{0.5\linewidth} +%\begin{block}{Unit} +%$\textrm{Bohr}^{-1}$ +%\end{block} +% +%\begin{block}{Example} +%\texttt{PRECOND\_RESTA\_Q0}: 1.10 +%\end{block} +%\end{columns} +% +%\begin{block}{Description} +%The Fermi-momentum-related quantity appearing in \texttt{resta} preconditioner (\hyperlink{MIXING_PRECOND}{\texttt{MIXING\_PRECOND}}). +%\end{block} +% +%\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +%\begin{frame}[allowframebreaks]{\texttt{PRECOND\_RESTA\_RS}} \label{PRECOND_RESTA_RS} +%\vspace*{-12pt} +%\begin{columns} +%\column{0.4\linewidth} +%\begin{block}{Type} +%Double +%\end{block} +% +%\begin{block}{Default} +%2.76 +%\end{block} +% +%\column{0.5\linewidth} +%\begin{block}{Unit} +%Bohr +%\end{block} +% +%\begin{block}{Example} +%\texttt{PRECOND\_RESTA\_RS}: 4.28 +%\end{block} +%\end{columns} +% +%\begin{block}{Description} +%The screening length appearing in the \texttt{resta} preconditioner (\hyperlink{MIXING_PRECOND}{\texttt{MIXING\_PRECOND}}). +%\end{block} +% +%\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +%\begin{frame}[allowframebreaks]{\texttt{PRECOND\_FITPOW}} \label{PRECOND_FITPOW} +%\vspace*{-12pt} +%\begin{columns} +%\column{0.4\linewidth} +%\begin{block}{Type} +%Integer +%\end{block} +% +%\begin{block}{Default} +%2 +%\end{block} +% +%\column{0.4\linewidth} +%\begin{block}{Unit} +%No unit +%\end{block} +% +%\begin{block}{Example} +%\texttt{PRECOND\_FITPOW}: 3 +%\end{block} +%\end{columns} +% +%\begin{block}{Description} +%Half of the highest degree of rational polynomials used for the real-space preconditioning of the SCF iteration. +%\end{block} +% +%\begin{block}{Remark} +%Currently this number cannot be larger than 5. Used only for the \texttt{resta} and \texttt{truncated\_kerker} preconditioners. +%\end{block} +% +%\end{frame} + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{FIX\_RAND}} \label{FIX_RAND} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +Integer +\end{block} + +\begin{block}{Default} +0 +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +No unit +\end{block} + +\begin{block}{Example} +\texttt{FIX\_RAND}: \texttt{1} +\end{block} +\end{columns} + +\begin{block}{Description} +Flag to fix the random seeds for setting initial guesses. Once set to $1$, the random seeds will be fixed for different runs and for different numbers of processors. This option will make sure the answers will be exactly the same (up to machine precision) when SPARC is executed with different numbers of processors. +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{TOL\_FOCK}} \label{TOL_FOCK} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +Double +\end{block} + +\begin{block}{Default} +$0.2*$\hyperlink{TOL_SCF}{\texttt{TOL\_SCF}} +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +No unit +\end{block} + +\begin{block}{Example} +\texttt{TOL\_FOCK}: 1e-6 +\end{block} +\end{columns} + +\begin{block}{Description} +The tolerance on the Hartree-Fock outer loop, measured by the exact exchange energy difference per atom in 2 consecutive outer loops. +\end{block} + +\begin{block}{Remark} +Only active when using hybrid functionals, like PBE0 and HSE. +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{MAXIT\_FOCK}} \label{MAXIT_FOCK} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +Integer +\end{block} + +\begin{block}{Default} +20 +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +No unit +\end{block} + +\begin{block}{Example} +\texttt{MAXIT\_FOCK}: 50 +\end{block} +\end{columns} + +\begin{block}{Description} +The maximum number of iterations for Hartree-Fock outer loop. +\end{block} + +\begin{block}{Remark} +Only active when using hybrid functionals, like PBE0 and HSE. +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{MINIT\_FOCK}} \label{MINIT_FOCK} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +Integer +\end{block} + +\begin{block}{Default} +2 +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +No unit +\end{block} + +\begin{block}{Example} +\texttt{MINIT\_FOCK}: 3 +\end{block} +\end{columns} + +\begin{block}{Description} +The minimum number of iterations for Hartree-Fock outer loop. +\end{block} + +\begin{block}{Remark} +Only active when using hybrid functionals, like PBE0 and HSE. +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{TOL\_SCF\_INIT}} \label{TOL_SCF_INIT} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +Double +\end{block} + +\begin{block}{Default} +$\max($\hyperlink{TOL_FOCK}{\texttt{TOL\_FOCK}}$\times 10,0.001)$ +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +No unit +\end{block} + +\begin{block}{Example} +\texttt{TOL\_SCF\_INIT}: 1e-6 +\end{block} +\end{columns} + +\begin{block}{Description} +The initial SCF tolerance for PBE iteration when using hybrid functionals. +\end{block} + +\begin{block}{Remark} +Only active when using hybrid functionals, like PBE0 and HSE. Change the \texttt{TOL\_SCF\_INIT} to change the initial guess for Hartree Fock outer loop. +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{ACE\_FLAG}} \label{ACE_FLAG} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +Integer +\end{block} + +\begin{block}{Default} +1 +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +No unit +\end{block} + +\begin{block}{Example} +\texttt{ACE\_FLAG}: 0 +\end{block} +\end{columns} + +\begin{block}{Description} +Use ACE operator to accelarte the hybrid calculation. +\end{block} + +\begin{block}{Remark} +Without ACE operator, the hybrid calculation will be way slower than with it on depending on the system size. +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{EXX\_METHOD}} \label{EXX_METHOD} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +String +\end{block} + +\begin{block}{Default} +\texttt{FOURIER\_SPACE} +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +No unit +\end{block} + +\begin{block}{Example} +\texttt{EXX\_METHOD}: \texttt{REAL\_SPACE} +\end{block} +\end{columns} + +\begin{block}{Description} +Methods to solve Poisson's equation in Exact Exchange part. Options include using FFT to solve it in Fourier space and using linear solver, like CG, to solve in Real space. +\end{block} + +\begin{block}{Remark} +Only active when using hybrid functionals for molecule simulation, like PBE0 and HSE. +\texttt{FOURIER\_SPACE} method is much faster than \texttt{REAL\_SPACE} method. +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{EXX\_MEM}} \label{EXX_MEM} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +Integer +\end{block} + +\begin{block}{Default} +20 +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +No unit +\end{block} + +\begin{block}{Example} +\texttt{EXX\_MEM}: 0 +\end{block} +\end{columns} + +\begin{block}{Description} +Number of Poisson's equations to be solved in each process at a time when creating exact exchange operator or ACE operator. Typically, when \texttt{EXX\_MEM} is larger than 20, the speed of code is barely affected. When it is 0, all Poisson's equations are solved together and it hits the fastest speed but largest memory requirement. +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{EXX\_FRAC}} \label{EXX_FRAC} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +Double +\end{block} + +\begin{block}{Default} +0.25 for PBE0 and HSE +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +No unit +\end{block} + +\begin{block}{Example} +\texttt{EXX\_FRAC}: 0.3 +\end{block} +\end{columns} + +\begin{block}{Description} +Fraction of exact exchange in hybrid functional, e.g. PBE0 and HSE, while the fraction of PBE is 1-\texttt{EXX\_FRAC} +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{EXX\_ACE\_VALENCE\_STATES}} \label{EXX_ACE_VALENCE_STATES} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +Integer +\end{block} + +\begin{block}{Default} +3 +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +No unit +\end{block} + +\begin{block}{Example} +\texttt{EXX\_ACE\_VALENCE\_STATES}: 1 +\end{block} +\end{columns} + +\begin{block}{Description} +Control of number of unoccupied states used to construct ACE operator. +\end{block} + +\begin{block}{Remark} +Only active when using hybrid functionals with ACE operator. +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{EXX\_DOWNSAMPLING}} \label{EXX_DOWNSAMPLING} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +Integer +\end{block} + +\begin{block}{Default} +1 1 1 +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +No unit +\end{block} + +\begin{block}{Example} +\texttt{EXX\_DOWNSAMPLING}: 1 2 3 +\end{block} +\end{columns} + +\begin{block}{Description} +Down-sampling of k-points grids. There should be 3 nonnegative integers. 0 means using 0 k-point in that direction, +requiring 0 is one of the k-point after time-reversal symmetry in that direction. +Positive value should be a factor of the number of grid points in that direction. +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{EXX\_DIVERGENCE}} \label{EXX_DIVERGENCE} +\vspace*{-12pt} +\begin{columns} +\column{0.35\linewidth} +\begin{block}{Type} +String +\end{block} + +\begin{block}{Default} +SPHERICAL +\end{block} + +\column{0.55\linewidth} +\begin{block}{Unit} +No unit +\end{block} + +\begin{block}{Example} +\texttt{EXX\_DIVERGENCE}: \texttt{AUXILIARY} +\end{block} +\end{columns} + +\begin{block}{Description} +Treatment of divergence in exact exchange. Options are \texttt{SPHERICAL} (spherical truncation), +\texttt{AUXILIARY} (auxiliary function method) and \texttt{ERFC} (erfc screening). +\end{block} + +\begin{block}{Remark} +For systems with cube-like geometry, both methods converge fast. For slab and wire, auxiliary function method is a better option. +ERFC screening is the default option for HSE in bulk and molecule simulation. +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% \ No newline at end of file diff --git a/tests/sparc-latex-socket-202401/Socket.tex b/tests/sparc-latex-socket-202401/Socket.tex new file mode 100644 index 00000000..a8635b53 --- /dev/null +++ b/tests/sparc-latex-socket-202401/Socket.tex @@ -0,0 +1,215 @@ + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks,c]{} \label{Socket} + +\begin{center} +\Huge \textbf{Socket communication in SPARC} +\end{center} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\textbf{Brief introduction}} \label{SOCKET_INTRO} + + The socket communication layer allows SPARC to be controlled by a socket server that is compatible with + \href{https://ipi-code.org/i-pi/introduction.html}{i-PI} protocol. The SPARC source code should be compiled with the + \texttt{USE\_SOCKET=1} option. + + To start a SPARC program with socket interface, use either option: + \begin{itemize} + \item Option 1: Specify socket address in command line +\begin{itemize} + \item To start an INET socket, use\\ + \texttt{\$ mpirun -n 8 ./lib/sparc -socket localhost:12345 -name filename} + + \item To start a UNIX socket, use\\ + \texttt{\$ mpirun -n 8 ./lib/sparc -socket /tmp/sparc.socket:unix -name filename} + \end{itemize} + + \item Option 2: Provide \texttt{.inpt} parameters + + Visit the following pages for parameter specifications. + Any parameter \texttt{SPARC\_*} in the \texttt{.inpt} file + will overwrite the settings from command line. + \end{itemize} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\textbf{Output files}} \label{SOCKET_OUTPUT} + + The following files will be generated in the socket mode and may slightly + differ from standard SPARC outputs: + \begin{itemize} + \item \texttt{.out}: All the SCF steps will be written to \texttt{.out} file, similar to a relaxation / MD calculation. + \item \texttt{.static}: It is concatenated from all single point + steps. In addition to normal \texttt{.static} output, the lattice + information are also recorded. + \end{itemize} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{SOCKET\_FLAG}} \label{SOCKET_FLAG} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +Integer +\end{block} + +\begin{block}{Default} +0 +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +No unit +\end{block} + +\begin{block}{Example} +\texttt{SOCKET\_FLAG}: 1 +\end{block} +\end{columns} + +\begin{block}{Description} + Flag for starting the socket communication layer. It is equivalent to the \texttt{-socket} switch of command line. + + Setting \texttt{SOCKET\_FLAG: 1} will disable \texttt{MD\_FLAG} and \texttt{RELAX\_FLAG}. + +\end{block} + + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{SOCKET\_HOST}} \label{SOCKET_HOST} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +String +\end{block} + +\begin{block}{Default} +localhost +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +No unit +\end{block} + +\begin{block}{Example} +\texttt{SOCKET\_HOST}: 127.0.0.1 +\end{block} +\end{columns} + +\begin{block}{Description} + Host name of the socket address that SPARC listens to. If it's an + INET socket, it is the address of the interface. For a UNIX socket, + it is the filename of the socket file + (e.g. \texttt{/tmp/sparc.socket}). +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{SOCKET\_PORT}} \label{SOCKET_PORT} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +Integer +\end{block} + +\begin{block}{Default} +None +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +No unit +\end{block} + +\begin{block}{Example} +\texttt{SOCKET\_PORT}: 12345 +\end{block} +\end{columns} + +\begin{block}{Description} + When SPARC connects to an INET socket server, it is the port number. The \texttt{SOCKET\_PORT} has no effect for a UNIX socket. +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{SOCKET\_INET}} \label{SOCKET_INET} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +Integer +\end{block} + +\begin{block}{Default} +None +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +No unit +\end{block} + +\begin{block}{Example} +\texttt{SOCKET\_INET}: 0 +\end{block} +\end{columns} + +\begin{block}{Description} + 1 for INET socket, 0 for UNIX socket. If no set in \texttt{.inpt} + file, its value is determined by the \texttt{-socket address:port} + command line switch. +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{SOCKET\_MAX\_NITER}} \label{SOCKET_MAX_NITER} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +Integer +\end{block} + +\begin{block}{Default} +10000 +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +No unit +\end{block} + +\begin{block}{Example} +\texttt{SOCKET\_MAX\_NITER}: 10000 +\end{block} +\end{columns} + +\begin{block}{Description} + Maximum number of ionic SCF steps in the socket mode. As a socket + client, SPARC will terminate after \texttt{SOCKET\_MAX\_NITER} steps + are called. +\end{block} + + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% \ No newline at end of file diff --git a/tests/sparc-latex-socket-202401/Stress.tex b/tests/sparc-latex-socket-202401/Stress.tex new file mode 100644 index 00000000..2995ca35 --- /dev/null +++ b/tests/sparc-latex-socket-202401/Stress.tex @@ -0,0 +1,84 @@ +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks,c]{} \label{Stress calculation} + +\begin{center} +\Huge \textbf{Stress calculation} +\end{center} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + + + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{CALC\_STRESS}} \label{CALC_STRESS} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +Integer +\end{block} + +\begin{block}{Default} +0 +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +No unit +\end{block} + +\begin{block}{Example} +\texttt{CALC\_STRESS}: 1 +\end{block} +\end{columns} + +\begin{block}{Description} +Flag for calculation of the Hellmann-Feynman stress tensor (in cartesian coordinates). +\end{block} + +%\begin{block}{Remark} +%\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{CALC\_PRES}} \label{CALC_PRES} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +Integer +\end{block} + +\begin{block}{Default} +0 +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +No unit +\end{block} + +\begin{block}{Example} +\texttt{CALC\_PRES}: 1 +\end{block} +\end{columns} + +\begin{block}{Description} +Flag for calculation of the pressure. +\end{block} + +\begin{block}{Remark} +Pressure is directly calculated, without calculation of the stress tensor. +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% diff --git a/tests/sparc-latex-socket-202401/System.tex b/tests/sparc-latex-socket-202401/System.tex new file mode 100644 index 00000000..a538bb80 --- /dev/null +++ b/tests/sparc-latex-socket-202401/System.tex @@ -0,0 +1,1037 @@ + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks,c]{} \label{System} + +\begin{center} +\Huge \textbf{System: .inpt file} +\end{center} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{CELL}} \label{CELL} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +Double +\end{block} + +\begin{block}{Default} +None +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +Bohr +\end{block} + +\begin{block}{Example} +\texttt{CELL}: 10.20 11.21 7.58 +\end{block} +\end{columns} +\begin{block}{Description} +A set of three whitespace delimited values specifying the cell lengths in the lattice vector (\hyperlink{LATVEC}{\texttt{LATVEC}}) directions, respectively. +\end{block} + +\begin{block}{Remark} + Note that \hyperlink{CELL}{\texttt{CELL}} ignores the lengths of the lattice vectors specified in the \texttt{.inpt} file and only treats them as unit vectors. \hyperlink{LATVEC_SCALE}{\texttt{LATVEC\_SCALE}} and \hyperlink{CELL}{\texttt{CELL}} cannot be specified simultaneously. +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{LATVEC\_SCALE}} \label{LATVEC_SCALE} +\vspace*{-15pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +Double +\end{block} + +\begin{block}{Default} +None +\end{block} + +\column{0.5\linewidth} +\begin{block}{Unit} +Bohr +\end{block} + +\begin{block}{Example} +\texttt{LATVEC\_SCALE}: 10.20 11.21 7.58 +\end{block} +\end{columns} + +\vspace*{-2pt} +\begin{block}{Description} +A set of three whitespace delimited values specifying the scaling factors in the lattice vectors (\hyperlink{LATVEC}{\texttt{LATVEC}}), respectively. +\end{block} +\vspace*{-4pt} +\begin{block}{Remark} + The difference between \hyperlink{LATVEC_SCALE}{\texttt{LATVEC\_SCALE}} and \hyperlink{CELL}{\texttt{CELL}} is that \hyperlink{CELL}{\texttt{CELL}} treats the lattice vectors as unit vectors, whereas \hyperlink{LATVEC_SCALE}{\texttt{LATVEC\_SCALE}} scales the lattice vectors directly as specified by the user. \hyperlink{LATVEC_SCALE}{\texttt{LATVEC\_SCALE}} and \hyperlink{CELL}{\texttt{CELL}} cannot be specified simultaneously. +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{LATVEC}} \label{LATVEC} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +Double array +\end{block} + +\begin{block}{Default} +1.0 0.0 0.0\\ +0.0 1.0 0.0\\ +0.0 0.0 1.0\\ +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +No unit +\end{block} + +\begin{block}{Example} +\texttt{LATVEC}: \\ +0.5 0.5 0.0\\ +0.0 0.5 0.5\\ +0.5 0.0 0.5\\ +\end{block} +\end{columns} + +\begin{block}{Description} +A set of three vectors in row major order specifying the lattice vectors of the simulation domain (\hyperlink{CELL}{\texttt{CELL}}). +\end{block} + +%\begin{block}{Remark} +%Lattice vectors need not be unit vectors. +%\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{FD\_GRID}} \label{FD_GRID} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +Integer +\end{block} + +\begin{block}{Default} +None +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +No unit +\end{block} + +\begin{block}{Example} +\texttt{FD\_GRID}: 26 26 30 +\end{block} +\end{columns} + +\begin{block}{Description} +A set of three whitespace delimited values specifying the number of finite-difference intervals in the lattice vector (\hyperlink{LATVEC}{\texttt{LATVEC}}) directions, respectively. +\end{block} + +\begin{block}{Remark} +The convergence of results with respect to spatial discretization needs to be verified. \hyperlink{ECUT}{\texttt{ECUT}}, \hyperlink{MESH_SPACING}{\texttt{MESH\_SPACING}}, \hyperlink{FD_GRID}{\texttt{FD\_GRID}} cannot be specified simultaneously. +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{MESH\_SPACING}} \label{MESH_SPACING} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +Double +\end{block} + +\begin{block}{Default} +None +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +Bohr +\end{block} + +\begin{block}{Example} +\texttt{MESH\_SPACING}: 0.4 +\end{block} +\end{columns} + +\begin{block}{Description} +Mesh spacing of the finite-difference grid. +\end{block} + +\begin{block}{Remark} +The exact mesh-size will be determined by the size of the domain. \hyperlink{MESH_SPACING}{\texttt{MESH\_SPACING}}, \hyperlink{FD_GRID}{\texttt{FD\_GRID}}, \hyperlink{ECUT}{\texttt{ECUT}} cannot be specified simultaneously. +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{ECUT}} \label{ECUT} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +Double +\end{block} + +\begin{block}{Default} +None +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +Ha +\end{block} + +\begin{block}{Example} +\texttt{ECUT}: 30 +\end{block} +\end{columns} + +\begin{block}{Description} +Equivalent plane-wave energy cutoff, based on which \hyperlink{MESH_SPACING}{\texttt{MESH\_SPACING}} will be automatically calculated. +\end{block} + +\begin{block}{Remark} +This is not exact, but rather an estimate. \hyperlink{ECUT}{\texttt{ECUT}}, \hyperlink{MESH_SPACING}{\texttt{MESH\_SPACING}}, \hyperlink{FD_GRID}{\texttt{FD\_GRID}} cannot be specified simultaneously. +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + + + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{BC}} \label{BC} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +Character +\end{block} + +\begin{block}{Default} +None +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +No unit +\end{block} + +\begin{block}{Example} +\texttt{BC}: \texttt{P D D} +\end{block} +\end{columns} + +\begin{block}{Description} +A set of three whitespace delimited characters specifying the boundary conditions in the lattice vector directions, respectively. \texttt{P} represents periodic boundary conditions and \texttt{D} represents Dirichlet boundary conditions. +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{FD\_ORDER}} \label{FD_ORDER} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +Integer +\end{block} + +\begin{block}{Default} +12 +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +No unit +\end{block} + +\begin{block}{Example} +\texttt{FD\_ORDER}: 12 +\end{block} +\end{columns} + +\begin{block}{Description} +Order of the finite-difference approximation. +\end{block} + +\begin{block}{Remark} +Restricted to even integers since central finite-differences are employed. The default value of 12 has been found to be an efficient choice for most systems. +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{EXCHANGE\_CORRELATION}} \label{EXCHANGE_CORRELATION} +\vspace*{-12pt} +\begin{columns} +\column{0.35\linewidth} +\begin{block}{Type} +String +\end{block} + +\begin{block}{Default} +No Default +\end{block} + +\column{0.55\linewidth} +\begin{block}{Unit} +No unit +\end{block} + +\begin{block}{Example} +\texttt{EXCHANGE\_CORRELATION}: \texttt{LDA\_PW} +\end{block} +\end{columns} + +\begin{block}{Description} +Choice of exchange-correlation functional. Options are \texttt{LDA\_PW} (Perdew-Wang LDA), \texttt{LDA\_PZ} (Purdew-Zunger LDA), +\texttt{GGA\_PBE} (PBE GGA), \texttt{GGA\_RPBE} (revised PBE GGA), and \texttt{GGA\_PBEsol} (PBE GGA revised for solids), +\texttt{PBE0}, \texttt{HF} (Hartree-Fock), \texttt{HSE}, +\texttt{vdWDF1} (van der Waals Density Functional developed by Dion et al.), \texttt{vdWDF2} (vdW Density Functional modified by Lee et al), \texttt{SCAN} (SCAN metaGGA), \texttt{RSCAN} (rSCAN metaGGA), and \texttt{R2SCAN} (r2SCAN metaGGA). +\end{block} + +\begin{block}{Remark} +For spin-polarized calculation (\hyperlink{SPIN_TYP}{\texttt{SPIN\_TYP}} = 1), \texttt{LDA\_PZ} is not available. + +Currently SCAN, RSCAN and R2SCAN does not support nonlinear core correction pseudopotential. +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{SPIN\_TYP}} \label{SPIN_TYP} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +Integer +\end{block} + +\begin{block}{Default} +0 +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +No unit +\end{block} + +\begin{block}{Example} +\texttt{SPIN\_TYP}: 1 +\end{block} +\end{columns} + +\begin{block}{Description} +\texttt{SPIN\_TYP}: 0 performs spin unpolarized calculation. \\ +\texttt{SPIN\_TYP}: 1 performs unconstrained collinear spin-polarized calculation. \\ +\texttt{SPIN\_TYP}: 1 performs unconstrained noncollinear spin-polarized calculation. +\end{block} + +\begin{block}{Remark} +\texttt{SPIN\_TYP} can only take values 0, 1, 2. For collinear calculation, non-relativistic pseudopotential need to be used. For noncollinear calculation, fully relativistic pseudopotentiail need to be used. +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{KPOINT\_GRID}} \label{KPOINT_GRID} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +Integer array +\end{block} + +\begin{block}{Default} + 1 1 1 +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +No unit +\end{block} + +\begin{block}{Example} +\texttt{KPOINT\_GRID}: 2 3 4 +\end{block} +\end{columns} + +\begin{block}{Description} +Number of k-points in each direction of the Monkhorst-Pack grid for Brillouin zone integration. +\end{block} + +\begin{block}{Remark} +Time-reversal symmetry is assumed to hold. +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{KPOINT\_SHIFT}} \label{KPOINT_SHIFT} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +Double array +\end{block} + +\begin{block}{Default} + 0.0 for odd k-point mesh\\ + 0.5 for even k-point mesh +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +No unit +\end{block} + +\begin{block}{Example} +\texttt{KPOINT\_SHIFT}: 0.5 0.5 0.5 +\end{block} +\end{columns} + +\begin{block}{Description} +Shift of k-points with respect to k-point grid containing $\Gamma$-point. +\end{block} + +\begin{block}{Remark} +The shift is in reduced coordinates. +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{ELEC\_TEMP\_TYPE}} \label{ELEC_TEMP_TYPE} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +String +\end{block} + +\begin{block}{Default} +\texttt{gaussian} +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +No unit +\end{block} + +\begin{block}{Example} +\texttt{ELEC\_TEMP\_TYPE}: \texttt{fd} +\end{block} +\end{columns} + +\begin{block}{Description} +Function used for the smearing (electronic temperature). Options are: \texttt{fermi-dirac} (or \texttt{fd}), \texttt{gaussian}. +\end{block} + +\begin{block}{Remark} +Use \hyperlink{ELEC_TEMP}{\texttt{ELEC\_TEMP}} or \hyperlink{SMEARING}{\texttt{SMEARING}} to set smearing value. +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{ELEC\_TEMP}} \label{ELEC_TEMP} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +Double +\end{block} + +\begin{block}{Default} +2320.904 for \texttt{gaussian} \\ +1160.452 for \texttt{fermi-dirac} +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +Kelvin +\end{block} + +\begin{block}{Example} +\texttt{ELEC\_TEMP}: 315.775 +\end{block} +\end{columns} + +\begin{block}{Description} +Electronic temperature. +\end{block} + +\begin{block}{Remark} +This is equivalent to setting \hyperlink{SMEARING}{\texttt{SMEARING}} (0.001 Ha = 315.775 Kelvin). +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{SMEARING}} \label{SMEARING} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +Double +\end{block} + +\begin{block}{Default} +0.007350 for \texttt{gaussian} \\ +0.003675 for \texttt{fermi-dirac} +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +Ha +\end{block} + +\begin{block}{Example} +\texttt{SMEARING}: 0.001 +\end{block} +\end{columns} + +\begin{block}{Description} +Value of smearing. +\end{block} + +\begin{block}{Remark} +Equivalent to setting \hyperlink{ELEC_TEMP}{\texttt{ELEC\_TEMP}} (0.001 Ha = 315.775 Kelvin). +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{NSTATES}} \label{NSTATES} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +Integer +\end{block} + +\begin{block}{Default} +$N_e/2 \times 1.2 + 5$ +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +No unit +\end{block} + +\begin{block}{Example} +\texttt{NSTATES}: 24 +\end{block} +\end{columns} + +\begin{block}{Description} +The number of Kohn-Sham states/orbitals. +\end{block} + +\begin{block}{Remark} +This number should not be smaller than half of +the total number of valence electrons ($N_e$) in the system. Note that the number of additional states required increases with increasing values of \hyperlink{ELEC_TEMP}{\texttt{ELEC\_TEMP}}/\hyperlink{SMEARING}{\texttt{SMEARING}}. +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{D3\_FLAG}} \label{D3_FLAG} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +0 or 1 +\end{block} + +\begin{block}{Default} +\texttt{0} +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +No unit +\end{block} + +\begin{block}{Example} +\texttt{D3\_FLAG}: \texttt{1} +\end{block} +\end{columns} + +\begin{block}{Description} +Flag for adding Grimme’s DFT-D3 correction on the result +\end{block} + +\begin{block}{Remark} +Only active when using GGA-PBE, GGA-RPBE and GGA-PBEsol. +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{D3\_RTHR}} \label{D3_RTHR} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +Double +\end{block} + +\begin{block}{Default} +\texttt{1600} +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +Bohr$^2$ +\end{block} + +\begin{block}{Example} +\texttt{D3\_RTHR}: \texttt{9000} +\end{block} +\end{columns} + +\begin{block}{Description} +Square of cut-off radius for calculating DFT-D3 correction between two atoms +\end{block} + +\begin{block}{Remark} +Only applicable when DFT-D3 correction \hyperlink{D3_FLAG}{\texttt{D3\_FLAG}} is used. + +D3\_RTHR should be larger or equal to cutoff radius of CN coefficient, \hyperlink{D3_CN_THR}{\texttt{D3\_CN\_THR}}. +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{D3\_CN\_THR}} \label{D3_CN_THR} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +Double +\end{block} + +\begin{block}{Default} +\texttt{625} +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +Bohr$^2$ +\end{block} + +\begin{block}{Example} +\texttt{D3\_CN\_THR}: \texttt{1600} +\end{block} +\end{columns} + +\begin{block}{Description} +Square of cut-off radius for calculating CN value of every atom and DFT-D3 correction between three atoms +\end{block} + +\begin{block}{Remark} +Only applicable when DFT-D3 correction \hyperlink{D3_FLAG}{\texttt{D3\_FLAG}} is used. + +D3\_CN\_THR should be smaller or equal to cutoff radius of DFT-D3 correction cutoff radius, \hyperlink{D3_RTHR}{\texttt{D3\_RTHR}}. +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{EXX\_RANGE\_FOCK}} \label{EXX_RANGE_FOCK} +\vspace*{-12pt} +\begin{columns} +\column{0.35\linewidth} +\begin{block}{Type} +Double +\end{block} + +\begin{block}{Default} +0.1587 +\end{block} + +\column{0.55\linewidth} +\begin{block}{Unit} +1/Bohr +\end{block} + +\begin{block}{Example} +\texttt{EXX\_RANGE\_FOCK}: \texttt{0.106} +\end{block} +\end{columns} + +\begin{block}{Description} +Short range screen parameter of hartree-fock operator in HSE functional. +\end{block} + +\begin{block}{Remark} +Default is using VASP's HSE03 value. Different code has different parameters. Be careful with the results. +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{EXX\_RANGE\_PBE}} \label{EXX_RANGE_PBE} +\vspace*{-12pt} +\begin{columns} +\column{0.35\linewidth} +\begin{block}{Type} +Double +\end{block} + +\begin{block}{Default} +0.1587 +\end{block} + +\column{0.55\linewidth} +\begin{block}{Unit} +1/Bohr +\end{block} + +\begin{block}{Example} +\texttt{EXX\_RANGE\_PBE}: \texttt{0.106} +\end{block} +\end{columns} + +\begin{block}{Description} +Short range screen parameter of PBE in HSE functional. +\end{block} + +\begin{block}{Remark} +Default is using VASP's HSE03 value. Different code has different parameters. Be careful with the results. +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks,c]{} \label{System:ion} + +\begin{center} +\Huge \textbf{System: .ion file} +\end{center} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{ATOM\_TYPE}} \label{ATOM_TYPE} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +String +\end{block} + +\begin{block}{Default} +None +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +No unit +\end{block} + +\begin{block}{Example} +\texttt{ATOM\_TYPE: Fe} +\end{block} +\end{columns} + +\begin{block}{Description} +Atomic type symbol. +\end{block} + +\begin{block}{Remark} +The atomic type symbol can be attached with a number, e.g., Fe1 and Fe2. This feature is useful if one needs to provide two different pseudopotential files (\hyperlink{PSEUDO_POT}{\texttt{PSEUDO\_POT}}) for the same element. +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{PSEUDO\_POT}} \label{PSEUDO_POT} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +String +\end{block} + +\begin{block}{Default} +None +\end{block} + +\column{0.5\linewidth} +\begin{block}{Unit} +No unit +\end{block} + +\begin{block}{Example} +\texttt{PSEUDO\_POT: ../psp/Fe.psp8} +\end{block} +\end{columns} + +\begin{block}{Description} +Path to the pseudopotential file. +\end{block} + +\begin{block}{Remark} +The default directory for the pseudopotential files is the same as the input files. For example, if a pseudopotential Fe.psp8 is put in the same directory as the input files, one can simply specify \texttt{PSEUDO\_POT: Fe.psp8}. +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{N\_TYPE\_ATOM}} \label{N_TYPE_ATOM} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +Integer +\end{block} + +\begin{block}{Default} +None +\end{block} + +\column{0.5\linewidth} +\begin{block}{Unit} +No unit +\end{block} + +\begin{block}{Example} +\texttt{N\_TYPE\_ATOM: 2} +\end{block} +\end{columns} + +\begin{block}{Description} +The number of atoms of a \hyperlink{ATOM_TYPE}{\texttt{ATOM\_TYPE}} specified immediately before this variable. +\end{block} + +\begin{block}{Remark} +For a system with different types of atoms, one has to specify the number of atoms for every type. +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{COORD}} \label{COORD} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +Double +\end{block} + +\begin{block}{Default} +None +\end{block} + +\column{0.5\linewidth} +\begin{block}{Unit} +Bohr +\end{block} + +\begin{block}{Example} +\texttt{COORD: \\} +0.0 0.0 0.0 \\ +2.5 2.5 2.5 +\end{block} +\end{columns} + +\begin{block}{Description} +The Cartesian coordinates of atoms of a \hyperlink{ATOM_TYPE}{\texttt{ATOM\_TYPE}} specified before this variable. If the coordinates are outside the fundamental domain (see \hyperlink{CELL}{\texttt{CELL}} and \hyperlink{LATVEC}{\texttt{LATVEC}}) in the periodic directions (see \hyperlink{BC}{\texttt{BC}}), it will be automatically mapped back to the domain. +\end{block} + +\begin{block}{Remark} +For a system with different types of atoms, one has to specify the coordinates for every \hyperlink{ATOM_TYPE}{\texttt{ATOM\_TYPE}}. One can also specify the coordinates of the atoms using \hyperlink{COORD_FRAC}{\texttt{COORD\_FRAC}}. +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{COORD\_FRAC}} \label{COORD_FRAC} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +Double +\end{block} + +\begin{block}{Default} +None +\end{block} + +\column{0.5\linewidth} +\begin{block}{Unit} +None +\end{block} + +\begin{block}{Example} +\texttt{COORD\_FRAC: \\} +0.5 0.5 0.0 \\ +0.0 0.5 0.5 +\end{block} +\end{columns} + +\begin{block}{Description} +The fractional coordinates of atoms of a \hyperlink{ATOM_TYPE}{\texttt{ATOM\_TYPE}} specified before this variable. \texttt{COORD\_FRAC}$(i,j)$ $\times$ \hyperlink{CELL}{\texttt{CELL}}$(j)$, $(j = 1,2,3)$ gives the coordinate of the $i^{th}$ atom along the $j^{th}$ \hyperlink{LATVEC}{\texttt{LATVEC}} direction. If the coordinates are outside the fundamental domain (see \hyperlink{CELL}{\texttt{CELL}} and \hyperlink{LATVEC}{\texttt{LATVEC}}) in the periodic directions (see \hyperlink{BC}{\texttt{BC}}), it will be automatically mapped back to the domain. +\end{block} + +\begin{block}{Remark} +For a system with different types of atoms, one has to specify the coordinates for every \hyperlink{ATOM_TYPE}{\texttt{ATOM\_TYPE}}. One can also specify the coordinates of the atoms using \hyperlink{COORD}{\texttt{COORD}}. +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{RELAX}} \label{RELAX} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +Integer +\end{block} + +\begin{block}{Default} +1 1 1 +\end{block} + +\column{0.5\linewidth} +\begin{block}{Unit} +No unit +\end{block} + +\begin{block}{Example} +\texttt{RELAX: \\} +1 0 1 \\ +0 1 0 +\end{block} +\end{columns} + +\begin{block}{Description} +Atomic coordinate with the corresponding \texttt{RELAX} value 0 is held fixed during relaxation/QMD. +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{SPIN}} \label{SPIN} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +Double +\end{block} + +\begin{block}{Default} +0.0 +\end{block} + +\column{0.5\linewidth} +\begin{block}{Unit} +No unit +\end{block} + +\begin{block}{Example} +\texttt{SPIN: \\} +0 0 1.0 \\ +0 0 -1.0 +\end{block} +\end{columns} + +\begin{block}{Description} +Specifies the net initial spin on each atom for a spin-polarized calculation. If collinear spin used, user could use either 1 column of data for z-direction of each atom, or 3 columns of data with 0 on the first 2 columns (x,y-directions). For noncollinear spin, use need to use 3 columns of data for all directions. +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + diff --git a/tests/sparc-latex-socket-202401/cyclix/FAQs.tex b/tests/sparc-latex-socket-202401/cyclix/FAQs.tex new file mode 100644 index 00000000..182f64c9 --- /dev/null +++ b/tests/sparc-latex-socket-202401/cyclix/FAQs.tex @@ -0,0 +1,25 @@ +\begin{frame}[allowframebreaks]{\textbf{FAQs}} \label{FAQs} +%\begin{itemize} +% \item Q : U.S. National Science Foundation: 1553212 +%\end{itemize} + +\noindent +{\bf Q:} How can SCF convergence be made better in SPARC-cyclix calculations? + \\ +{\color{blue} {\bf A:} In cases of smaller radius and finer mesh, we need to use higher Chebyshev Degree. Increasing the option CHEB\_DEGREE should help with the SCF convergence. }\\ + +\vspace{3mm} + + +{\bf Q:} Are pseudopotentials with non-linear core corrections and relativistic effect supported by SPARC-cyclix? + \\ +{\color{blue} {\bf A:} Yes.}\\ + +\vspace{3mm} + +{\bf Q:} Is non-collinear spin calculation supported by SPARC-cyclix? + \\ +{\color{blue} {\bf A:} No, currently we only have the collinear spin calculations available in SPARC-cyclix.}\\ + + +\end{frame} diff --git a/tests/sparc-latex-socket-202401/cyclix/Introduction.tex b/tests/sparc-latex-socket-202401/cyclix/Introduction.tex new file mode 100644 index 00000000..054226b0 --- /dev/null +++ b/tests/sparc-latex-socket-202401/cyclix/Introduction.tex @@ -0,0 +1,96 @@ + +%\begin{frame}[allowframebreaks]{\textbf{Comments}} \label{Introduction} +%The code will fail with the following options and the related input options are listed. +%\begin{itemize} +% \item Polarized calculation: \texttt{SPIN\_TYP}. +% \item K-point calculation: \texttt{KPOINT\_GRID}, \texttt{KPOINT\_SHIFT}. +% \item Dirichlet boundary condition in any direction: \texttt{BC} +% \item Define number of states/orbitals: \texttt{NSTATES} +% \item Hybrid functionals: \texttt{EXCHANGE\_CORRELATION} +% \item Print eigenvalues into file: \texttt{PRINT\_EIGEN} +%\end{itemize} +% +%\end{frame} + + + \begin{frame}[allowframebreaks]{\textbf{Contributors}} \label{Contributors} + %\begin{itemize} + %\item U.S. Department of Energy, Office of Science: DE-SC0019410 + %\item U.S. National Science Foundation: 1333500 and 1553212 + %\end{itemize} + + \begin{itemize} + \item \textbf{Phanish Suryanarayana} (PI) + \begin{itemize} + \item \textbf{Abhiraj Sharma}: Code infrastructure, CheFSI, PBE, Energy, Force, Stress, atomic \& cell relaxation \\ + \item \textbf{Qimen Xu}: Code infrastructure \\ + \item \textbf{Xin Jing}: Code infrastructure, Spin, SOC \\ + \item \textbf{Arpit Bhardwaj}: Spin, SOC \\ +% \item \textbf{Boqin Zhang}: vdW-DF, DFT-D3, meta-GGA (SCAN) \\ +% \item \textbf{Shashikant Kumar}: Testing framework, NLCC \\ +% \item \textbf{Mostafa Faghih Shojaei}: SPMS table of pseudopotentials \\ + \end{itemize} +% \item \textbf{John E. Pask} (co-PI) +% \item \textbf{Edmond Chow} (co-PI) +% \begin{itemize} +% \item \textbf{Hua Huang}: Subspace eigensolver, DP +% \item \textbf{Lucas Erlandson}: Subspace eigensolver, DP +% \end{itemize} +% \item \textbf{Andrew J. Medford} (co-PI) +% \begin{itemize} +% \item \textbf{Benjamin Comer}: Code testing, Initial testing framework +% \item \textbf{Sushree Jagriti Sahoo}: Code testing +% \end{itemize} + \end{itemize} + +\end{frame} + + +\begin{frame}[allowframebreaks]{\textbf{Citation}} \label{Citation} +If you publish work using/regarding SPARC-cyclix, please cite the following article, in addition to SPARC citations: +\begin{itemize} + \item \url{https://doi.org/10.1103/PhysRevB.103.035101} + \item Additional references for initial developments: \url{https://doi.org/10.1016/j.jmps.2016.08.007}, \url{https://doi.org/10.1103/PhysRevB.100.125143} +% \item Non-orthogonal systems: \url{https://doi.org/10.1016/j.cplett.2018.04.018} +% \item Linear solvers: \url{https://doi.org/10.1016/j.cpc.2018.07.007}, \url{https://doi.org/10.1016/j.jcp.2015.11.018} +% \item Stress tensor/pressure: \url{https://doi.org/10.1063/1.5057355} +% \item Atomic forces: \url{https://doi.org/10.1016/j.cpc.2016.09.020}, \url{https://doi.org/10.1016/j.cpc.2017.02.019} +% \item Mixing: \url{https://doi.org/10.1016/j.cplett.2016.01.033}, \url{https://doi.org/10.1016/j.cplett.2015.06.029}, \url{https://doi.org/10.1016/j.cplett.2019.136983} +% \item SPMS pseudopotentials: \url{https://doi.org/10.1016/j.cpc.2022.108594} +\end{itemize} +\end{frame} + + +\begin{frame}[allowframebreaks]{\textbf{Acknowledgements}} \label{Acknowledgements} +\begin{itemize} + \item \textbf{U.S. National Science Foundation (NSF): 1553212 + } \\ +\end{itemize} +\end{frame} + + +\begin{frame}[allowframebreaks]{\textbf{Input file options}} \label{Index} +\vspace{-2mm} +Input file options for SPARC-cyclix, in addition to SPARC: + \begin{block}{Cyclix} +\hyperlink{TWIST_ANGLE}{\texttt{TWIST\_ANGLE}} $\vert$ +\hyperlink{BC}{\texttt{BC}} $\vert$ +\hyperlink{CELL}{\texttt{CELL}} $\vert$ +\hyperlink{COORD}{\texttt{COORD}} $\vert$ +\hyperlink{COORD_FRAC}{\texttt{COORD\_FRAC}} $\vert$ +\hyperlink{EXCHANGE_CORRELATION}{\texttt{EXCHANGE\_CORRELATION}} $\vert$ +\hyperlink{KPOINT_GRID}{\texttt{KPOINT\_GRID}} $\vert$ + +%\hyperlink{SPIN_TYP}{\texttt{SPIN\_TYP}} $\vert$ +%\hyperlink{SPIN}{\texttt{SPIN}} $\vert$ +\end{block} +\end{frame} + + + + + + + + + diff --git a/tests/sparc-latex-socket-202401/cyclix/Manual_cyclix.tex b/tests/sparc-latex-socket-202401/cyclix/Manual_cyclix.tex new file mode 100644 index 00000000..fcfd0629 --- /dev/null +++ b/tests/sparc-latex-socket-202401/cyclix/Manual_cyclix.tex @@ -0,0 +1,75 @@ +\documentclass[xcolor=dvipsnames,t]{beamer} +%\usepackage[utf8]{inputenc} +\usepackage{verbatim} % for comment +\usetheme{Madrid} +\usecolortheme{seahorse} +\usepackage{beamerouterthemesplit} +\usepackage[T1]{fontenc} + +\setbeamerfont{institute}{size=\normalsize} + +\title[] {SPARC-cyclix \\ {\small User guide}} +%\author{} +%\author{Qimen Xu, Abhiraj Sharma, Phanish Suryanarayana, } + +\institute[] +{ +Material Physics \& Mechanics Group, Georgia Tech \\ +PI: Phanish Suryanarayana \\ +%Main Developers: Abhiraj Sharma, Qimen Xu, Xin Jing \\ +%Collaborators: J.E. Pask (LLNL)\\ +\hyperlink{Contributors}{Contributors}\\ +\hyperlink{Citation}{Citation} \\ +\hyperlink{Acknowledgements}{Acknowledgements} + +} + +\date{} +\setbeamertemplate{frametitle continuation}{} +\setbeamertemplate{navigation symbols}{} +\setbeamercolor{block title}{bg=Apricot!50,fg=black} +%\addtobeamertemplate{block begin}{\vskip -\smallskipamount}{} +%\addtobeamertemplate{block end}{}{\vskip -\smallskipamount} +\addtobeamertemplate{block begin}{\vspace*{-0.6pt}}{} +\addtobeamertemplate{block end}{}{\vspace*{-0.6pt}} +\hypersetup{colorlinks, +citecolor=violet, +linkcolor=blue, +menucolor=white, +anchorcolor=yellow +filecolor=pink, +} + + +\setbeamertemplate{footline}{ + \hbox{% + \begin{beamercolorbox}[wd=\paperwidth,ht=1ex,dp=1.5ex,leftskip=2ex,rightskip=2ex]{page footer}% + \usebeamerfont{title in head/foot}% + \insertshorttitle \hfill + \insertsection \hfill + \insertframenumber{} / \inserttotalframenumber + \end{beamercolorbox}}% +} + +\let\otp\titlepage +\renewcommand{\titlepage}{\otp\addtocounter{framenumber}{-1}} + + +%\includeonly{Introduction,Stress,MD,Optimization,Print} +%\includeonly{Introduction} + +\begin{document} + +%\frame{\titlepage} + +\begin{frame}[plain] + \titlepage +\end{frame} + +\include{Introduction} +\include{cyclix} +\include{FAQs} + + +\end{document} + diff --git a/tests/sparc-latex-socket-202401/cyclix/cyclix.tex b/tests/sparc-latex-socket-202401/cyclix/cyclix.tex new file mode 100644 index 00000000..c9f59fa0 --- /dev/null +++ b/tests/sparc-latex-socket-202401/cyclix/cyclix.tex @@ -0,0 +1,324 @@ + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +%\begin{frame}[allowframebreaks,c]{} \label{Cyclix} +% +%\begin{center} +%\Huge \textbf{Cyclix} +%\end{center} +% +%\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{TWIST\_ANGLE}} \label{TWIST_ANGLE} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +Double +\end{block} + +\begin{block}{Default} +0 +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +rad/Bohr +\end{block} + +\begin{block}{Example} +\texttt{TWIST\_ANGLE}: 0.0045 +\end{block} +\end{columns} + +\begin{block}{Description} +External twist per unit length applied on the nanotube. +\end{block} + +\begin{block}{Remark} +If using helical symmetry (D C H), we also have to add the intrinsic twist. +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{{BC}}} \label{BC} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +Character +\end{block} + +\begin{block}{Default} +None +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +No Unit +\end{block} + +\begin{block}{Example} +\texttt{BC}: D C P +\end{block} +\end{columns} + +\begin{block}{Description} +A set of three whitespace delimited characters specifying the boundary conditions in the lattice vector directions, respectively. P represents periodic boundary conditions, D represents Dirichlet boundary conditions, C represents cyclic boundary conditions and H represents helical boundary conditions. +\end{block} + +\begin{block}{Remark} +\texttt{BC}: D C P and \texttt{BC}: D C H are the cyclix cases where the former uses only cyclic boundary condition and latter uses both cyclic and helical boundary conditions. +\end{block} +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{{CELL}}} \label{CELL} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +Double +\end{block} + +\begin{block}{Default} +None +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +Bohr +\end{block} + +\begin{block}{Example} +\texttt{CELL}: 30.3498 0.2991 3.1359 +\end{block} +\end{columns} + +\begin{block}{Description} +A set of three whitespace delimited values specifying the cell lengths in the radial, angular and periodic/helical directions, respectively. +\end{block} + +\begin{block}{Remark} +Angular direction length is equal to $ 2\pi / \Gamma$, where $ \Gamma $ is the group order in the cyclic direction. +\end{block} +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{{COORD}}} \label{COORD} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +Double +\end{block} + +\begin{block}{Default} +None +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +Bohr +\end{block} + +\begin{block}{Example} +\texttt{COORD}: \\ +0 0 0 \\ +2.5 2.5 2.5 +\end{block} +\end{columns} + +\begin{block}{Description} +The Cartesian coordinates of atoms of a \texttt{ATOM\_TYPE} specified before this variable. If the coordinates are outside the fundamental domain (see \hyperlink{CELL}{\texttt{CELL}}) in the periodic and cyclic/helical directions (see \hyperlink{BC}{\texttt{BC}}), it will be automatically mapped back to the domain. +\end{block} + +\begin{block}{Remark} +For a system with different types of atoms, one has to specify the coordinates for every \texttt{ATOM\_TYPE}. One can also specify the coordinates of the atoms using \hyperlink{COORD_FRAC}{\texttt{COORD\_FRAC}}. +\end{block} +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{{COORD\_FRAC}}} \label{COORD_FRAC} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +Double +\end{block} + +\begin{block}{Default} +None +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +None +\end{block} + +\begin{block}{Example} +\texttt{COORD\_FRAC}: \\ +0 0 0 \\ +2.1 0.5 0.5 +\end{block} +\end{columns} + +\begin{block}{Description} +The fractional coordinates of atoms of a \texttt{ATOM\_TYPE} specified before this variable. $\texttt{{COORD\_FRAC}}(i , j) \times \hyperlink{CELL}{\texttt{CELL}}(j), (j = 1, 2, 3)$ gives the coordinate of the $i^{th}$ atom along the $j^{th}$ direction. $j = 1$ is along radial, $j = 2$ is along angular and $j = 3$ is along periodic/helical direction. +\end{block} + +\begin{block}{Remark} +For a system with different types of atoms, one has to specify the coordinates for every \texttt{ATOM\_TYPE}. One can also specify the coordinates of the atoms using \hyperlink{COORD}{\texttt{COORD}}. +\end{block} +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{{EXCHANGE\_CORRELATION}}} \label{EXCHANGE_CORRELATION} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +String +\end{block} + +\begin{block}{Default} +No Default +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +No unit +\end{block} + +\begin{block}{Example} +\texttt{EXCHANGE\_CORRELATION: LDA\_PW} +\end{block} +\end{columns} + +\begin{block}{Description} +Choice of exchange-correlation functional. Options are \texttt{LDA\_PW} (Perdew-Wang LDA), \texttt{LDA\_PZ} (Purdew-Zunger LDA) and \texttt{GGA\_PBE} (PBE GGA) +\end{block} + +\begin{block}{Remark} +For spin-polarized calculation (\texttt{{SPIN\_TYP}} = 1), \texttt{LDA\_PW} (Perdew-Wang LDA) and \texttt{GGA\_PBE} (PBE GGA) are available. +\end{block} + + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + +\begin{frame}[allowframebreaks]{\texttt{KPOINT\_GRID}} \label{KPOINT_GRID} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +Integer array +\end{block} + +\begin{block}{Default} + 1 1 1 +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +No unit +\end{block} + +\begin{block}{Example} +\texttt{KPOINT\_GRID}: 1 5 10 +\end{block} +\end{columns} + +\begin{block}{Description} +Number of k-points in each direction of the Monkhorst-Pack grid for Brillouin zone integration. In SPARC-cyclix, we don't have any k-points along the radial direction as it is vaccuum. The angular k-point is reffered as $\nu$ point and the periodic/helical k-point is called $\eta$ point. +\end{block} + +\begin{block}{Remark} +$\nu$ point should be an integer factor of the group order $\Gamma$. +\end{block} + +\end{frame} + + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +%\begin{frame}[allowframebreaks]{\texttt{{SPIN\_TYP}}} \label{SPIN_TYP} +%\vspace*{-12pt} +%\begin{columns} +%\column{0.4\linewidth} +%\begin{block}{Type} +%Integer +%\end{block} +% +%\begin{block}{Default} +%0 +%\end{block} +% +%\column{0.4\linewidth} +%\begin{block}{Unit} +%No unit +%\end{block} +% +%\begin{block}{Example} +%\texttt{SPIN\_TYP}: 1 +%\end{block} +%\end{columns} +% +%\begin{block}{Description} +%\texttt{{SPIN\_TYP}}: 0 performs spin unpolarized calculation. \\ +%\texttt{{SPIN\_TYP}}: 1 performs unconstrained collinear spin-polarized calculation. +%\end{block} +% +%\begin{block}{Remark} +%\texttt{{SPIN\_TYP}} can only take values 0 and 1. +%\end{block} +% +% +%\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +% +% +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +%\begin{frame}[allowframebreaks]{\texttt{{SPIN}}} \label{SPIN} +%\vspace*{-12pt} +%\begin{columns} +%\column{0.4\linewidth} +%\begin{block}{Type} +%Double +%\end{block} +% +%\begin{block}{Default} +%0.0 +%\end{block} +% +%\column{0.4\linewidth} +%\begin{block}{Unit} +%No unit +%\end{block} +% +%\begin{block}{Example} +%\texttt{SPIN}: \\ +%1.0 \\ +%-1.0 +%\end{block} +%\end{columns} +% +%\begin{block}{Description} +%Specifies the net initial spin on each atom for a spin-polarized calculation. +%\end{block} + +%\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + + diff --git a/tests/sparc-latex-socket-202401/highT/Introduction.tex b/tests/sparc-latex-socket-202401/highT/Introduction.tex new file mode 100644 index 00000000..7274dd42 --- /dev/null +++ b/tests/sparc-latex-socket-202401/highT/Introduction.tex @@ -0,0 +1,81 @@ + \begin{frame}[allowframebreaks]{\textbf{Contributors}} \label{Contributors} + %\begin{itemize} + %\item U.S. Department of Energy, Office of Science: DE-SC0019410 + %\item U.S. National Science Foundation: 1333500 and 1553212 + %\end{itemize} + + \begin{itemize} + \item \textbf{Phanish Suryanarayana} (PI) + \begin{itemize} + \item \textbf{Xin Jing}: Code infrastructure \\ + \item \textbf{Abhiraj Sharma}: Initial development \\ + \item \textbf{Phanisri P. Pratapa}: Initial development \\ +% \item \textbf{Boqin Zhang}: vdW-DF, DFT-D3, meta-GGA (SCAN) \\ +% \item \textbf{Shashikant Kumar}: Testing framework, NLCC \\ +% \item \textbf{Mostafa Faghih Shojaei}: SPMS table of pseudopotentials \\ + \end{itemize} + \item \textbf{John E. Pask} (co-PI) +% \item \textbf{Edmond Chow} (co-PI) +% \begin{itemize} +% \item \textbf{Hua Huang}: Subspace eigensolver, DP +% \item \textbf{Lucas Erlandson}: Subspace eigensolver, DP +% \end{itemize} +% \item \textbf{Andrew J. Medford} (co-PI) +% \begin{itemize} +% \item \textbf{Benjamin Comer}: Code testing, Initial testing framework +% \item \textbf{Sushree Jagriti Sahoo}: Code testing +% \end{itemize} + \end{itemize} + +\end{frame} + + +\begin{frame}[allowframebreaks]{\textbf{Citation}} \label{Citation} +If you publish work using/regarding SPARC-SQ, please cite the following articles, in addition to SPARC citations: +\begin{itemize} + \item \url{https://doi.org/10.1016/j.cpc.2015.11.005}, + \url{https://doi.org/10.1016/j.cplett.2013.08.035}, + \url{https://doi.org/10.1007/978-3-031-22340-2_12} +% \item Non-orthogonal systems: \url{https://doi.org/10.1016/j.cplett.2018.04.018} +% \item Linear solvers: \url{https://doi.org/10.1016/j.cpc.2018.07.007}, \url{https://doi.org/10.1016/j.jcp.2015.11.018} +% \item Stress tensor/pressure: \url{https://doi.org/10.1063/1.5057355} +% \item Atomic forces: \url{https://doi.org/10.1016/j.cpc.2016.09.020}, \url{https://doi.org/10.1016/j.cpc.2017.02.019} +% \item Mixing: \url{https://doi.org/10.1016/j.cplett.2016.01.033}, \url{https://doi.org/10.1016/j.cplett.2015.06.029}, \url{https://doi.org/10.1016/j.cplett.2019.136983} +% \item SPMS pseudopotentials: \url{https://doi.org/10.1016/j.cpc.2022.108594} +\end{itemize} +\end{frame} + +\begin{frame}[allowframebreaks]{\textbf{Acknowledgements}} \label{Acknowledgements} +\begin{itemize} + \item \textbf{U.S. Department of Energy (DOE), National Nuclear Security Administration (NNSA): DE-NA0004128 + } \\ +\end{itemize} +\end{frame} + + +\begin{frame}[allowframebreaks]{\textbf{Comments}} \label{Introduction} +The code will fail with the following options and the related input options are listed. +\begin{itemize} + \item Polarized calculation: \texttt{SPIN\_TYP}. + \item K-point calculation: \texttt{KPOINT\_GRID}, \texttt{KPOINT\_SHIFT}. + \item Dirichlet boundary condition in any direction: \texttt{BC} + \item Define number of states/orbitals: \texttt{NSTATES} + \item Hybrid functionals: \texttt{EXCHANGE\_CORRELATION} + \item Print eigenvalues into file: \texttt{PRINT\_EIGEN} +\end{itemize} + +\end{frame} + +\begin{frame}[allowframebreaks]{\textbf{Input file options}} \label{Index} +\vspace{-2mm} + \begin{block}{Spectral Quadrature} +\hyperlink{SQ_FLAG}{\texttt{SQ\_FLAG}} $\vert$ +\hyperlink{SQ_RCUT}{\texttt{SQ\_RCUT}} $\vert$ +\hyperlink{SQ_NPL_G}{\texttt{SQ\_NPL\_G}} $\vert$ +\hyperlink{SQ_GAUSS_MEM}{\texttt{SQ\_GAUSS\_MEM}} $\vert$ +\hyperlink{SQ_TOL_OCC}{\texttt{SQ\_TOL\_OCC}} $\vert$ +\hyperlink{NP_DOMAIN_SQ_PARAL}{\texttt{NP\_DOMAIN\_SQ\_PARAL}} +\end{block} + +\end{frame} + diff --git a/tests/sparc-latex-socket-202401/highT/Manual_highT.tex b/tests/sparc-latex-socket-202401/highT/Manual_highT.tex new file mode 100644 index 00000000..bca264a9 --- /dev/null +++ b/tests/sparc-latex-socket-202401/highT/Manual_highT.tex @@ -0,0 +1,95 @@ +\documentclass[xcolor=dvipsnames,t]{beamer} +% \usepackage[utf8]{inputenc} +\usepackage{verbatim} % for comment +\usetheme{Madrid} +\usecolortheme{seahorse} +\usepackage{beamerouterthemesplit} +\usepackage{array} +\usepackage{algorithm} +\usepackage{algpseudocode} +\usepackage[T1]{fontenc} + + +\setbeamerfont{institute}{size=\normalsize} + +\title[] {SPARC - SQ \\ {\normalsize Spectral Quadrature method} \\ {\small User guide}} +%\author{} +%\author{Qimen Xu, Abhiraj Sharma, Phanish Suryanarayana, } + +\institute[] +{ +Material Physics \& Mechanics Group, Georgia Tech \\ +PI: Phanish Suryanarayana \\ +\hyperlink{Contributors}{\texttt{Contributors}} \\ +\hyperlink{Citation}{\texttt{Citation}}\\ +\hyperlink{Acknowledgments}{\texttt{Acknowledgements}}\\ +%Collaborators: J.E. Pask (LLNL), A.J. Medford (GT), E. Chow (GT) \\ +%Georgia Institute of Technology +} + +\date{} +\setbeamertemplate{frametitle continuation}{} +\setbeamertemplate{navigation symbols}{} +\setbeamercolor{block title}{bg=Apricot!50,fg=black} +%\addtobeamertemplate{block begin}{\vskip -\smallskipamount}{} +%\addtobeamertemplate{block end}{}{\vskip -\smallskipamount} +\addtobeamertemplate{block begin}{\vspace*{-0.6pt}}{} +\addtobeamertemplate{block end}{}{\vspace*{-0.6pt}} +\hypersetup{colorlinks, +citecolor=violet, +linkcolor=blue, +menucolor=white, +anchorcolor=yellow +filecolor=pink, +} + + +\setbeamertemplate{footline}{ + \hbox{% + \begin{beamercolorbox}[wd=\paperwidth,ht=1ex,dp=1.5ex,leftskip=2ex,rightskip=2ex]{page footer}% + \usebeamerfont{title in head/foot}% + \insertshorttitle \hfill + \insertsection \hfill + \insertframenumber{} / \inserttotalframenumber + \end{beamercolorbox}}% +} + +% \setbeamertemplate{headline} [split theme] +% {% +% \begin{beamercolorbox}{section in head/foot} +% \vskip2pt\insertnavigation{\paperwidth}\vskip2pt +% \end{beamercolorbox}% +% } + +% \defbeamertemplate*{footline}{split theme} +% {% +% \leavevmode% +% \hbox{\begin{beamercolorbox}[wd=.5\paperwidth,ht=2.5ex,dp=1.125ex,leftskip=.3cm plus1fill,rightskip=.3cm]{section in head/foot}% +% \usebeamerfont{author in head/foot}\insertshortauthor +% \end{beamercolorbox}% +% \begin{beamercolorbox}[wd=.5\paperwidth,ht=2.5ex,dp=1.125ex,leftskip=.3cm,rightskip=.3cm plus1fil]{title in head/foot}% +% \usebeamerfont{title in head/foot}\insertshorttitle +% \end{beamercolorbox}}% +% \vskip0pt% +% } + + + +\let\otp\titlepage +\renewcommand{\titlepage}{\otp\addtocounter{framenumber}{-1}} + + +\begin{document} + +%\frame{\titlepage} + +\begin{frame}[plain] + \titlepage +\end{frame} + +\include{Introduction} +\include{SQ} + + +\end{document} + diff --git a/tests/sparc-latex-socket-202401/highT/SQ.tex b/tests/sparc-latex-socket-202401/highT/SQ.tex new file mode 100644 index 00000000..cded3fad --- /dev/null +++ b/tests/sparc-latex-socket-202401/highT/SQ.tex @@ -0,0 +1,206 @@ + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks,c]{} \label{SQ} + +\begin{center} +\Huge \textbf{Spectral Quadrature} +\end{center} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{SQ\_FLAG}} \label{SQ_FLAG} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +Integer +\end{block} + +\begin{block}{Default} +0 +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +No unit +\end{block} + +\begin{block}{Example} +\texttt{SQ\_FLAG}: 1 +\end{block} +\end{columns} + +\begin{block}{Description} +Flag to turn on SQ method +\end{block} + +\begin{block}{Remark} +SQ method can not be turned on simultaneously with CS, SQ3, hybrid functionals. +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{{SQ\_RCUT}}} \label{SQ_RCUT} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +Double +\end{block} + +\begin{block}{Default} +None +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +Bohr +\end{block} + +\begin{block}{Example} +\texttt{SQ\_RCUT}: 2.0 +\end{block} +\end{columns} + +\begin{block}{Description} +Truncation or localization radius +\end{block} + +\begin{block}{Remark} +\texttt{{SQ\_RCUT}} must be specified if SQ is turned on. +\end{block} +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{SQ\_NPL\_G}} \label{SQ_NPL_G} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +Integer +\end{block} + +\begin{block}{Default} +None +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +No unit +\end{block} + +\begin{block}{Example} +\texttt{SQ\_NPL\_G}: 24 +\end{block} +\end{columns} + +\begin{block}{Description} +Degree of polynomial for Gauss Quadrature. +\end{block} + +\begin{block}{Remark} +\texttt{SQ\_NPL\_G} must be specified if SQ is turned on. +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{SQ\_GAUSS\_MEM}} \label{SQ_GAUSS_MEM} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +String +\end{block} + +\begin{block}{Default} +LOW +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +No unit +\end{block} + +\begin{block}{Example} +\texttt{SQ\_GAUSS\_MEM}: HIGH +\end{block} +\end{columns} + +\begin{block}{Description} +Flag for memory option when using Gauss quadrature for density matrix. +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{SQ\_TOL\_OCC}} \label{SQ_TOL_OCC} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +Double +\end{block} + +\begin{block}{Default} +$10^{-6}$ +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +No unit +\end{block} + +\begin{block}{Example} +\texttt{SQ\_TOL\_OCC}: 1E-5 +\end{block} +\end{columns} + +\begin{block}{Description} +Tolerance for occupation corresponding to maximum eigenvalue. +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{NP\_DOMAIN\_SQ\_PARAL}} \label{NP_DOMAIN_SQ_PARAL} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +Integer +\end{block} + +\begin{block}{Default} +Automatically optimized +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +No unit +\end{block} + +\begin{block}{Example} +\texttt{NP\_DOMAIN\_SQ\_PARAL}: 3 3 2 +\end{block} +\end{columns} + +\begin{block}{Description} +Dimensions of the 3D Cartesian topology for SQ method. +\end{block} + +\begin{block}{Remark} +This option is for development purpose. It's better to let SPARC choose the parallization parameters in practice. +\end{block} +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% \ No newline at end of file diff --git a/tests/test_000_ase_io.py b/tests/test_000_ase_io.py index bbec5ecd..32f76171 100644 --- a/tests/test_000_ase_io.py +++ b/tests/test_000_ase_io.py @@ -11,18 +11,6 @@ test_psp_dir = curdir / "psps" test_output_dir = curdir / "outputs" -# @pytest.fixture(scope="function") -# def unload_modules(): -# import importlib -# import sys -# modules_before = set(sys.modules) -# yield -# modules_after = set(sys.modules) - -# for module_name in modules_after - modules_before: -# if module_name in sys.modules: -# importlib.reload(sys.modules[module_name]) - def test_import_order1(): """import ase before sparc""" diff --git a/tests/test_api_version.py b/tests/test_api_version.py index bf7e8189..4e267a08 100644 --- a/tests/test_api_version.py +++ b/tests/test_api_version.py @@ -10,7 +10,7 @@ def test_sparc_api(monkeypatch): from sparc.api import SparcAPI from sparc.utils import locate_api - + monkeypatch.delenv("SPARC_DOC_PATH", raising=False) default_ver = SparcAPI().sparc_version # No location provided, use default version assert default_ver == locate_api().sparc_version diff --git a/tests/test_bundle_to_calc.py b/tests/test_bundle_to_calc.py index 2643ad00..ecdde3e1 100644 --- a/tests/test_bundle_to_calc.py +++ b/tests/test_bundle_to_calc.py @@ -1,4 +1,5 @@ import os +import re import tempfile from pathlib import Path @@ -11,6 +12,20 @@ test_output_dir = curdir / "outputs" +def test_files_glob(): + """Only match the re part""" + pattern = r"^\.out(?:_\d+)?$" + assert re.fullmatch(pattern, ".out") + assert re.fullmatch(pattern, ".out_0") + assert re.fullmatch(pattern, ".out_01") + assert re.fullmatch(pattern, ".out_009") + assert re.fullmatch(pattern, ".out_") is None + assert re.fullmatch(pattern, ".out_00_") is None + assert re.fullmatch(pattern, ".out#") is None + assert re.fullmatch(pattern, ".out~") is None + assert re.fullmatch(pattern, ".out_01~") is None + + def test_bundle_convert(): from sparc.io import SparcBundle diff --git a/tests/test_calculator.py b/tests/test_calculator.py index 45663364..72b442dc 100644 --- a/tests/test_calculator.py +++ b/tests/test_calculator.py @@ -15,19 +15,20 @@ def test_h_parameter(): calc = SPARC(h=0.2, directory=tmpdir) calc.write_input(atoms) filecontent = open(Path(tmpdir) / "SPARC.inpt", "r").read() - assert "FD_GRID: 21 21 21" in filecontent + assert "MESH_SPACING: 0.37" in filecontent with tempfile.TemporaryDirectory() as tmpdir: calc = SPARC(h=0.2, MESH_SPACING=0.4, directory=tmpdir) calc.write_input(atoms) filecontent = open(Path(tmpdir) / "SPARC.inpt", "r").read() assert "FD_GRID:" not in filecontent - assert "MESH_SPACING: 0.4" in filecontent + assert "MESH_SPACING: 0.4" in filecontent # Use SPARC mesh_spacing with tempfile.TemporaryDirectory() as tmpdir: calc = SPARC(h=0.2, ECUT=25, directory=tmpdir) calc.write_input(atoms) filecontent = open(Path(tmpdir) / "SPARC.inpt", "r").read() + assert "MESH_SPACING:" not in filecontent assert "FD_GRID:" not in filecontent assert "ECUT:" in filecontent @@ -36,6 +37,30 @@ def test_h_parameter(): calc.write_input(atoms) filecontent = open(Path(tmpdir) / "SPARC.inpt", "r").read() assert "FD_GRID: 25 25 25" in filecontent + assert "MESH_GRID:" not in filecontent + + with tempfile.TemporaryDirectory() as tmpdir: + calc = SPARC(gpts=[25, 25, 25], directory=tmpdir) + calc.write_input(atoms) + filecontent = open(Path(tmpdir) / "SPARC.inpt", "r").read() + assert "FD_GRID: 25 25 25" in filecontent + + with tempfile.TemporaryDirectory() as tmpdir: + calc = SPARC(h=0.25, gpts=[25, 25, 25], directory=tmpdir) + with pytest.raises(Exception): + calc.write_input(atoms) + + with tempfile.TemporaryDirectory() as tmpdir: + calc = SPARC(mesh_spacing=0.4, gpts=[25, 25, 25], directory=tmpdir) + # gpts --> FD_GRID, this is excluded + with pytest.raises(Exception): + calc.write_input(atoms) + + with tempfile.TemporaryDirectory() as tmpdir: + calc = SPARC(mesh_spacing=0.4, fd_grid=[25, 25, 25], directory=tmpdir) + # gpts --> FD_GRID, this is excluded + with pytest.raises(Exception): + calc.write_input(atoms) def test_xc_parameter(): @@ -240,3 +265,179 @@ def test_sparc_version(): check_version=True, ) assert calc1.sparc_version is not None + + +def test_sparc_overwrite_files(): + """Check if keep_old_files option works""" + from pathlib import Path + + from ase.build import molecule + from ase.optimize import BFGS + + from sparc.calculator import SPARC + + h2 = molecule("H2", cell=[6, 6, 6], pbc=False) + h2.center() + dummy_calc = SPARC() + try: + cmd = dummy_calc._make_command() + except EnvironmentError: + print("Skip test since no sparc command found") + return + + # Default, keep_old_file=False, only 1 static file + with tempfile.TemporaryDirectory() as tmpdir: + tmpdir = Path(tmpdir) + calc = SPARC( + h=0.3, kpts=(1, 1, 1), xc="pbe", directory=tmpdir, keep_old_files=False + ) + atoms = h2.copy() + atoms.calc = calc + opt = BFGS(atoms) + opt.run(fmax=2.0) + assert len(list(tmpdir.glob("*.static*"))) == 1 + assert len(list(tmpdir.glob("*.out*"))) == 1 + + # Default, keep_old_file=True, multiple files + with tempfile.TemporaryDirectory() as tmpdir: + tmpdir = Path(tmpdir) + calc = SPARC( + h=0.3, kpts=(1, 1, 1), xc="pbe", directory=tmpdir, keep_old_files=True + ) + atoms = h2.copy() + atoms.calc = calc + opt = BFGS(atoms) + opt.run(fmax=2.0) + # On ase 3.22 with default BFGS parameters, it taks 6 steps + assert len(list(tmpdir.glob("*.static*"))) > 3 + assert len(list(tmpdir.glob("*.out*"))) > 3 + + +def test_incompat_atoms(): + """SPARC calculator should capture incorrect atoms positions before writing + the inputs + """ + from ase.build import bulk, molecule + + from sparc.calculator import SPARC + + calc = SPARC() + + # CASE 1: Zero-length cell + atoms = molecule("CH4") + with pytest.raises(ValueError): + calc.calculate(atoms) + + # CASE 2: PBC wrapp back should be valid + atoms = molecule("CH4", cell=[6, 6, 6], pbc=True) # some H atoms are below 0 + assert atoms.positions[:, 0].min() < 0 + assert calc.check_input_atoms(atoms) is None + + # CASE 3: Dirichlet BC and atoms outside domain + atoms = molecule("CH4", cell=[6, 6, 6], pbc=False) # some H atoms are below 0 + assert atoms.positions[:, 0].min() < 0 + with pytest.raises(ValueError): + calc.check_input_atoms(atoms) + + atoms.center() # Centered atoms should be allowed + assert calc.check_input_atoms(atoms) is None + + atoms.positions[:, 2] += 4 # Move up the z-direction until atoms are out-of-domain + with pytest.raises(ValueError): + calc.check_input_atoms(atoms) + + # CASE 4: Non-orthogonal cell + atoms = bulk("Al", cubic=False) + assert atoms.cell.angles()[0] != 90.0 + print(atoms.pbc) + assert calc.check_input_atoms(atoms) is None # Primitive cell is ok for pbc=True + atoms.pbc = False # Unphysical structure, just for checking + with pytest.raises(ValueError): + calc.check_input_atoms(atoms) + + +def test_calc_param_set(): + """Test if the set method works""" + from sparc.calculator import SPARC + + # CASE 1: default params + calc = SPARC() + assert calc.label == "SPARC" # Non-restart, use default label + assert calc.valid_params == {} + assert set(calc.special_params.keys()) == set(["xc", "kpts", "h"]) + + calc.set(h=0.22) + assert "h" in calc.special_params + + calc.set(gpts=[50, 50, 50]) + assert "h" not in calc.special_params + assert "gpts" in calc.special_params + + calc.set(calc_stress=False) + assert "CALC_STRESS" in calc.valid_params + assert "CALC_STRESS" in calc.parameters + + with pytest.raises(KeyError): + # Invalid parameter + calc.set(calc_stres=False) + + with pytest.raises(ValueError): + calc.set(calc_stress="ok") + + calc.set(directory="test") + assert calc.directory.name == "test" + assert "directory" not in calc.parameters + + # CASE 2: change order of parameters + calc = SPARC(xc="pbe", h=0.22, directory="test", log="test.log") + assert "directory" not in calc.parameters + assert "log" not in calc.parameters + assert str(calc.log) == "test/test.log" + + +def test_sparc_param_change(): + """Change of either inpt_state or system_state would case + calculator to reload + """ + from pathlib import Path + + from ase.build import molecule + from ase.optimize import BFGS + + from sparc.calculator import SPARC + + h2 = molecule("H2", cell=[6, 6, 6], pbc=False) + h2.center() + dummy_calc = SPARC() + try: + cmd = dummy_calc._make_command() + except EnvironmentError: + print("Skip test since no sparc command found") + return + + # Default, keep_old_file=False, only 1 static file + with tempfile.TemporaryDirectory() as tmpdir: + tmpdir = Path(tmpdir) + calc = SPARC( + h=0.3, kpts=(1, 1, 1), xc="pbe", directory=tmpdir, keep_old_files=False + ) + atoms = h2.copy() + atoms.calc = calc + opt = BFGS(atoms) + opt.run(fmax=2.0) + assert len(list(tmpdir.glob("*.static*"))) == 1 + assert len(list(tmpdir.glob("*.out*"))) == 1 + + # Default, keep_old_file=True, multiple files + with tempfile.TemporaryDirectory() as tmpdir: + tmpdir = Path(tmpdir) + calc = SPARC( + h=0.3, kpts=(1, 1, 1), xc="pbe", directory=tmpdir, keep_old_files=True + ) + atoms = h2.copy() + atoms.calc = calc + opt = BFGS(atoms) + opt.run(fmax=2.0) + # On ase 3.22 with default BFGS parameters, it taks 6 steps + assert len(list(tmpdir.glob("*.static*"))) > 3 + assert len(list(tmpdir.glob("*.out*"))) > 3 diff --git a/tests/test_docparser.py b/tests/test_docparser.py index 15c3bf8e..b5fb8bdb 100644 --- a/tests/test_docparser.py +++ b/tests/test_docparser.py @@ -1,15 +1,18 @@ """Test for SPARC doc parser """ import os +import tempfile from pathlib import Path import pytest -curdir = Path(__file__).parent +curdir = Path(__file__).parent.resolve() +repo_dir = curdir.parent test_doc_dir = curdir / "sparc-latex-doc-202302" +test_doc_socket_dir = curdir / "sparc-latex-socket-202401" -def test_docparser_init_wrong(fs): +def test_docparser_init_wrong(): """Mimic situations where docparser inits at wrong file structure""" from sparc.docparser import SparcDocParser @@ -18,15 +21,20 @@ def test_docparser_init_wrong(fs): sp = SparcDocParser("/tmp") # Case 2: missing manual - fs.create_dir(".LaTeX") - fs.create_file(".LaTeX/Manual.tex") - with pytest.raises(FileNotFoundError): - sp = SparcDocParser(".LaTeX") + with tempfile.TemporaryDirectory() as tmpdir: + tmpdir = Path(tmpdir) + with open(tmpdir / "Manual.tex", "w") as fd: + fd.write("") + with pytest.raises(FileNotFoundError): + sp = SparcDocParser(tmpdir) # Case 3: missing manual - fs.create_file(".LaTeX/Introduction.tex") - with pytest.raises(Exception): - sp = SparcDocParser(".LaTeX") + with tempfile.TemporaryDirectory() as tmpdir: + tmpdir = Path(tmpdir) + with open(tmpdir / "Introduction.tex", "w") as fd: + fd.write("") + with pytest.raises(Exception): + sp = SparcDocParser(tmpdir) def test_docparser_init_working(): @@ -49,6 +57,7 @@ def test_docparser_init_working(): def test_version_parser(fs, monkeypatch): """Only parse version""" + fs.add_real_directory(repo_dir) from sparc.docparser import SparcDocParser content_init_c = """void write_output_init(SPARC_OBJ *pSPARC) { @@ -179,3 +188,16 @@ def test_docparser_main(): import subprocess subprocess.run(["python", "-m", "sparc.docparser", f"{test_doc_dir.as_posix()}"]) + + +def test_socket_doc(): + from sparc.docparser import SparcDocParser + + sp = SparcDocParser(directory=test_doc_socket_dir) + assert "SOCKET_FLAG" in sp.parameters + assert "SOCKET_HOST" in sp.parameters + assert "SOCKET_INET" in sp.parameters + assert "SOCKET_PORT" in sp.parameters + assert "SOCKET_MAX_NITER" in sp.parameters + assert sp.parameters["SOCKET_MAX_NITER"]["type"] == "integer" + assert sp.parameters["SOCKET_MAX_NITER"]["default"] == 10000 diff --git a/tests/test_ion_parser.py b/tests/test_ion_parser.py index 7c048860..a8740e4d 100644 --- a/tests/test_ion_parser.py +++ b/tests/test_ion_parser.py @@ -1,20 +1,25 @@ import os +import tempfile from pathlib import Path import pytest curdir = Path(__file__).parent +repo_dir = curdir.parent test_output_dir = curdir / "outputs" -def test_read_write_ion(fs): +def test_read_write_ion(): """Test basic read write""" from copy import copy, deepcopy from sparc.sparc_parsers.ion import _read_ion, _write_ion - fs.create_file("test.ion") - ion_content = """#========================= + with tempfile.TemporaryDirectory() as tempdir: + tempdir = Path(tempdir) + test_ion = tempdir / "test.ion" + test_ion_w = tempdir / "test_w.ion" + ion_content = """#========================= # format of ion file #========================= # ATOM_TYPE: @@ -48,52 +53,55 @@ def test_read_write_ion(fs): """ - with open("test.ion", "w") as fd: - fd.write(ion_content) - - data_dict = _read_ion("test.ion") - assert "ion" in data_dict - assert "atom_blocks" in data_dict["ion"] - assert data_dict["ion"]["atom_blocks"][0]["ATOM_TYPE"] == "Si" - assert data_dict["ion"]["atom_blocks"][0]["N_TYPE_ATOM"] == 1 - assert data_dict["ion"]["atom_blocks"][1]["ATOM_TYPE"] == "H" - assert data_dict["ion"]["atom_blocks"][1]["N_TYPE_ATOM"] == 4 - assert "comments" in data_dict["ion"] - assert len(data_dict["ion"]["sorting"]["sort"]) == 0 - - # Write test - fs.create_file("test_w.ion") - with pytest.raises(ValueError): - _write_ion("test_w.ion", {}) - with pytest.raises(ValueError): - _write_ion("test_w.ion", {"ion": {}}) - _write_ion("test_w.ion", data_dict) - new_data_dict = _read_ion("test_w.ion") - - assert ( - new_data_dict["ion"]["comments"][0] - == "Ion File Generated by SPARC ASE Calculator" - ) - # Make a no comment file - data_dict_wo_comment = deepcopy(data_dict) - data_dict_wo_comment["ion"]["comments"] = [] - _write_ion("test_w.ion", data_dict_wo_comment) - - new_data_dict = _read_ion("test_w.ion") - - assert len(new_data_dict["ion"]["comments"]) == 1 - assert new_data_dict["ion"]["atom_blocks"][0]["N_TYPE_ATOM"] == 1 - assert new_data_dict["ion"]["atom_blocks"][1]["N_TYPE_ATOM"] == 4 - - -def test_read_write_ion_w_sort(fs): + with open(test_ion, "w") as fd: + fd.write(ion_content) + + data_dict = _read_ion(test_ion) + assert "ion" in data_dict + assert "atom_blocks" in data_dict["ion"] + assert data_dict["ion"]["atom_blocks"][0]["ATOM_TYPE"] == "Si" + assert data_dict["ion"]["atom_blocks"][0]["N_TYPE_ATOM"] == 1 + assert data_dict["ion"]["atom_blocks"][1]["ATOM_TYPE"] == "H" + assert data_dict["ion"]["atom_blocks"][1]["N_TYPE_ATOM"] == 4 + assert "comments" in data_dict["ion"] + assert len(data_dict["ion"]["sorting"]["sort"]) == 0 + + # Write test + with pytest.raises(ValueError): + _write_ion(test_ion_w, {}) + with pytest.raises(ValueError): + _write_ion(test_ion_w, {"ion": {}}) + _write_ion(test_ion_w, data_dict) + new_data_dict = _read_ion(test_ion_w) + + assert ( + new_data_dict["ion"]["comments"][0] + == "Ion File Generated by SPARC ASE Calculator" + ) + # Make a no comment file + data_dict_wo_comment = deepcopy(data_dict) + data_dict_wo_comment["ion"]["comments"] = [] + _write_ion(test_ion_w, data_dict_wo_comment) + + new_data_dict = _read_ion(test_ion_w) + + assert len(new_data_dict["ion"]["comments"]) == 1 + assert new_data_dict["ion"]["atom_blocks"][0]["N_TYPE_ATOM"] == 1 + assert new_data_dict["ion"]["atom_blocks"][1]["N_TYPE_ATOM"] == 4 + + +def test_read_write_ion_w_sort(): """Test basic read write""" from copy import copy, deepcopy from sparc.sparc_parsers.ion import _read_ion, _write_ion - fs.create_file("test.ion") - ion_content = """#========================= + with tempfile.TemporaryDirectory() as tempdir: + tempdir = Path(tempdir) + test_ion = tempdir / "test.ion" + test_ion_w = tempdir / "test_w.ion" + + ion_content = """#========================= # format of ion file #========================= # ATOM_TYPE: @@ -131,17 +139,16 @@ def test_read_write_ion_w_sort(fs): 4.872567978999999 8.127432021000001 4.872567978999999 8.127432021000001 4.872567978999999 4.872567978999999 """ - with open("test.ion", "w") as fd: - fd.write(ion_content) + with open(test_ion, "w") as fd: + fd.write(ion_content) - data_dict = _read_ion("test.ion") - assert all(["ASE-SORT" not in line for line in data_dict["ion"]["comments"]]) - assert tuple(data_dict["ion"]["sorting"]["sort"]) == (4, 0, 1, 2, 3) - assert tuple(data_dict["ion"]["sorting"]["resort"]) == (1, 2, 3, 4, 0) + data_dict = _read_ion(test_ion) + assert all(["ASE-SORT" not in line for line in data_dict["ion"]["comments"]]) + assert tuple(data_dict["ion"]["sorting"]["sort"]) == (4, 0, 1, 2, 3) + assert tuple(data_dict["ion"]["sorting"]["resort"]) == (1, 2, 3, 4, 0) - fs.create_file("test_w.ion") - _write_ion("test_w.ion", data_dict) - new_data_dict = _read_ion("test_w.ion") + _write_ion(test_ion_w, data_dict) + new_data_dict = _read_ion(test_ion_w) def test_ion_coord_conversion(): diff --git a/tests/test_output_parser.py b/tests/test_output_parser.py index 72d3fe7b..fb40e67a 100644 --- a/tests/test_output_parser.py +++ b/tests/test_output_parser.py @@ -1,4 +1,5 @@ import os +import tempfile from pathlib import Path import numpy as np @@ -55,6 +56,186 @@ def test_output_parser(): assert "total free energy" in step +def test_incomplete_output(): + """Test if output is incomplete, e.g. incomplete runs""" + from sparc.sparc_parsers.out import _read_out + + with tempfile.TemporaryDirectory() as tmpdir: + tmpdir = Path(tmpdir) + out_file = tmpdir / "test.out" + content = """*************************************************************************** +* SPARC (version Oct 31, 2023) * +* Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * +* Distributed under GNU General Public License 3 (GPL) * +* Start time: Fri Jan 19 08:30:23 2024 * +*************************************************************************** + Input parameters +*************************************************************************** +LATVEC_SCALE: 1 1 1 +LATVEC: +22.676713510043140 0.000000000000000 0.000000000000000 +0.000000000000000 25.561338867158440 0.000000000000000 +0.000000000000000 0.000000000000000 23.803574206414829 +FD_GRID: 43 49 45 +FD_ORDER: 12 +BC: P P P +KPOINT_GRID: 1 1 1 +KPOINT_SHIFT: 0 0 0 +SPIN_TYP: 0 +ELEC_TEMP_TYPE: Fermi-Dirac +SMEARING: 0.000950043469 +EXCHANGE_CORRELATION: GGA_PBE +NSTATES: 9 +CHEB_DEGREE: 17 +CHEFSI_BOUND_FLAG: 0 +CALC_STRESS: 1 +MAXIT_SCF: 100 +MINIT_SCF: 2 +MAXIT_POISSON: 3000 +TOL_SCF: 1.00E-03 +POISSON_SOLVER: AAR +TOL_POISSON: 1.00E-05 +TOL_LANCZOS: 1.00E-02 +TOL_PSEUDOCHARGE: 1.00E-06 +MIXING_VARIABLE: density +MIXING_PRECOND: kerker +TOL_PRECOND: 2.77E-04 +PRECOND_KERKER_KTF: 1 +PRECOND_KERKER_THRESH: 0 +MIXING_PARAMETER: 1 +MIXING_HISTORY: 7 +PULAY_FREQUENCY: 1 +PULAY_RESTART: 0 +REFERENCE_CUTOFF: 0.5 +RHO_TRIGGER: 4 +NUM_CHEFSI: 1 +FIX_RAND: 0 +VERBOSITY: 1 +PRINT_FORCES: 1 +PRINT_ATOMS: 1 +PRINT_EIGEN: 0 +PRINT_DENSITY: 0 +PRINT_ENERGY_DENSITY: 0 +OUTPUT_FILE: SPARC +*************************************************************************** + Socket Mode +*************************************************************************** +SOCKET_HOST: localhost +SOCKET_PORT: 12345 +SOCKET_INET: 1 +SOCKET_MAX_NITER: 10000 +*************************************************************************** + Cell +*************************************************************************** +Lattice vectors (Bohr): +22.676713510043140 0.000000000000000 0.000000000000000 +0.000000000000000 25.561338867158440 0.000000000000000 +0.000000000000000 0.000000000000000 23.803574206414829 +Volume: 1.3797674149E+04 (Bohr^3) +Density: 1.3056802042E-03 (amu/Bohr^3), 1.4631286628E-02 (g/cc) +*************************************************************************** + Parallelization +*************************************************************************** +NP_SPIN_PARAL: 1 +NP_KPOINT_PARAL: 1 +NP_BAND_PARAL: 1 +NP_DOMAIN_PARAL: 1 1 1 +NP_DOMAIN_PHI_PARAL: 1 1 1 +EIG_SERIAL_MAXNS: 1500 +*************************************************************************** + Initialization +*************************************************************************** +Number of processors : 1 +Mesh spacing in x-direction : 0.527365 (Bohr) +Mesh spacing in y-direction : 0.52166 (Bohr) +Mesh spacing in z-direction : 0.528968 (Bohr) +Number of symmetry adapted k-points: 1 +Output printed to : SPARC.out +Total number of atom types : 2 +Total number of atoms : 3 +Total number of electrons : 8 +Atom type 1 (valence electrons) : H 1 +Pseudopotential : 01_H_1_1.0_1.0_pbe_v1.0.psp8 +Atomic mass : 1.007975 +Pseudocharge radii of atom type 1 : 4.22 4.17 4.23 (x, y, z dir) +Number of atoms of type 1 : 2 +Atom type 2 (valence electrons) : O 6 +Pseudopotential : 08_O_6_1.2_1.4_pbe_n_v1.0.psp8 +Atomic mass : 15.9994 +Pseudocharge radii of atom type 2 : 7.38 7.30 7.41 (x, y, z dir) +Number of atoms of type 2 : 1 +Estimated total memory usage : 47.35 MB +Estimated memory per processor : 47.35 MB +=================================================================== + Self Consistent Field (SCF#1) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -6.0722904791E+00 3.403E-01 0.631 +2 -6.1407156894E+00 7.551E-01 0.273 +3 -6.0341313172E+00 7.503E-02 0.258 +4 -6.0307338577E+00 1.887E-02 0.245 +5 -6.0305973037E+00 9.052E-03 0.253 +6 -6.0305318908E+00 2.729E-03 0.246 +7 -6.0305402408E+00 2.668E-03 0.252 +8 -6.0305483630E+00 2.218E-03 0.244 +9 -6.0305647823E+00 1.691E-03 0.239 +10 -6.0305675872E+00 2.620E-03 0.185 +11 -6.0305690822E+00 2.936E-03 0.223 +12 -6.0305900698E+00 3.748E-03 0.222 +13 -6.0306038272E+00 3.957E-03 0.232 +14 -6.0306148810E+00 2.907E-03 0.229 +15 -6.0306312091E+00 2.023E-03 0.216 +16 -6.0306455946E+00 2.393E-03 0.194 +17 -6.0306469719E+00 2.634E-03 0.209 +18 -6.0306458159E+00 2.112E-03 0.205 +19 -6.0306486144E+00 1.768E-03 0.211 +20 -6.0306582464E+00 1.536E-03 0.203 +21 -6.0306578714E+00 2.154E-03 0.205 +22 -6.0306566894E+00 1.092E-03 0.197 +23 -6.0306580555E+00 4.574E-04 0.197 +Total number of SCF: 23 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -6.0306580555E+00 (Ha/atom) +Total free energy : -1.8091974166E+01 (Ha) +Band structure energy : -3.8128622730E+00 (Ha) +Exchange correlation energy : -4.8662588158E+00 (Ha) +Self and correction energy : -2.6465053673E+01 (Ha) +-Entropy*kb*T : -1.2438389484E-09 (Ha) +Fermi level : -2.9120516509E-01 (Ha) +RMS force : 7.5281296705E-02 (Ha/Bohr) +Maximum force : 1.1195170156E-01 (Ha/Bohr) +Time for force calculation : 0.009 (sec) +Pressure : -3.5253797930E+00 (GPa) +Maximum stress : 5.1281197310E+00 (GPa) +Time for stress calculation : 0.022 (sec) +=================================================================== + Self Consistent Field (SCF#2) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -6.0403347565E+00 2.197E-01 0.303 +2 -6.0145170193E+00 1.350E-01 0.260 +3 -6.0106136045E+00 7.992E-02 0.248 +4 -6.0095487310E+00 3.264E-02 0.254 +5 -6.0091559402E+00 5.406E-03 0.249 +6 -6.0092081693E+00 3.435E-03 0.250 +7 -6.0092493507E+00 3.072E-03 0.243 +8 -6.0092729372E+00 1.679E-03 0.250 +9 -6.0092798176E+00 2.235E-03 0.219 +10 -6.0092830809E+00 3.400E-03 0.203 +11 -6.0092788918E+00 3.860E-03 0.191 + """ + with open(out_file, "w") as fd: + fd.write(content) + out_dict = _read_out(out_file) + print(out_dict) + steps = out_dict["out"]["ionic_steps"] + assert len(steps) == 2 + assert "total free energy" not in steps[1] + assert len(steps[1]["convergence"]) == 0 + + def test_output_parser_all(): from sparc.common import repo_dir from sparc.sparc_parsers.out import _read_out diff --git a/tests/test_parse_atoms.py b/tests/test_parse_atoms.py index 3ebd78e6..ba1197e4 100644 --- a/tests/test_parse_atoms.py +++ b/tests/test_parse_atoms.py @@ -248,3 +248,30 @@ def test_atoms_pbc_conversion(): mos2 = mx2("MoS2") sparc_dict = atoms_to_dict(mos2) assert sparc_dict["inpt"]["params"]["BC"] == "P P D" + + +def test_atoms_sorting_order(): + """Chemical symbols should be sorted in a 'stable'-fashion + i.e. the relative ordering between elements of the same symbol + should appear the same after the sorting + """ + from ase.build import bulk, molecule + + from sparc.sparc_parsers.atoms import atoms_to_dict + + # Case 1: All the same atoms, sort and resort should be the original order + # stable-sort should retain the original order + cu = bulk("Cu") * [5, 5, 5] + ion_data = atoms_to_dict(cu, sort=True)["ion"] + assert tuple(ion_data["sorting"]["sort"]) == tuple(range(125)) + assert tuple(ion_data["sorting"]["resort"]) == tuple(range(125)) + + # Case 2: after sorting, the relative order of the same element should be incremental + h2o = molecule("H2O", cell=[4, 4, 4], pbc=True) * [5, 5, 5] + # The first 125 * 2 = 250 --> H + ion_data = atoms_to_dict(h2o, sort=True)["ion"] + sort_H = np.array(ion_data["sorting"]["sort"][:250]) + sort_O = np.array(ion_data["sorting"]["sort"][250:]) + # sort must be strictly incremental + assert np.all(sort_H[1:] - sort_H[:-1]) + assert np.all(sort_O[1:] - sort_O[:-1]) diff --git a/tests/test_read_all_examples.py b/tests/test_read_all_examples.py index 3ce67d86..af3d8df3 100644 --- a/tests/test_read_all_examples.py +++ b/tests/test_read_all_examples.py @@ -35,9 +35,10 @@ def test_read_all_tests(): """Search all .inpt files within the tests dir.""" + import os + from sparc.io import read_sparc from sparc.utils import locate_api - import os print("SPARC_DOC_PATH is: ", os.environ.get("SPARC_DOC_PATH", None)) api = locate_api() @@ -53,6 +54,10 @@ def test_read_all_tests(): for inpt_file in tests_dir.glob("**/*.inpt"): workdir = inpt_file.parent parent_name = inpt_file.parents[1].name + realpath = workdir.resolve() + # Do not run on socket tests + if "Socket_tests" in realpath.as_posix(): + continue if parent_name in skipped_names: continue with tempfile.TemporaryDirectory() as tmpdir: @@ -161,6 +166,7 @@ def test_quick_examples(): for test_name in selected_quick_tests: bundle = tests_dir / test_name parent_name = test_name.split("/")[0] + print(f"testing quick example {parent_name}") atoms = read_sparc(bundle, index=0) inpt_file = bundle / f"{parent_name}.inpt" diff --git a/tests/test_socket.py b/tests/test_socket.py new file mode 100644 index 00000000..7df338bd --- /dev/null +++ b/tests/test_socket.py @@ -0,0 +1,320 @@ +import tempfile +from pathlib import Path + +import pytest + +curdir = Path(__file__).parent +test_output_dir = curdir / "outputs" +repo_dir = curdir.parent + + +socket_stdout = b""" +USAGE: + mpirun -np {SPARCROOT}/lib/sparc -name + + {SPARCROOT} is the location of the SPARC folder + +REQUIRED ARGUMENT: + -name + The filename shared by .inpt file and .ion + file (without extension) + +OPTIONS: + -h, --help + Display help (from command line). + -n + -c + -a + -socket + can be either : or :UNIX. + Note: socket (driver) mode is an experimental feature. + +EXAMPLE: + + mpirun -np 8 {SPARCROOT}/lib/sparc -name test + + The example command runs sparc with 8 cores, with input file named + test.inpt, and ion file named test.ion. + +NOTE: + This is a short description of the usage of SPARC. For a detailed + discription, refer to the manual online at + + https://github.com/SPARC-X/SPARC/tree/master/doc +""" + +non_socket_stdout = b""" +USAGE: + mpirun -np {SPARCROOT}/lib/sparc -name + + {SPARCROOT} is the location of the SPARC folder + +REQUIRED ARGUMENT: + -name + The filename shared by .inpt file and .ion + file (without extension) + +OPTIONS: + -h, --help + Display help (from command line). + -n + -c + -a + +EXAMPLE: + + mpirun -np 8 {SPARCROOT}/lib/sparc -name test + + The example command runs sparc with 8 cores, with input file named + test.inpt, and ion file named test.ion. + +NOTE: + This is a short description of the usage of SPARC. For a detailed + discription, refer to the manual online at + + https://github.com/SPARC-X/SPARC/tree/master/doc +""" + + +def test_socket_compat(monkeypatch): + """Test if SPARC calculator can recognize socket version binary""" + from ase.build import bulk + + from sparc.calculator import SPARC + + def mock_nonsocket_run(*args, **kwargs): + MockCompletedProcess = type("CompletedProcess", (object,), {}) + mock_cp = MockCompletedProcess() + mock_cp.stdout = non_socket_stdout + return mock_cp + + def mock_socket_run(*args, **kwargs): + MockCompletedProcess = type("CompletedProcess", (object,), {}) + mock_cp = MockCompletedProcess() + mock_cp.stdout = socket_stdout + return mock_cp + + calc = SPARC(command="sparc") + # Mock a non-socket sparc binary stdout + monkeypatch.setattr("subprocess.run", mock_nonsocket_run) + assert calc.detect_socket_compatibility() is False + + # Mock a socket sparc binary stdout + monkeypatch.setattr("subprocess.run", mock_socket_run) + assert calc.detect_socket_compatibility() is True + + +def test_socket_read_same_cell(): + """Test parsing multi-image static files from socket""" + import numpy as np + from ase.io import read + + from sparc.io import read_sparc + + bundle = test_output_dir / "Al_socket_bfgs.sparc" + # References from standard socket output + ref_images = read(bundle / "sparc-socket.traj", ":") + cell0 = ref_images[0].cell + parsed_images = read_sparc(bundle, ":") + assert len(ref_images) == len(parsed_images) + for r_img, p_img in zip(ref_images, parsed_images): + assert np.isclose( + r_img.get_potential_energy(), p_img.get_potential_energy(), 1.0e-4 + ) + assert np.isclose(r_img.get_forces(), p_img.get_forces(), 1.0e-4).all() + assert np.isclose(r_img.positions, p_img.positions, 1.0e-4).all() + assert np.isclose(r_img.cell, p_img.cell, 1.0e-4).all() + assert np.isclose(cell0, p_img.cell, 1.0e-4).all() + + +def test_socket_read_diff_cell(): + """Test parsing multi-image static files from socket. The volumes of the cells change""" + import numpy as np + + from sparc.io import read_sparc + + bundle = test_output_dir / "Al_socket_volchange.sparc" + parsed_images = read_sparc(bundle, ":") + assert len(parsed_images) == 10 + cell0 = parsed_images[0].cell + + ratios = [1.0, 1.01, 1.02, 1.03, 1.04, 1.0, 0.99, 0.98, 0.97, 0.96] + for i, p_img in enumerate(parsed_images): + print(i) + bundle_ref = bundle / "single-points" / f"sp_image{i:02d}" + r_img = read_sparc(bundle_ref) + # For systems with cell change, force error may be larger. This may be due to mesh resizing + assert np.isclose( + r_img.get_potential_energy(), p_img.get_potential_energy(), rtol=1.0e-3 + ) + assert np.isclose(r_img.get_forces(), p_img.get_forces(), atol=6.0e-2).all() + # Wrap may be necessary for p_img + p_img.wrap() + assert np.isclose(r_img.positions, p_img.positions, 1.0e-4).all() + assert np.isclose(r_img.cell, p_img.cell, 1.0e-4).all() + assert np.isclose(cell0 * ratios[i], p_img.cell, 1.0e-4).all() + + +def test_socket_incomplete(): + """Test an incomplete socket calculation output + The test sample is problematic, but for the purpose of demonstrating + reading incomplete files should be enough + """ + from sparc.io import read_sparc + + bundle = test_output_dir / "H2O_socket_incomplete.sparc" + parsed_images = read_sparc(bundle, ":") + assert len(parsed_images) == 4 + for i in range(3): + assert parsed_images[i].get_potential_energy() is not None + assert parsed_images[i].get_forces() is not None + with pytest.raises(Exception): + parsed_images[3].get_potential_energy() + with pytest.raises(Exception): + parsed_images[3].get_forces() + + +def test_socket_param_calculator(): + """Test if socket settings are correct""" + from sparc.calculator import SPARC + + # Default use_socket is False + calc = SPARC() + assert calc.use_socket is False + + # CASE 1: use alias to switch on socket mode + calc = SPARC(use_socket=True) + assert calc.use_socket + assert calc.socket_params["use_socket"] + assert calc.socket_params["host"] == "localhost" + assert calc.socket_params["port"] == -1 + assert calc.socket_params["server_only"] is False + + # CASE 2: just use socket params. socket params + # have higher priority + calc = SPARC(socket_params=dict(use_socket=True)) + assert calc.use_socket + + # CASE 3: partial change socket params + calc = SPARC(socket_params=dict(host="server")) + assert calc.use_socket is False + + # CASE 4: partial change socket params + calc = SPARC(use_socket=True, socket_params=dict(host="server")) + assert calc.use_socket is True + assert calc.socket_params["host"] == "server" + + +def test_atoms_system_changes(monkeypatch): + """Test if change of atoms will cause socket redraw""" + from ase.atoms import Atom + from ase.build import molecule + + from sparc.calculator import SPARC, all_changes + + def mock_calculate( + self, atoms=None, properties=["energy"], system_changes=all_changes + ): + # Mock implementation + self.results["energy"] = 0.0 + self.results["forces"] = [[0, 0, 0]] * len(atoms) + self.atoms = atoms.copy() + self.atoms.arrays["initial_magmoms"] = [ + 0, + ] * len(atoms) + + monkeypatch.setattr(SPARC, "_calculate_with_socket", mock_calculate) + + calc = SPARC(use_socket=True) + # calc._calculate_with_socket = mock_calculate + + # Case 1: change of positions + h2o = molecule("H2O", cell=[6, 6, 6], pbc=True) + h2o.calc = calc + h2o.get_potential_energy() + h2o_new = h2o.copy() + h2o_new.rattle() + # We can pop out "system_state" because these are fake calculations + changes = set(calc.check_state(h2o_new)) + changes.discard("system_state") + # h2o_new.calc = calc + # h2o_new.get_potential_energy() + assert set(changes) == set(["positions"]) + + # Case 2: change of positions and cell + h2o_new.set_cell([8, 8, 8], scale_atoms=True) + changes = set(calc.check_state(h2o_new)) + changes.discard("system_state") + assert set(changes) == set(["positions", "cell"]) + + # Case 3: change of pbc + h2o_new = h2o.copy() + h2o_new.pbc = [False, True, False] # arbitrary change + changes = set(calc.check_state(h2o_new)) + changes.discard("system_state") + assert set(changes) == set(["pbc"]) + + # Case 4: change of numbers + h2o_new = h2o.copy() + h2o_new += Atom("H", [5, 5, 5]) + changes = set(calc.check_state(h2o_new)) + changes.discard("system_state") + assert "numbers" in changes + + +def test_atoms_system_changes_real(): + """Real system changes test""" + from ase.build import molecule + + from sparc.calculator import SPARC, all_changes + + h2o = molecule("H2O", cell=[6, 6, 6], pbc=True) + h2o.center() + with tempfile.TemporaryDirectory() as tmpdir: + tmpdir = Path(tmpdir) + calc = SPARC(use_socket=True, directory="test-change", h=0.25) + try: + can_run = calc.detect_socket_compatibility() + except Exception: + can_run = False + if not can_run: + print("Cannot start a sparc calculation with socket. Skip test") + pytest.skip() + + assert calc.in_socket is not None + infile0 = calc.in_socket_filename + assert infile0.startswith("/tmp/ipi_sparc_") + calc.close() + assert calc.in_socket is None + h2o.calc = calc + h2o.get_potential_energy() + infile1 = calc.in_socket_filename + assert infile0 != infile1 + assert calc.pid is not None + old_pid = calc.pid + # Case 1: positions change, same socket process + h2o.rattle() + h2o.get_potential_energy() + assert calc.pid == old_pid + + # Case 2: cell and position change, same socket + h2o.set_cell([6.05, 6.05, 6.05], scale_atoms=True) + h2o.get_potential_energy() + assert calc.pid == old_pid + + # Case 3: pbc change, restart + h2o.pbc = [False, False, False] + h2o.get_potential_energy() + assert calc.pid != old_pid + + # Case 4: change of calc parameters, this will restart + calc.set(h=0.27) + h2o.get_potential_energy() + assert calc.pid != old_pid + + # Case 4: change of system state, will restart + calc.set(label="SPARC-1") + h2o.get_potential_energy() + assert calc.pid != old_pid + + calc.close() diff --git a/tests/test_sparc_bundle.py b/tests/test_sparc_bundle.py index b5976b10..71716756 100644 --- a/tests/test_sparc_bundle.py +++ b/tests/test_sparc_bundle.py @@ -6,6 +6,7 @@ import pytest curdir = Path(__file__).parent +repo_dir = curdir.parent test_psp_dir = curdir / "psps" test_output_dir = curdir / "outputs" @@ -133,21 +134,26 @@ def test_read_ion_inpt(): assert atoms.get_chemical_formula() == "O4Ti2" -def test_write_ion_inpt(fs): +def test_write_ion_inpt(): """Same example as in test_parse_atoms but try writing inpt and atoms""" from ase.build import bulk from ase.units import Angstrom, Bohr from sparc.io import SparcBundle - fs.create_dir("test.sparc") - atoms = bulk("Cu") * [4, 4, 4] - with pytest.raises(ValueError): - sp = SparcBundle(directory="test.sparc", mode="r") - sp._write_ion_and_inpt(atoms) - - sp = SparcBundle(directory="test.sparc", mode="w") - sp._write_ion_and_inpt(atoms, direct=True, copy_psp=False) + with tempfile.TemporaryDirectory() as tmpdir: + tmpdir = Path(tmpdir) + atoms = bulk("Cu") * [4, 4, 4] + with pytest.raises(ValueError): + sp = SparcBundle(directory=tmpdir, mode="r") + sp._write_ion_and_inpt(atoms) + + sp = SparcBundle(directory=tmpdir, mode="w") + sp._write_ion_and_inpt(atoms, direct=True, copy_psp=False) + assert sp.sorting is not None + print(sp.sorting) + assert np.isclose(sp.sorting["sort"], np.arange(0, 64)).all() + assert np.isclose(sp.sorting["resort"], np.arange(0, 64)).all() # Copy psp should have the psps available @@ -172,27 +178,29 @@ def test_write_ion_inpt_real(monkeypatch): assert len(list(Path(workdir).glob("*.psp8"))) == 1 -def test_bundle_diff_label(fs): +def test_bundle_diff_label(): from ase.build import bulk from ase.units import Angstrom, Bohr from sparc.io import SparcBundle - fs.create_dir("test.sparc") - atoms = bulk("Cu") * [4, 4, 4] - sp = SparcBundle(directory="test.sparc", mode="w", label="Cu") - sp._write_ion_and_inpt(atoms) + with tempfile.TemporaryDirectory() as tmpdir: + tmpdir = Path(tmpdir) - sp = SparcBundle(directory="test.sparc", mode="r") - assert sp.label == "Cu" - assert sp.directory.name == "test.sparc" + atoms = bulk("Cu") * [4, 4, 4] + sp = SparcBundle(directory=tmpdir, mode="w", label="Cu") + sp._write_ion_and_inpt(atoms) - # Write another into the bundle - sp = SparcBundle(directory="test.sparc", mode="w", label="Cu1") - sp._write_ion_and_inpt(atoms) + sp = SparcBundle(directory=tmpdir, mode="r") + assert sp.label == "Cu" + assert sp.directory.name == tmpdir.name - with pytest.raises(Exception): - sp = SparcBundle(directory="test.sparc", mode="r") + # Write another into the bundle + sp = SparcBundle(directory=tmpdir, mode="w", label="Cu1") + sp._write_ion_and_inpt(atoms) + + with pytest.raises(Exception): + sp = SparcBundle(directory=tmpdir, mode="r") def test_bundle_write_multi(): @@ -282,9 +290,13 @@ def test_bundle_nh3(): tmpdir = Path(tmpdir) sb = SparcBundle(directory=tmpdir, mode="w") sb._write_ion_and_inpt(atoms=nh3) + assert sb.sorting is not None + assert tuple(sb.sorting["sort"]) == (1, 2, 3, 0) + assert tuple(sb.sorting["resort"]) == (3, 0, 1, 2) # Read back, the sorting should remain the same sb2 = SparcBundle(directory=tmpdir, mode="r") atoms = sb2.convert_to_ase() + assert tuple(sb2.sorting["sort"]) == (1, 2, 3, 0) assert tuple(sb2.sorting["resort"]) == (3, 0, 1, 2) assert tuple(atoms.get_chemical_symbols()) == ("N", "H", "H", "H") assert atoms.constraints[0].index[0] == 0 diff --git a/tests/test_static_parser.py b/tests/test_static_parser.py index cf185765..7f7da38b 100644 --- a/tests/test_static_parser.py +++ b/tests/test_static_parser.py @@ -1,4 +1,5 @@ import os +import tempfile from pathlib import Path import numpy as np @@ -7,19 +8,19 @@ curdir = Path(__file__).parent test_output_dir = curdir / "outputs" +repo_dir = curdir.parent -def test_static_parser(fs): - from sparc.common import repo_dir - - # Pyfakefs requires following line to add the external data folders - fs.add_real_directory(repo_dir) +def test_static_parser(): from sparc.sparc_parsers.static import _read_static - fs.create_file("test.static") - with open("test.static", "w") as fd: - fd.write( - """*************************************************************************** + with tempfile.TemporaryDirectory() as tmpdir: + tmpdir = Path(tmpdir) + static_file = tmpdir / "test.static" + + with open(static_file, "w") as fd: + fd.write( + """*************************************************************************** Atom positions *************************************************************************** Fractional coordinates of Fe: @@ -33,30 +34,30 @@ def test_static_parser(fs): -2.1918863425E+04 1.3932450782E+03 -5.1023512490E+01 1.3932450782E+03 -2.1975897437E+04 -1.2676410947E+02 -5.1023512490E+01 -1.2676410947E+02 -2.2380745784E+04 - """ + """ + ) + data_dict = _read_static(static_file) + assert "static" in data_dict + static_dict = data_dict["static"][0] + assert "atoms" in static_dict + assert tuple(static_dict["atoms"]["symbols"]) == ("Fe", "Fe") + assert np.isclose(static_dict["free energy"], -2.283157353113279e02 * Hartree) + assert static_dict["forces"].shape == (2, 3) + assert np.isclose( + static_dict["forces"][0, 0], 8.0738249305e-01 * Hartree / Bohr ) - data_dict = _read_static("test.static") - assert "static" in data_dict - static_dict = data_dict["static"] - assert "atoms" in static_dict - assert tuple(static_dict["atoms"]["symbols"]) == ("Fe", "Fe") - assert np.isclose(static_dict["free energy"], -2.283157353113279e02 * Hartree) - assert static_dict["forces"].shape == (2, 3) - assert np.isclose(static_dict["forces"][0, 0], 8.0738249305e-01 * Hartree / Bohr) - assert static_dict["stress"].shape == (6,) - - -def test_static_parser_missing_fields(fs): - from sparc.common import repo_dir - - # Pyfakefs requires following line to add the external data folders - fs.add_real_directory(repo_dir) + assert static_dict["stress"].shape == (6,) + + +def test_static_parser_missing_fields(): from sparc.sparc_parsers.static import _add_cell_info, _read_static - fs.create_file("test.static") - with open("test.static", "w") as fd: - fd.write( - """*************************************************************************** + with tempfile.TemporaryDirectory() as tmpdir: + tmpdir = Path(tmpdir) + static_file = tmpdir / "test.static" + with open(static_file, "w") as fd: + fd.write( + """*************************************************************************** Atom positions *************************************************************************** Fractional coordinates of Al: @@ -64,50 +65,323 @@ def test_static_parser_missing_fields(fs): Total free energy (Ha): -2.212996080865029E+00 Atomic forces (Ha/Bohr): 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 - """ + """ + ) + data_dict = _read_static(static_file) + assert "static" in data_dict + static_dict = data_dict["static"][0] + assert "atoms" in static_dict + assert "stress" not in static_dict + assert tuple(static_dict["atoms"]["symbols"]) == ("Al",) + cell = ( + np.array([[0.5, 0.5, 0.0], [0.0, 0.5, 0.5], [0.5, 0.0, 0.5]]) + * 5.656854249492380 + * Bohr ) - data_dict = _read_static("test.static") - assert "static" in data_dict - static_dict = data_dict["static"] - assert "atoms" in static_dict - assert "stress" not in static_dict - assert tuple(static_dict["atoms"]["symbols"]) == ("Al",) - cell = ( - np.array([[0.5, 0.5, 0.0], [0.0, 0.5, 0.5], [0.5, 0.0, 0.5]]) - * 5.656854249492380 - * Bohr - ) - new_data_dict = _add_cell_info(data_dict, cell) - - assert "coord" in new_data_dict["static"]["atoms"] - assert new_data_dict["static"]["atoms"]["coord"].shape == (1, 3) - assert np.isclose(new_data_dict["static"]["atoms"]["coord"][0, 0], 0) - - -def test_static_parser_no_atoms(fs): - from sparc.common import repo_dir - - # Pyfakefs requires following line to add the external data folders - fs.add_real_directory(repo_dir) + new_data_dict = _add_cell_info([static_dict], cell)[0] + + assert "coord" in new_data_dict["atoms"] + assert new_data_dict["atoms"]["coord"].shape == (1, 3) + assert np.isclose(new_data_dict["atoms"]["coord"][0, 0], 0) + + +def test_static_parser_no_atoms(): from sparc.sparc_parsers.static import _add_cell_info, _read_static - fs.create_file("test.static") - with open("test.static", "w") as fd: - fd.write( - """ + with tempfile.TemporaryDirectory() as tmpdir: + tmpdir = Path(tmpdir) + static_file = tmpdir / "test.static" + with open(static_file, "w") as fd: + fd.write( + """ Total free energy (Ha): -2.212996080865029E+00 - """ + """ + ) + data_dict = _read_static(static_file) + assert "static" in data_dict + static_dict = data_dict["static"][0] + assert "atoms" not in static_dict + assert "stress" not in static_dict + cell = ( + np.array([[0.5, 0.5, 0.0], [0.0, 0.5, 0.5], [0.5, 0.0, 0.5]]) + * 5.656854249492380 + * Bohr ) - data_dict = _read_static("test.static") - assert "static" in data_dict - static_dict = data_dict["static"] - assert "atoms" not in static_dict - assert "stress" not in static_dict - cell = ( - np.array([[0.5, 0.5, 0.0], [0.0, 0.5, 0.5], [0.5, 0.0, 0.5]]) - * 5.656854249492380 - * Bohr - ) - new_data_dict = _add_cell_info(data_dict, cell) - - assert "atoms" not in new_data_dict["static"] + new_data_dict = _add_cell_info([data_dict], cell)[0] + + assert "atoms" not in new_data_dict + + +def test_static_multi_image_same_cell(): + """Read a static file with multiple images (like in socket mode) + + In this test, the lattice for each image is the same (ionic relaxation) + """ + from sparc.sparc_parsers.static import _add_cell_info, _read_static + + cell = np.array([[4.05, 0.0, 0.0], [0.0, 4.05, 0.0], [0.0, 0.0, 4.05]]) + + with tempfile.TemporaryDirectory() as tmpdir: + tmpdir = Path(tmpdir) + static_file = tmpdir / "test.static" + with open(static_file, "w") as fd: + fd.write( + """*************************************************************************** + Atom positions (socket step 1) +*************************************************************************** +Fractional coordinates of Al: + 0.0245290938 0.9931721333 0.0319846198 + 0.0752113506 0.4884368716 0.4884376815 + 0.5779858173 0.0378980123 0.4768160790 + 0.5267930889 0.4771151753 0.9770010000 +Lattice (Bohr): + 7.6533908096E+00 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 7.6533908096E+00 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 7.6533908096E+00 +Total free energy (Ha): -9.043005588833887E+00 +Atomic forces (Ha/Bohr): + 4.5944553076E-03 -2.9203865816E-04 -9.9557951003E-03 + -2.3316843645E-03 5.5280429722E-03 4.4777314303E-03 + -4.0851154286E-03 -1.3853146416E-02 5.0853960964E-03 + 1.8223444855E-03 8.6171421021E-03 3.9266757367E-04 +Stress (GPa): + -2.1676825726E+01 -2.6949376288E-01 8.3753040021E-01 + -2.6949376288E-01 1.0418218149E+01 4.4819979749E-03 + 8.3753040021E-01 4.4819979749E-03 -2.5633685934E+01 +*************************************************************************** + Atom positions (socket step 2) +*************************************************************************** +Fractional coordinates of Al: + 0.0246648938 0.9931635012 0.0316903531 + 0.0751424321 0.4886002642 0.4885700296 + 0.5778650741 0.0374885506 0.4769663901 + 0.5268469531 0.4773698741 0.9770126049 +Lattice (Bohr): + 7.6533908096E+00 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 7.6533908096E+00 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 7.6533908096E+00 +Total free energy (Ha): -9.043161352197208E+00 +Atomic forces (Ha/Bohr): + 4.3923550661E-03 -2.4509690104E-04 -9.8419548499E-03 + -2.2709031436E-03 5.4167018956E-03 4.4134407123E-03 + -3.9970707817E-03 -1.3709267553E-02 4.9648744789E-03 + 1.8756188591E-03 8.5376625582E-03 4.6363965864E-04 +Stress (GPa): + -2.1692356285E+01 -2.6724550796E-01 8.2319727453E-01 + -2.6724550796E-01 1.0434880328E+01 3.2822223336E-03 + 8.2319727453E-01 3.2822223336E-03 -2.5491008099E+01 +*************************************************************************** + Atom positions (socket step 3) +*************************************************************************** +Fractional coordinates of Al: + 0.0294363605 0.9928972494 0.0209989185 + 0.0726755235 0.4944844938 0.4933644049 + 0.5735230074 0.0225960074 0.4823597926 + 0.5288844593 0.4866444395 0.9775162642 +Lattice (Bohr): + 7.6533908096E+00 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 7.6533908096E+00 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 7.6533908096E+00 +Total free energy (Ha): -9.047001594631228E+00 +Atomic forces (Ha/Bohr): + 2.4156119100E-03 1.2164081954E-03 -6.0736428757E-03 + -2.4501250186E-03 2.5307557367E-03 2.0646849306E-03 + -2.2623980616E-03 -8.4907372223E-03 2.2296183039E-03 + 2.2969111703E-03 4.7435732902E-03 1.7793396413E-03 +Stress (GPa): + -2.0388752465E+01 -1.3826995208E-01 3.3893431251E-01 + -1.3826995208E-01 1.0147311461E+01 -6.6073109432E-03 + 3.3893431251E-01 -6.6073109432E-03 -2.2513420091E+01 + """ + ) + data_dict = _read_static(static_file) + assert "static" in data_dict + assert len(data_dict["static"]) == 3 + steps = data_dict["static"] + for step in steps: + assert "atoms" in step + assert "coord_frac" in step["atoms"] + assert "lattice" in step + assert "free energy" in step + assert "forces" in step + assert "stress" in step + + # The lattices are the same + assert np.isclose(step["lattice"], cell, 1.0e-6).all() + + +def test_static_multi_image_diff_cell(): + """Read a static file with multiple images (like in socket mode) + + In this test, the lattice for each image is different (ionic relaxation) + """ + from sparc.sparc_parsers.static import _add_cell_info, _read_static + + cell = np.array([[4.05, 0.0, 0.0], [0.0, 4.05, 0.0], [0.0, 0.0, 4.05]]) + + with tempfile.TemporaryDirectory() as tmpdir: + tmpdir = Path(tmpdir) + static_file = tmpdir / "test.static" + with open(static_file, "w") as fd: + fd.write( + """*************************************************************************** + Atom positions (socket step 1) +*************************************************************************** +Fractional coordinates of Al: + 0.0435568480 0.0098804249 0.0241663700 + 0.0553306963 0.5461125430 0.4758696820 + 0.5234589733 -0.0037372150 0.4974513864 + 0.5101382346 0.5035566314 0.0359079878 +Lattice (Bohr): + 7.6533908096E+00 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 7.6533908096E+00 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 7.6533908096E+00 +Total free energy (Ha): -9.041897494954259E+00 +Atomic forces (Ha/Bohr): + -6.3263660275E-03 4.1224438525E-03 -9.7573141360E-03 + -1.1198940824E-02 -9.4391851504E-03 1.3724648200E-02 + 7.1551844744E-03 6.8108725330E-03 8.1322757442E-03 + 1.0370122377E-02 -1.4941312350E-03 -1.2099609809E-02 +Stress (GPa): + -1.2943266427E+01 -7.3004908329E-01 1.0042725753E+00 + -7.3004908329E-01 -1.3976465331E+01 5.9432478434E-01 + 1.0042725753E+00 5.9432478434E-01 -8.2525496305E+00 +*************************************************************************** + Atom positions (socket step 2) +*************************************************************************** +Fractional coordinates of Al: + 0.0401072929 -0.0151050966 -0.0130412778 + -0.0264930524 0.5213680896 0.4431718840 + 0.5430817720 -0.0187952321 0.5078775085 + 0.4938427068 0.5361014305 -0.0508676718 +Lattice (Bohr): + 7.7299247177E+00 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 7.7299247177E+00 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 7.7299247177E+00 +Total free energy (Ha): -9.043789471327491E+00 +Atomic forces (Ha/Bohr): + -4.5160329928E-03 1.0836654669E-02 -2.0034847850E-03 + 7.8472069094E-03 -1.0356602905E-02 4.6601556005E-03 + -5.6452194926E-03 1.4120642271E-02 -9.1708495469E-03 + 2.3140455760E-03 -1.4600694035E-02 6.5141787315E-03 +Stress (GPa): + -7.3542604262E+00 1.8630500028E+00 -7.3044231388E-01 + 1.8630500028E+00 -2.2936813817E+01 1.6489555596E+00 + -7.3044231388E-01 1.6489555596E+00 -9.3987769886E-01 +*************************************************************************** + Atom positions (socket step 3) +*************************************************************************** +Fractional coordinates of Al: + -0.0102903172 -0.0013893044 -0.0527455826 + 0.0405005138 0.4557176399 0.4792161144 + 0.5124168251 -0.0307478540 0.4738777230 + 0.4775553675 0.5136161492 0.0565977287 +Lattice (Bohr): + 7.8064586258E+00 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 7.8064586258E+00 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 7.8064586258E+00 +Total free energy (Ha): -9.049938894899322E+00 +Atomic forces (Ha/Bohr): + 3.6109364340E-03 -2.6690542034E-03 -4.0562261364E-03 + -1.3775701683E-02 4.3698977978E-03 5.4623877892E-03 + 2.2823680670E-03 5.1324965010E-03 4.1411554263E-03 + 7.8823971824E-03 -6.8333400954E-03 -5.5473170791E-03 +Stress (GPa): + 5.3653952236E+00 5.5029845435E-01 1.4612463857E+00 + 5.5029845435E-01 8.7131123988E-01 -8.1756988882E-01 + 1.4612463857E+00 -8.1756988882E-01 -3.3530577155E+01 + """ + ) + data_dict = _read_static(static_file) + assert "static" in data_dict + assert len(data_dict["static"]) == 3 + steps = data_dict["static"] + ratios = [1.0, 1.01, 1.02] + for i, step in enumerate(steps): + assert "atoms" in step + assert "coord_frac" in step["atoms"] + assert "lattice" in step + assert "free energy" in step + assert "forces" in step + assert "stress" in step + + # The lattices are the same + assert np.isclose(step["lattice"], cell * ratios[i], 1.0e-6).all() + + +def test_static_incomplete(): + """Read a multi-image static file that is broken + due to abrupt stop + + In this test, the lattice for each image is different (ionic relaxation) + """ + from sparc.sparc_parsers.static import _add_cell_info, _read_static + + with tempfile.TemporaryDirectory() as tmpdir: + tmpdir = Path(tmpdir) + content = """*************************************************************************** + Atom positions (socket step 1) +*************************************************************************** +Fractional coordinates of Al: + 0.0435568469 0.0098804247 0.0241663704 + 0.0553306963 0.5461125432 0.4758696815 + 0.5234589728 -0.0037372148 0.4974513852 + 0.5101382346 0.5035566321 0.0359079877 +Lattice (Bohr): + 7.6533908096E+00 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 7.6533908096E+00 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 7.6533908096E+00 +Total free energy (Ha): -9.041897494881022E+00 +Atomic forces (Ha/Bohr): + -6.3263659031E-03 4.1224440526E-03 -9.7573144850E-03 + -1.1198940888E-02 -9.4391853227E-03 1.3724648407E-02 + 7.1551844772E-03 6.8108726360E-03 8.1322760704E-03 + 1.0370122314E-02 -1.4941313660E-03 -1.2099609992E-02 +Stress (GPa): + -1.2943266261E+01 -7.3004908368E-01 1.0042725771E+00 + -7.3004908368E-01 -1.3976465176E+01 5.9432479567E-01 + 1.0042725771E+00 5.9432479567E-01 -8.2525500281E+00 +*************************************************************************** + Atom positions (socket step 2) +*************************************************************************** +Fractional coordinates of Al: + 0.0401072938 -0.0151050963 -0.0130412790 + -0.0264930519 0.5213680889 0.4431718840 + 0.5430817728 -0.0187952321 0.5078775086 + 0.4938427062 0.5361014296 -0.0508676716 +Lattice (Bohr): + 7.6533908096E+00 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 7.6533908096E+00 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 7.6533908096E+00 +Total free energy (Ha): -9.039359835390405E+00 +Atomic forces (Ha/Bohr): + -5.6420435958E-03 1.2313126326E-02 -2.8998717685E-03 + 9.5779301732E-03 -1.1726647745E-02 5.8218036947E-03 + -7.0526004868E-03 1.5921660989E-02 -1.0900664252E-02 + 3.1167139094E-03 -1.6508139571E-02 7.9787323255E-03 +Stress (GPa): + -1.1079730116E+01 2.1369400165E+00 -5.5506801999E-01 + 2.1369400165E+00 -2.4342715311E+01 1.9045396297E+00 + -5.5506801999E-01 1.9045396297E+00 -3.7041195294E+00 +*************************************************************************** + Atom positions (socket step 3) +*************************************************************************** +Fractional coordinates of Al: + -0.0102903160 -0.0013893037 -0.0527455827 + 0.0405005136 0.4557176395 0.4792161136 + 0.5124168247 -0.0307478543 0.4738777235 + 0.4775553679 0.5136161481 0.0565977284 +Lattice (Bohr): + 7.6533908096E+00 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 7.6533908096E+00 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 7.6533908096E+00 + """ + static_file = tmpdir / "test.static" + with open(static_file, "w") as fd: + fd.write(content) + data_dict = _read_static(static_file) + steps = data_dict["static"] + assert len(steps) == 3 + assert "free energy" not in steps[2] + assert "forces" not in steps[2] + assert "stress" not in steps[2]